------- SrFeAsF.scf0 -------- --------- :ITE807:807. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.41052E+00 :EFG001: EFG = 0.72306 *10**21 V / m**2 V20 TOT/SRF= 0.62619 -0.03241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36153 0.00000 0.00000 -0.36153 0.00000 0.00000 0.00000 -0.36153 0.00000 0.00000 -0.36153 0.00000 0.00000 0.00000 0.72306 0.00000 0.00000 0.72306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19891E+00 :EFG002: EFG = -2.89923 *10**21 V / m**2 V20 TOT/SRF= -2.51081 -0.02348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.44962 0.00000 0.00000 1.44962 0.00000 0.00000 0.00000 1.44962 0.00000 0.00000 1.44962 0.00000 0.00000 0.00000 -2.89923 0.00000 0.00000 -2.89923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10322E+00 :EFG003: EFG = -1.91448 *10**21 V / m**2 V20 TOT/SRF= -1.65799 -0.02314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95724 0.00000 0.00000 0.95724 0.00000 0.00000 0.00000 0.95724 0.00000 0.00000 0.95724 0.00000 0.00000 0.00000 -1.91448 0.00000 0.00000 -1.91448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54303E+00 :EFG004: EFG = 1.68425 *10**21 V / m**2 V20 TOT/SRF= 1.45860 0.05189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84213 0.00000 0.00000 -0.84213 0.00000 0.00000 0.00000 -0.84213 0.00000 0.00000 -0.84213 0.00000 0.00000 0.00000 1.68425 0.00000 0.00000 1.68425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 771.893 0.000 0.000 771.893 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.429 0.000 0.000 -141.429 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470829E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470829E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4643030E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4643030E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170206E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170206E-01 :DEN : DENSITY INTEGRALS = -11403.550894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44714 0.32689 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21062 -0.44714 -0.76349 v5,v5c,v5x -0.36718 0.32689 -0.69407 :VZERY:v0,v0c,v0x -0.70558 0.00000 -0.70558 v5,v5c,v5x -0.70558 0.00000 -0.70558 :VZERX:v0,v0c,v0x 0.19284 0.78442 -0.59158 v5,v5c,v5x 0.19284 0.78442 -0.59158 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3275 E(BOTTOM)= 0.085 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1130 E(BOTTOM)= -2.172 E(TOP)= -2.054 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1400 E(BOTTOM)= -2.569 E(TOP)= -1.711 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3390 E(BOTTOM)= -1.528 E(TOP)= -1.150 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4790273 -3.4790273 -3.4743136 -3.4743136 -3.4684406 :EIG00006: -3.4674232 -2.1003104 -2.1002434 -2.0994014 -2.0993734 :EIG00011: -2.0992279 -2.0992279 -2.0991744 -2.0991744 -2.0979652 :EIG00016: -2.0979577 -2.0884169 -2.0838121 -1.3201709 -1.2857965 :EIG00021: -0.7681226 -0.7681226 -0.7637124 -0.7603822 -0.7603822 :EIG00026: -0.7498870 -0.4054020 -0.3169817 0.0145041 0.0169515 :EIG00031: 0.0169515 0.0377707 0.1073336 0.1073336 0.1367785 :EIG00036: 0.1783882 0.2100116 0.2100116 0.2565380 0.2793531 :EIG00041: 0.2793531 0.3597343 0.3954969 0.3995049 0.4255263 :EIG00046: 0.4255263 0.4433122 0.5194208 0.6268880 0.6268880 :EIG00051: 0.6773863 0.6780704 0.7125981 0.7252017 0.8576347 :EIG00056: 0.8851620 0.9133158 0.9253417 0.9326773 0.9536336 :EIG00061: 0.9536336 0.9548044 0.9748155 0.9748155 1.0663909 :EIG00066: 1.0663909 1.0902011 1.1743939 1.2645509 1.2645509 :EIG00071: 1.2708770 1.3240728 1.4008166 1.4476001 1.4531912 :EIG00076: 1.4531912 1.4635621 1.4635621 1.5441980 1.6152915 :EIG00081: 1.6231944 1.7366794 1.7366794 1.7548651 1.8071044 :EIG00086: 1.8135376 1.8135376 1.8220616 1.8758540 1.9954944 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.202381 0.242049 2.00000000 :BAN00039: 39 0.217982 0.299171 2.00000000 :BAN00040: 40 0.236449 0.299171 2.00000000 :BAN00041: 41 0.269423 0.328534 2.00000000 :BAN00042: 42 0.301995 0.361509 2.00000000 :BAN00043: 43 0.308444 0.399487 2.00000000 :BAN00044: 44 0.308444 0.402133 2.00000000 :BAN00045: 45 0.361160 0.425697 1.92912777 :BAN00046: 46 0.362108 0.425697 1.90069106 :BAN00047: 47 0.383489 0.523096 0.08777282 :BAN00048: 48 0.383489 0.535142 0.08240834 :BAN00049: 49 0.468465 0.626888 0.00000000 :BAN00050: 50 0.468465 0.626888 0.00000000 :BAN00051: 51 0.661494 0.781782 0.00000000 :BAN00052: 52 0.678070 0.807512 0.00000000 :BAN00053: 53 0.712598 0.835649 0.00000000 Energy to separate low and high energystates: -0.05013 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90782 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50626 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3941 6.4337 6.1882 0.0269 2.1243 4.3094 0.0000 1.2643 1.2668 1.2002 2.4568 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0892 -0.3761 6.0633 -3.4347 0.0734 -0.3630 0.0062 -0.5882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3049 0.1861 0.3705 0.2183 6.1148 0.3440 0.0207 0.2601 :VZZ001: EFG INSIDE SPHERE 1 = 2.242919 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1794 1.617010.0148 0.0102 0.5481 1.0689 0.0000 2.0023 2.0050 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1020 -0.3331 0.0115 -0.5275 9.9590 -2.0992 0.0003 -2.0131 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0774 0.2025 1.6056 0.2201 0.0558 0.3307 0.0099 0.3423 :VZZ002: EFG INSIDE SPHERE 2 = -2.633592 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.539078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4211 0.1504 0.0118 1.8088 3.6123 0.0000 0.0183 0.0267 0.0277 0.0777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0807 5.2658 -0.7653 0.0048 -0.8481 0.0009 -1.0814 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1410 0.1553 0.1152 0.1456 0.1705 0.0109 0.1200 :VZZ003: EFG INSIDE SPHERE 3 = -1.714908 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.497146 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4744 0.0307 0.0107 1.8133 3.6611 0.0000 0.0032 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2947 0.0852 -0.8247 0.0210 -0.8956 0.0081 -0.9189 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1773 5.3891 0.0544 0.0098 0.1734 0.0026 0.1467 :VZZ004: EFG INSIDE SPHERE 4 = 1.629488 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.084604963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.375514148 Ry :2S 001: 2S -59.299621361 Ry :2PP001: 2P* -51.001879300 Ry :2P 001: 2P -50.084452066 Ry :3S 001: 3S -5.967357535 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.818 0.000 0.000 -603.818 :1S 002: 1S -860.203032871 Ry :2S 002: 2S -108.335923847 Ry :2PP002: 2P* -96.692406617 Ry :2P 002: 2P -94.005131451 Ry :3S 002: 3S -13.093204247 Ry :3PP002: 3P* -9.182172457 Ry :3P 002: 3P -8.813131706 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.592 0.000 0.000 143.592 :1S 003: 1S -1169.980540213 Ry :2S 003: 2S -157.591347518 Ry :2PP003: 2P* -143.329584971 Ry :2P 003: 2P -138.301577416 Ry :3S 003: 3S -23.590041563 Ry :3PP003: 3P* -18.411263162 Ry :3P 003: 3P -17.640494910 Ry :3DD003: 3D* -8.553668042 Ry :3D 003: 3D -8.419172148 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.735011494 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.910871 0.000000 14883.135890 14889.046761 :RTO002: 2 38.968267 0.000000 34991.552163 35030.520430 :RTO003: 3 135.814410 0.000000 59854.015223 59989.829634 :RTO004: 4 23.399846 0.000000 439.211129 462.610975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1803395 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0489550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5389152 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4971461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1846641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0593177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378056 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0169532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0084746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008842 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002494 :DIS : CHARGE DISTANCE ( 0.0169532 for atom 1 spin 1) 0.0066403 :BIG check (qbig,qrms,qtot) 0.565D-02 0.671D-02 0.664D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15316 DISTAN 0.0040365 :CHARG: CLM CHARGE TOTAL 5.64605 DISTAN 0.0057021 :REDuction and DMIX in Broyd: 1.0867 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1846507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590586 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139533 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378333 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719593 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 168.075 0.000 0.000 168.075 partial forces :FOR003: 3.ATOM 2.163 0.000 0.000 2.163 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 168.075 partial forces :FCA003: 3.ATOM 0.000 0.000 2.163 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 168.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.163000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE808:808. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.41022E+00 :EFG001: EFG = 0.75945 *10**21 V / m**2 V20 TOT/SRF= 0.65770 -0.03247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37973 0.00000 0.00000 -0.37973 0.00000 0.00000 0.00000 -0.37973 0.00000 0.00000 -0.37973 0.00000 0.00000 0.00000 0.75945 0.00000 0.00000 0.75945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19886E+00 :EFG002: EFG = -2.89342 *10**21 V / m**2 V20 TOT/SRF= -2.50578 -0.02351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.44671 0.00000 0.00000 1.44671 0.00000 0.00000 0.00000 1.44671 0.00000 0.00000 1.44671 0.00000 0.00000 0.00000 -2.89342 0.00000 0.00000 -2.89342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10334E+00 :EFG003: EFG = -1.91005 *10**21 V / m**2 V20 TOT/SRF= -1.65416 -0.02302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95503 0.00000 0.00000 0.95503 0.00000 0.00000 0.00000 0.95503 0.00000 0.00000 0.95503 0.00000 0.00000 0.00000 -1.91005 0.00000 0.00000 -1.91005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54320E+00 :EFG004: EFG = 1.68449 *10**21 V / m**2 V20 TOT/SRF= 1.45881 0.05190 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84224 0.00000 0.00000 -0.84224 0.00000 0.00000 0.00000 -0.84224 0.00000 0.00000 -0.84224 0.00000 0.00000 0.00000 1.68449 0.00000 0.00000 1.68449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.955 0.000 0.000 775.955 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.110 0.000 0.000 -143.110 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4006818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470973E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4642504E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4642504E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170208E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170208E-01 :DEN : DENSITY INTEGRALS = -11403.560815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44743 0.32706 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21088 -0.44743 -0.76345 v5,v5c,v5x -0.36701 0.32706 -0.69407 :VZERY:v0,v0c,v0x -0.70558 0.00000 -0.70558 v5,v5c,v5x -0.70558 0.00000 -0.70558 :VZERX:v0,v0c,v0x 0.19284 0.78443 -0.59159 v5,v5c,v5x 0.19284 0.78443 -0.59159 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3275 E(BOTTOM)= 0.085 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1130 E(BOTTOM)= -2.172 E(TOP)= -2.054 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1400 E(BOTTOM)= -2.569 E(TOP)= -1.711 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3390 E(BOTTOM)= -1.528 E(TOP)= -1.150 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4791559 -3.4791559 -3.4744418 -3.4744418 -3.4687291 :EIG00006: -3.4677117 -2.1002566 -2.1001896 -2.0993471 -2.0993190 :EIG00011: -2.0991754 -2.0991754 -2.0991218 -2.0991218 -2.0979132 :EIG00016: -2.0979056 -2.0882926 -2.0836887 -1.3199989 -1.2856218 :EIG00021: -0.7679931 -0.7679931 -0.7636095 -0.7602532 -0.7602532 :EIG00026: -0.7497840 -0.4055087 -0.3170336 0.0146502 0.0171202 :EIG00031: 0.0171202 0.0379404 0.1075036 0.1075036 0.1366827 :EIG00036: 0.1782805 0.2098345 0.2098345 0.2563756 0.2792029 :EIG00041: 0.2792029 0.3594956 0.3953354 0.3993638 0.4253329 :EIG00046: 0.4253329 0.4431840 0.5194218 0.6268080 0.6268080 :EIG00051: 0.6773776 0.6780603 0.7126116 0.7251006 0.8576886 :EIG00056: 0.8852865 0.9133953 0.9254548 0.9325843 0.9536185 :EIG00061: 0.9536185 0.9548644 0.9748471 0.9748471 1.0664340 :EIG00066: 1.0664340 1.0901788 1.1744097 1.2645813 1.2645813 :EIG00071: 1.2708632 1.3241397 1.4007507 1.4475259 1.4531078 :EIG00076: 1.4531078 1.4636127 1.4636127 1.5440567 1.6152767 :EIG00081: 1.6231929 1.7366688 1.7366688 1.7549241 1.8071294 :EIG00086: 1.8135417 1.8135417 1.8220914 1.8757886 1.9955353 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.202260 0.241954 2.00000000 :BAN00039: 39 0.217820 0.299049 2.00000000 :BAN00040: 40 0.236331 0.299049 2.00000000 :BAN00041: 41 0.269271 0.328352 2.00000000 :BAN00042: 42 0.301789 0.361268 2.00000000 :BAN00043: 43 0.308232 0.399346 2.00000000 :BAN00044: 44 0.308232 0.401983 2.00000000 :BAN00045: 45 0.360955 0.425503 1.92932405 :BAN00046: 46 0.361926 0.425503 1.90082760 :BAN00047: 47 0.383260 0.523010 0.08763361 :BAN00048: 48 0.383260 0.535081 0.08221473 :BAN00049: 49 0.468299 0.626808 0.00000000 :BAN00050: 50 0.468299 0.626808 0.00000000 :BAN00051: 51 0.661535 0.781756 0.00000000 :BAN00052: 52 0.678060 0.807501 0.00000000 :BAN00053: 53 0.712612 0.835634 0.00000000 Energy to separate low and high energystates: -0.04997 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90765 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50610 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4338 6.1892 0.0269 2.1243 4.3095 0.0000 1.2648 1.2666 1.2000 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0892 -0.3762 6.0633 -3.4349 0.0735 -0.3631 0.0062 -0.5883 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3050 0.1860 0.3705 0.2182 6.1158 0.3438 0.0207 0.2600 :VZZ001: EFG INSIDE SPHERE 1 = 2.195999 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1794 1.616610.0148 0.0102 0.5480 1.0686 0.0000 2.0023 2.0050 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1019 -0.3332 0.0115 -0.5271 9.9590 -2.0991 0.0003 -2.0127 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0775 0.2023 1.6051 0.2200 0.0558 0.3304 0.0099 0.3422 :VZZ002: EFG INSIDE SPHERE 2 = -2.627825 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4211 0.1503 0.0118 1.8088 3.6123 0.0000 0.0183 0.0267 0.0277 0.0776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0806 5.2658 -0.7652 0.0048 -0.8482 0.0009 -1.0813 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1410 0.1553 0.1152 0.1455 0.1704 0.0109 0.1201 :VZZ003: EFG INSIDE SPHERE 3 = -1.712766 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.497058 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4743 0.0307 0.0107 1.8132 3.6611 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2945 0.0852 -0.8247 0.0210 -0.8954 0.0081 -0.9188 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1771 5.3891 0.0545 0.0098 0.1733 0.0026 0.1467 :VZZ004: EFG INSIDE SPHERE 4 = 1.630671 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.085173696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.375498156 Ry :2S 001: 2S -59.299631691 Ry :2PP001: 2P* -51.001883447 Ry :2P 001: 2P -50.084456808 Ry :3S 001: 3S -5.967530238 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.867 0.000 0.000 -605.867 :1S 002: 1S -860.202930544 Ry :2S 002: 2S -108.335840123 Ry :2PP002: 2P* -96.692320163 Ry :2P 002: 2P -94.005045363 Ry :3S 002: 3S -13.093145400 Ry :3PP002: 3P* -9.182114228 Ry :3P 002: 3P -8.813074076 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.836 0.000 0.000 144.836 :1S 003: 1S -1169.980403344 Ry :2S 003: 2S -157.591212105 Ry :2PP003: 2P* -143.329449296 Ry :2P 003: 2P -138.301441785 Ry :3S 003: 3S -23.589909328 Ry :3PP003: 3P* -18.411130912 Ry :3P 003: 3P -17.640362751 Ry :3DD003: 3D* -8.553535813 Ry :3D 003: 3D -8.419039953 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.734829657 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.912586 0.000000 14883.132689 14889.045275 :RTO002: 2 38.967168 0.000000 34991.551143 35030.518311 :RTO003: 3 135.813064 0.000000 59854.015081 59989.828145 :RTO004: 4 23.399733 0.000000 439.211121 462.610854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1791647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0501760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8225014 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5387877 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4970582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1846507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590586 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139533 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378333 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0162428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0079040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007658 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002032 :DIS : CHARGE DISTANCE ( 0.0162428 for atom 1 spin 1) 0.0062790 :BIG check (qbig,qrms,qtot) 0.541D-02 0.639D-02 0.628D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15293 DISTAN 0.0038686 :CHARG: CLM CHARGE TOTAL 5.64604 DISTAN 0.0055382 :REDuction and DMIX in Broyd: 1.0873 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9649 Expected 1.0000 Next 0.7688 All 0.9705 :INFO : Bounds 0.258D-01 0.200D+00 0.130D+00 0.258D-01 :DIRM : MEMORY 1/8 RESCALE 3.927 RED 0.965 PRED 1.000 NEXT 0.769 :INFO : DMIXM and Projections 0.258D-01 0.769D+00 :DIRP : |BROYD|= 0.216D-01 |PRATT|= 0.151D-02 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.882D-01 |PRATT|= 0.617D-02 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1840128 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0557989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170983 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381836 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4969128 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 170.088 0.000 0.000 170.088 partial forces :FOR003: 3.ATOM 1.726 0.000 0.000 1.726 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 170.088 partial forces :FCA003: 3.ATOM 0.000 0.000 1.726 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 170.088000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.726000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE809:809. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40630E+00 :EFG001: EFG = 1.26485 *10**21 V / m**2 V20 TOT/SRF= 1.09539 -0.03307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.63242 0.00000 0.00000 -0.63242 0.00000 0.00000 0.00000 -0.63242 0.00000 0.00000 -0.63242 0.00000 0.00000 0.00000 1.26485 0.00000 0.00000 1.26485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19834E+00 :EFG002: EFG = -2.80763 *10**21 V / m**2 V20 TOT/SRF= -2.43148 -0.02379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40381 0.00000 0.00000 1.40381 0.00000 0.00000 0.00000 1.40381 0.00000 0.00000 1.40381 0.00000 0.00000 0.00000 -2.80763 0.00000 0.00000 -2.80763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10480E+00 :EFG003: EFG = -1.84574 *10**21 V / m**2 V20 TOT/SRF= -1.59845 -0.02133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92287 0.00000 0.00000 0.92287 0.00000 0.00000 0.00000 0.92287 0.00000 0.00000 0.92287 0.00000 0.00000 0.00000 -1.84574 0.00000 0.00000 -1.84574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54531E+00 :EFG004: EFG = 1.68826 *10**21 V / m**2 V20 TOT/SRF= 1.46208 0.05192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84413 0.00000 0.00000 -0.84413 0.00000 0.00000 0.00000 -0.84413 0.00000 0.00000 -0.84413 0.00000 0.00000 0.00000 1.68826 0.00000 0.00000 1.68826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 826.566 0.000 0.000 826.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 163.289 0.000 0.000 -163.289 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048796E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048796E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3475242E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3475242E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4635693E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4635693E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170239E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170239E-01 :DEN : DENSITY INTEGRALS = -11403.725602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45101 0.32917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21399 -0.45101 -0.76297 v5,v5c,v5x -0.36488 0.32917 -0.69405 :VZERY:v0,v0c,v0x -0.70556 0.00000 -0.70556 v5,v5c,v5x -0.70556 0.00000 -0.70556 :VZERX:v0,v0c,v0x 0.19289 0.78454 -0.59166 v5,v5c,v5x 0.19289 0.78454 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1120 E(BOTTOM)= -2.172 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1385 E(BOTTOM)= -2.567 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4802130 -3.4802130 -3.4754888 -3.4754888 -3.4720346 :EIG00006: -3.4710172 -2.0994418 -2.0993752 -2.0985249 -2.0984964 :EIG00011: -2.0983818 -2.0983818 -2.0983285 -2.0983285 -2.0971292 :EIG00016: -2.0971214 -2.0867239 -2.0821317 -1.3178450 -1.2834351 :EIG00021: -0.7663535 -0.7663535 -0.7623214 -0.7586190 -0.7586190 :EIG00026: -0.7484962 -0.4068186 -0.3176440 0.0164900 0.0192335 :EIG00031: 0.0192335 0.0400701 0.1096313 0.1096313 0.1355507 :EIG00036: 0.1771149 0.2077848 0.2077848 0.2547200 0.2774382 :EIG00041: 0.2774382 0.3567167 0.3935107 0.3980690 0.4231340 :EIG00046: 0.4231340 0.4420943 0.5195179 0.6260086 0.6260086 :EIG00051: 0.6773228 0.6779371 0.7127793 0.7240630 0.8583947 :EIG00056: 0.8868701 0.9144260 0.9268936 0.9314819 0.9534489 :EIG00061: 0.9534489 0.9556513 0.9752409 0.9752409 1.0670198 :EIG00066: 1.0670198 1.0899094 1.1746820 1.2650046 1.2650046 :EIG00071: 1.2707965 1.3250024 1.4002298 1.4465961 1.4522011 :EIG00076: 1.4522011 1.4643354 1.4643354 1.5423523 1.6151472 :EIG00081: 1.6231988 1.7365843 1.7365843 1.7559227 1.8074508 :EIG00086: 1.8137002 1.8137002 1.8224851 1.8749776 1.9961836 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200872 0.240890 2.00000000 :BAN00039: 39 0.215961 0.297368 2.00000000 :BAN00040: 40 0.235015 0.297368 2.00000000 :BAN00041: 41 0.267505 0.326425 2.00000000 :BAN00042: 42 0.299454 0.358473 2.00000000 :BAN00043: 43 0.305833 0.398051 2.00000000 :BAN00044: 44 0.305833 0.400299 2.00000000 :BAN00045: 45 0.358701 0.423306 1.93172287 :BAN00046: 46 0.359918 0.423306 1.90253610 :BAN00047: 47 0.380715 0.522136 0.08605021 :BAN00048: 48 0.380715 0.534791 0.07967590 :BAN00049: 49 0.466603 0.626009 0.00000000 :BAN00050: 50 0.466603 0.626009 0.00000000 :BAN00051: 51 0.662053 0.781509 0.00000000 :BAN00052: 52 0.677937 0.807382 0.00000000 :BAN00053: 53 0.712779 0.835525 0.00000000 Energy to separate low and high energystates: -0.04804 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90584 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50441 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.064022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3954 6.4350 6.1998 0.0269 2.1244 4.3105 0.0000 1.2711 1.2635 1.1955 2.4697 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3773 6.0637 -3.4364 0.0740 -0.3637 0.0062 -0.5891 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3056 0.1849 0.3712 0.2168 6.1258 0.3417 0.0207 0.2588 :VZZ001: EFG INSIDE SPHERE 1 = 1.549405 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1792 1.612010.0149 0.0103 0.5462 1.0658 0.0000 2.0023 2.0050 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3341 0.0119 -0.5218 9.9589 -2.0983 0.0003 -2.0079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0789 0.2009 1.6000 0.2188 0.0559 0.3277 0.0100 0.3402 :VZZ002: EFG INSIDE SPHERE 2 = -2.567549 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537484 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4207 0.1494 0.0117 1.8086 3.6120 0.0000 0.0181 0.0263 0.0276 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9197 -2.0791 5.2656 -0.7637 0.0047 -0.8496 0.0009 -1.0807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.1410 0.1551 0.1158 0.1446 0.1696 0.0109 0.1208 :VZZ003: EFG INSIDE SPHERE 3 = -1.684064 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496018 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9765 5.4735 0.0306 0.0107 1.8128 3.6606 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2923 0.0850 -0.8235 0.0209 -0.8939 0.0081 -0.9173 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0065 0.1757 5.3884 0.0564 0.0097 0.1725 0.0025 0.1465 :VZZ004: EFG INSIDE SPHERE 4 = 1.644019 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.078584984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.374288016 Ry :2S 001: 2S -59.298813859 Ry :2PP001: 2P* -51.000972930 Ry :2P 001: 2P -50.083555235 Ry :3S 001: 3S -5.969193580 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 631.046 0.000 0.000 -631.046 :1S 002: 1S -860.201485764 Ry :2S 002: 2S -108.334644344 Ry :2PP002: 2P* -96.691088314 Ry :2P 002: 2P -94.003818343 Ry :3S 002: 3S -13.092266071 Ry :3PP002: 3P* -9.181243031 Ry :3P 002: 3P -8.812210572 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 159.705 0.000 0.000 159.705 :1S 003: 1S -1169.978683089 Ry :2S 003: 2S -157.589509078 Ry :2PP003: 2P* -143.327743160 Ry :2P 003: 2P -138.299736181 Ry :3S 003: 3S -23.588244012 Ry :3PP003: 3P* -18.409465424 Ry :3P 003: 3P -17.638698350 Ry :3DD003: 3D* -8.551870621 Ry :3D 003: 3D -8.417375158 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.732547684 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.934760 0.000000 14883.083188 14889.017948 :RTO002: 2 38.952279 0.000000 34991.537915 35030.490194 :RTO003: 3 135.799578 0.000000 59854.013395 59989.812973 :RTO004: 4 23.398356 0.000000 439.211021 462.609377 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1677792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0631331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177422 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5373215 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4960177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1840128 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0557989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170983 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381836 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4969128 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0096873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006599 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007628 :DIS : CHARGE DISTANCE ( 0.0096873 for atom 1 spin 1) 0.0030892 :BIG check (qbig,qrms,qtot) 0.323D-02 0.347D-02 0.309D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14968 DISTAN 0.0019656 :CHARG: CLM CHARGE TOTAL 5.64588 DISTAN 0.0035582 :REDuction and DMIX in Broyd: 1.0929 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.5792 Expected 0.7688 Next 0.8081 All 0.6347 :INFO : Bounds 0.406D-01 0.200D+00 0.124D+00 0.406D-01 :DIRM : MEMORY 2/8 RESCALE 4.075 RED 0.579 PRED 0.769 NEXT 0.808 :INFO : DMIXM and Projections 0.406D-01 0.808D+00 :DIRP : |BROYD|= 0.960D-02 |PRATT|= 0.126D-02 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.397D-01 |PRATT|= 0.618D-02 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1829264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5382416 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 195.520 0.000 0.000 195.520 partial forces :FOR003: 3.ATOM 3.584 0.000 0.000 -3.584 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 195.520 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.584 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 195.520000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.584000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE810:810. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40545E+00 :EFG001: EFG = 1.45327 *10**21 V / m**2 V20 TOT/SRF= 1.25857 -0.03284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72663 0.00000 0.00000 -0.72663 0.00000 0.00000 0.00000 -0.72663 0.00000 0.00000 -0.72663 0.00000 0.00000 0.00000 1.45327 0.00000 0.00000 1.45327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19840E+00 :EFG002: EFG = -2.76315 *10**21 V / m**2 V20 TOT/SRF= -2.39296 -0.02368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38157 0.00000 0.00000 1.38157 0.00000 0.00000 0.00000 1.38157 0.00000 0.00000 1.38157 0.00000 0.00000 0.00000 -2.76315 0.00000 0.00000 -2.76315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10505E+00 :EFG003: EFG = -1.81398 *10**21 V / m**2 V20 TOT/SRF= -1.57095 -0.02085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90699 0.00000 0.00000 0.90699 0.00000 0.00000 0.00000 0.90699 0.00000 0.00000 0.90699 0.00000 0.00000 0.00000 -1.81398 0.00000 0.00000 -1.81398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54562E+00 :EFG004: EFG = 1.69084 *10**21 V / m**2 V20 TOT/SRF= 1.46431 0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84542 0.00000 0.00000 -0.84542 0.00000 0.00000 0.00000 -0.84542 0.00000 0.00000 -0.84542 0.00000 0.00000 0.00000 1.69084 0.00000 0.00000 1.69084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 832.595 0.000 0.000 832.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 163.651 0.000 0.000 -163.651 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4066482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4066482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3478266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3478266E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4634241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4634241E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170287E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170287E-01 :DEN : DENSITY INTEGRALS = -11403.834912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21422 -0.45143 -0.76279 v5,v5c,v5x -0.36461 0.32943 -0.69404 :VZERY:v0,v0c,v0x -0.70554 0.00000 -0.70554 v5,v5c,v5x -0.70554 0.00000 -0.70554 :VZERX:v0,v0c,v0x 0.19290 0.78458 -0.59168 v5,v5c,v5x 0.19290 0.78458 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4820 E(BOTTOM)= -3.518 E(TOP)= -3.446 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1380 E(BOTTOM)= -2.567 E(TOP)= -1.709 LOCAL ORBITAL :E1_0003: E( 1)= -0.7600 E(BOTTOM)= -1.428 E(TOP)= -0.092 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4792361 -3.4792361 -3.4745062 -3.4745062 -3.4719712 :EIG00006: -3.4709532 -2.0989684 -2.0989013 -2.0980487 -2.0980203 :EIG00011: -2.0979269 -2.0979269 -2.0978734 -2.0978734 -2.0966830 :EIG00016: -2.0966751 -2.0864634 -2.0818726 -1.3175363 -1.2831225 :EIG00021: -0.7660697 -0.7660697 -0.7621310 -0.7583349 -0.7583349 :EIG00026: -0.7483066 -0.4069261 -0.3175844 0.0167856 0.0195366 :EIG00031: 0.0195366 0.0403871 0.1099370 0.1099370 0.1355429 :EIG00036: 0.1773239 0.2078197 0.2078197 0.2552654 0.2774270 :EIG00041: 0.2774270 0.3566956 0.3935984 0.3988568 0.4232430 :EIG00046: 0.4232430 0.4429962 0.5197036 0.6262569 0.6262569 :EIG00051: 0.6774209 0.6779523 0.7128148 0.7242926 0.8585445 :EIG00056: 0.8871581 0.9146528 0.9271615 0.9313779 0.9534817 :EIG00061: 0.9534817 0.9557901 0.9753110 0.9753110 1.0671757 :EIG00066: 1.0671757 1.0898732 1.1747550 1.2651382 1.2651382 :EIG00071: 1.2708689 1.3251649 1.4002328 1.4464734 1.4520609 :EIG00076: 1.4520609 1.4644968 1.4644968 1.5420619 1.6151837 :EIG00081: 1.6231585 1.7365598 1.7365598 1.7560554 1.8075142 :EIG00086: 1.8137680 1.8137680 1.8225771 1.8748569 1.9962855 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200934 0.240992 2.00000000 :BAN00039: 39 0.216028 0.297228 2.00000000 :BAN00040: 40 0.235165 0.297228 2.00000000 :BAN00041: 41 0.267537 0.326859 2.00000000 :BAN00042: 42 0.299603 0.358479 2.00000000 :BAN00043: 43 0.305979 0.398837 2.00000000 :BAN00044: 44 0.305979 0.400392 2.00000000 :BAN00045: 45 0.358914 0.423413 1.93206818 :BAN00046: 46 0.360154 0.423413 1.90277725 :BAN00047: 47 0.381107 0.522388 0.08582613 :BAN00048: 48 0.381107 0.535061 0.07932844 :BAN00049: 49 0.467129 0.626257 0.00000000 :BAN00050: 50 0.467129 0.626257 0.00000000 :BAN00051: 51 0.662155 0.781602 0.00000000 :BAN00052: 52 0.677952 0.807417 0.00000000 :BAN00053: 53 0.712815 0.835641 0.00000000 Energy to separate low and high energystates: -0.04776 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90611 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3957 6.4355 6.1967 0.0269 2.1246 4.3109 0.0000 1.2726 1.2608 1.1927 2.4706 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0900 -0.3773 6.0638 -3.4357 0.0740 -0.3637 0.0062 -0.5891 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.1850 0.3716 0.2169 6.1227 0.3420 0.0207 0.2590 :VZZ001: EFG INSIDE SPHERE 1 = 1.302951 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818599 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1790 1.612010.0150 0.0103 0.5463 1.0658 0.0000 2.0023 2.0051 2.0033 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0998 -0.3342 0.0120 -0.5207 9.9589 -2.0978 0.0003 -2.0072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0792 0.2008 1.6000 0.2189 0.0561 0.3278 0.0100 0.3404 :VZZ002: EFG INSIDE SPHERE 2 = -2.585427 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537498 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4206 0.1494 0.0117 1.8086 3.6120 0.0000 0.0181 0.0263 0.0276 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9197 -2.0788 5.2655 -0.7634 0.0047 -0.8496 0.0009 -1.0806 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0334 0.1412 0.1551 0.1161 0.1447 0.1698 0.0109 0.1211 :VZZ003: EFG INSIDE SPHERE 3 = -1.676636 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.495983 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9765 5.4734 0.0306 0.0107 1.8128 3.6606 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2920 0.0850 -0.8232 0.0209 -0.8937 0.0081 -0.9171 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0065 0.1759 5.3884 0.0567 0.0097 0.1728 0.0025 0.1468 :VZZ004: EFG INSIDE SPHERE 4 = 1.643092 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.048446946 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372135354 Ry :2S 001: 2S -59.296793891 Ry :2PP001: 2P* -50.998914632 Ry :2P 001: 2P -50.081500716 Ry :3S 001: 3S -5.968432941 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 633.100 0.000 0.000 -633.100 :1S 002: 1S -860.200878578 Ry :2S 002: 2S -108.334110632 Ry :2PP002: 2P* -96.690545168 Ry :2P 002: 2P -94.003276462 Ry :3S 002: 3S -13.091782767 Ry :3PP002: 3P* -9.180761776 Ry :3P 002: 3P -8.811730738 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 159.809 0.000 0.000 159.809 :1S 003: 1S -1169.978414906 Ry :2S 003: 2S -157.589240821 Ry :2PP003: 2P* -143.327474927 Ry :2P 003: 2P -138.299467945 Ry :3S 003: 3S -23.587975993 Ry :3PP003: 3P* -18.409197431 Ry :3P 003: 3P -17.638430383 Ry :3DD003: 3D* -8.551602723 Ry :3D 003: 3D -8.417107270 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.732206488 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939693 0.000000 14883.057360 14888.997053 :RTO002: 2 38.944851 0.000000 34991.535123 35030.479973 :RTO003: 3 135.799535 0.000000 59854.013387 59989.812922 :RTO004: 4 23.398278 0.000000 439.210982 462.609260 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1722541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0608675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177901 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5373358 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4959826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1829264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5382416 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0047864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008299 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006947 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0007880 :DIS : CHARGE DISTANCE ( 0.0047864 for atom 1 spin 1) 0.0017747 :BIG check (qbig,qrms,qtot) 0.160D-02 0.176D-02 0.177D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14857 DISTAN 0.0014711 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0022160 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.6885 Expected 0.8081 Next 0.8312 All 0.6285 :INFO : Bounds 0.646D-01 0.200D+00 0.120D+00 0.646D-01 :DIRM : MEMORY 3/8 RESCALE 4.067 RED 0.688 PRED 0.808 NEXT 0.831 :INFO : DMIXM and Projections 0.646D-01 0.831D+00 :DIRP : |BROYD|= 0.620D-02 |PRATT|= 0.149D-02 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.253D-01 |PRATT|= 0.618D-02 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1820461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5382061 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722961 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 199.495 0.000 0.000 199.495 partial forces :FOR003: 3.ATOM 3.842 0.000 0.000 -3.842 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 199.495 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.842 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 199.495000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.842000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE811:811. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40559E+00 :EFG001: EFG = 1.52568 *10**21 V / m**2 V20 TOT/SRF= 1.32128 -0.03235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76284 0.00000 0.00000 -0.76284 0.00000 0.00000 0.00000 -0.76284 0.00000 0.00000 -0.76284 0.00000 0.00000 0.00000 1.52568 0.00000 0.00000 1.52568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19867E+00 :EFG002: EFG = -2.73001 *10**21 V / m**2 V20 TOT/SRF= -2.36426 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36501 0.00000 0.00000 1.36501 0.00000 0.00000 0.00000 1.36501 0.00000 0.00000 1.36501 0.00000 0.00000 0.00000 -2.73001 0.00000 0.00000 -2.73001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10492E+00 :EFG003: EFG = -1.78925 *10**21 V / m**2 V20 TOT/SRF= -1.54954 -0.02077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.89463 0.00000 0.00000 0.89463 0.00000 0.00000 0.00000 0.89463 0.00000 0.00000 0.89463 0.00000 0.00000 0.00000 -1.78925 0.00000 0.00000 -1.78925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54533E+00 :EFG004: EFG = 1.69319 *10**21 V / m**2 V20 TOT/SRF= 1.46634 0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84659 0.00000 0.00000 -0.84659 0.00000 0.00000 0.00000 -0.84659 0.00000 0.00000 -0.84659 0.00000 0.00000 0.00000 1.69319 0.00000 0.00000 1.69319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 822.439 0.000 0.000 822.439 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.456 0.000 0.000 -156.456 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4076198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4076198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3479331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3479331E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4634516E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4634516E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170369E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170369E-01 :DEN : DENSITY INTEGRALS = -11403.902860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45094 0.32908 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21364 -0.45094 -0.76270 v5,v5c,v5x -0.36496 0.32908 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19292 0.78460 -0.59169 v5,v5c,v5x 0.19292 0.78460 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1380 E(BOTTOM)= -2.567 E(TOP)= -1.709 LOCAL ORBITAL :E1_0003: E( 1)= -0.7600 E(BOTTOM)= -1.428 E(TOP)= -0.092 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4780229 -3.4780229 -3.4732895 -3.4732895 -3.4712167 :EIG00006: -3.4701981 -2.0985679 -2.0985009 -2.0976469 -2.0976185 :EIG00011: -2.0975473 -2.0975473 -2.0974938 -2.0974938 -2.0963122 :EIG00016: -2.0963045 -2.0866134 -2.0820203 -1.3178319 -1.2834245 :EIG00021: -0.7662127 -0.7662127 -0.7622814 -0.7584752 -0.7584752 :EIG00026: -0.7484587 -0.4066332 -0.3173015 0.0165713 0.0192467 :EIG00031: 0.0192467 0.0401119 0.1096450 0.1096450 0.1358284 :EIG00036: 0.1778360 0.2083585 0.2083585 0.2562296 0.2778843 :EIG00041: 0.2778843 0.3572859 0.3940780 0.3999544 0.4238741 :EIG00046: 0.4238741 0.4441681 0.5198802 0.6267312 0.6267312 :EIG00051: 0.6775304 0.6780245 0.7128168 0.7248297 0.8585208 :EIG00056: 0.8870371 0.9146230 0.9270651 0.9315493 0.9535735 :EIG00061: 0.9535735 0.9557174 0.9752893 0.9752893 1.0671998 :EIG00066: 1.0671998 1.0898982 1.1747849 1.2651831 1.2651831 :EIG00071: 1.2710167 1.3251202 1.4005550 1.4466300 1.4522225 :EIG00076: 1.4522225 1.4645134 1.4645134 1.5422699 1.6152680 :EIG00081: 1.6231291 1.7365952 1.7365952 1.7560634 1.8075034 :EIG00086: 1.8138669 1.8138669 1.8225625 1.8749447 1.9962998 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201367 0.241407 2.00000000 :BAN00039: 39 0.216561 0.297560 2.00000000 :BAN00040: 40 0.235649 0.297560 2.00000000 :BAN00041: 41 0.268034 0.327754 2.00000000 :BAN00042: 42 0.300305 0.359101 2.00000000 :BAN00043: 43 0.306650 0.399934 2.00000000 :BAN00044: 44 0.306650 0.400846 2.00000000 :BAN00045: 45 0.359630 0.424043 1.93191258 :BAN00046: 46 0.360842 0.424043 1.90259407 :BAN00047: 47 0.381884 0.522855 0.08595059 :BAN00048: 48 0.381884 0.535418 0.07954275 :BAN00049: 49 0.468049 0.626731 0.00000000 :BAN00050: 50 0.468049 0.626731 0.00000000 :BAN00051: 51 0.662134 0.781782 0.00000000 :BAN00052: 52 0.678025 0.807511 0.00000000 :BAN00053: 53 0.712817 0.835801 0.00000000 Energy to separate low and high energystates: -0.04802 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90682 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50546 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3956 6.4356 6.1916 0.0269 2.1247 4.3109 0.0000 1.2727 1.2588 1.1910 2.4691 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0900 -0.3770 6.0638 -3.4347 0.0739 -0.3635 0.0062 -0.5889 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3057 0.1853 0.3719 0.2173 6.1177 0.3428 0.0207 0.2595 :VZZ001: EFG INSIDE SPHERE 1 = 1.188702 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1789 1.612910.0151 0.0103 0.5467 1.0662 0.0000 2.0023 2.0051 2.0033 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3339 0.0120 -0.5210 9.9589 -2.0975 0.0003 -2.0075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0791 0.2011 1.6010 0.2193 0.0562 0.3286 0.0100 0.3412 :VZZ002: EFG INSIDE SPHERE 2 = -2.619415 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537865 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4207 0.1497 0.0117 1.8086 3.6121 0.0000 0.0182 0.0264 0.0276 0.0775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9197 -2.0790 5.2655 -0.7636 0.0047 -0.8493 0.0009 -1.0807 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1414 0.1552 0.1161 0.1449 0.1703 0.0109 0.1212 :VZZ003: EFG INSIDE SPHERE 3 = -1.675443 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496238 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9765 5.4736 0.0307 0.0107 1.8129 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2923 0.0850 -0.8233 0.0209 -0.8938 0.0081 -0.9172 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0065 0.1765 5.3886 0.0565 0.0097 0.1732 0.0026 0.1470 :VZZ004: EFG INSIDE SPHERE 4 = 1.638034 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.019437637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.370468620 Ry :2S 001: 2S -59.295107372 Ry :2PP001: 2P* -50.997220494 Ry :2P 001: 2P -50.079807447 Ry :3S 001: 3S -5.967323184 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 626.532 0.000 0.000 -626.532 :1S 002: 1S -860.200530030 Ry :2S 002: 2S -108.333775917 Ry :2PP002: 2P* -96.690210467 Ry :2P 002: 2P -94.002941760 Ry :3S 002: 3S -13.091392703 Ry :3PP002: 3P* -9.180371555 Ry :3P 002: 3P -8.811339496 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 154.267 0.000 0.000 154.267 :1S 003: 1S -1169.978608358 Ry :2S 003: 2S -157.589427770 Ry :2PP003: 2P* -143.327663052 Ry :2P 003: 2P -138.299655871 Ry :3S 003: 3S -23.588149649 Ry :3PP003: 3P* -18.409371186 Ry :3P 003: 3P -17.638603782 Ry :3DD003: 3D* -8.551776500 Ry :3D 003: 3D -8.417280920 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.732491654 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939506 0.000000 14883.045510 14888.985017 :RTO002: 2 38.939160 0.000000 34991.536284 35030.475444 :RTO003: 3 135.802682 0.000000 59854.013988 59989.816670 :RTO004: 4 23.398540 0.000000 439.210950 462.609490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1790374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186863 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5377020 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4962376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99620 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1820461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0552048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5382061 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008398 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003961 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0005611 :DIS : CHARGE DISTANCE ( 0.0039316 for atom 1 spin 1) 0.0014322 :BIG check (qbig,qrms,qtot) 0.131D-02 0.144D-02 0.143D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14813 DISTAN 0.0011063 :CHARG: CLM CHARGE TOTAL 5.64576 DISTAN 0.0017629 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.7741 Expected 0.8312 Next 0.5009 All 0.7930 :INFO : Bounds 0.814D-01 0.200D+00 0.200D+00 0.814D-01 :DIRM : MEMORY 4/8 RESCALE 4.084 RED 0.774 PRED 0.831 NEXT 0.501 :INFO : DMIXM and Projections 0.814D-01 0.501D+00 :DIRP : |BROYD|= 0.950D-02 |PRATT|= 0.142D-02 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.391D-01 |PRATT|= 0.618D-02 ANGLE= 16.7 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1825502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8191759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380530 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 195.907 0.000 0.000 195.907 partial forces :FOR003: 3.ATOM 2.189 0.000 0.000 -2.189 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 195.907 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.189 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 195.907000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.189000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE812:812. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40687E+00 :EFG001: EFG = 1.41615 *10**21 V / m**2 V20 TOT/SRF= 1.22642 -0.03142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.70807 0.00000 0.00000 -0.70807 0.00000 0.00000 0.00000 -0.70807 0.00000 0.00000 -0.70807 0.00000 0.00000 0.00000 1.41615 0.00000 0.00000 1.41615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19947E+00 :EFG002: EFG = -2.68449 *10**21 V / m**2 V20 TOT/SRF= -2.32484 -0.02250 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34225 0.00000 0.00000 1.34225 0.00000 0.00000 0.00000 1.34225 0.00000 0.00000 1.34225 0.00000 0.00000 0.00000 -2.68449 0.00000 0.00000 -2.68449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.74201 *10**21 V / m**2 V20 TOT/SRF= -1.50862 -0.02113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.87100 0.00000 0.00000 0.87100 0.00000 0.00000 0.00000 0.87100 0.00000 0.00000 0.87100 0.00000 0.00000 0.00000 -1.74201 0.00000 0.00000 -1.74201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54421E+00 :EFG004: EFG = 1.69661 *10**21 V / m**2 V20 TOT/SRF= 1.46931 0.05130 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84831 0.00000 0.00000 -0.84831 0.00000 0.00000 0.00000 -0.84831 0.00000 0.00000 -0.84831 0.00000 0.00000 0.00000 1.69661 0.00000 0.00000 1.69661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.275 0.000 0.000 780.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.877 0.000 0.000 -133.877 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4083519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4083519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3473595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3473595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636808E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170644E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170644E-01 :DEN : DENSITY INTEGRALS = -11403.849717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44972 0.32779 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21242 -0.44972 -0.76270 v5,v5c,v5x -0.36624 0.32779 -0.69403 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19300 0.78473 -0.59173 v5,v5c,v5x 0.19300 0.78473 -0.59173 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4777557 -3.4777557 -3.4730266 -3.4730266 -3.4709372 :EIG00006: -3.4699196 -2.0980094 -2.0979425 -2.0970863 -2.0970578 :EIG00011: -2.0970355 -2.0970355 -2.0969819 -2.0969819 -2.0958171 :EIG00016: -2.0958098 -2.0872408 -2.0826390 -1.3189607 -1.2845764 :EIG00021: -0.7668532 -0.7668532 -0.7628221 -0.7591071 -0.7591071 :EIG00026: -0.7490050 -0.4057260 -0.3165896 0.0156483 0.0181384 :EIG00031: 0.0181384 0.0390322 0.1085239 0.1085239 0.1362867 :EIG00036: 0.1783454 0.2090249 0.2090249 0.2568922 0.2786714 :EIG00041: 0.2786714 0.3577086 0.3943068 0.4003753 0.4244565 :EIG00046: 0.4244565 0.4445932 0.5199479 0.6271083 0.6271083 :EIG00051: 0.6774853 0.6782259 0.7128085 0.7253412 0.8582715 :EIG00056: 0.8864285 0.9142858 0.9265657 0.9318779 0.9537349 :EIG00061: 0.9537349 0.9553294 0.9751980 0.9751980 1.0670648 :EIG00066: 1.0670648 1.0899560 1.1746461 1.2651012 1.2651012 :EIG00071: 1.2711793 1.3248532 1.4010205 1.4472428 1.4525747 :EIG00076: 1.4525747 1.4642968 1.4642968 1.5430058 1.6153223 :EIG00081: 1.6230641 1.7366834 1.7366834 1.7556420 1.8074301 :EIG00086: 1.8139582 1.8139582 1.8223738 1.8752604 1.9961150 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.202031 0.242048 2.00000000 :BAN00039: 39 0.217229 0.298275 2.00000000 :BAN00040: 40 0.236143 0.298275 2.00000000 :BAN00041: 41 0.268811 0.328335 2.00000000 :BAN00042: 42 0.300924 0.359535 2.00000000 :BAN00043: 43 0.307146 0.400355 2.00000000 :BAN00044: 44 0.307146 0.401062 2.00000000 :BAN00045: 45 0.360056 0.424626 1.93163771 :BAN00046: 46 0.361238 0.424626 1.90218070 :BAN00047: 47 0.382323 0.523121 0.08631621 :BAN00048: 48 0.382323 0.535600 0.07986538 :BAN00049: 49 0.468474 0.627108 0.00000000 :BAN00050: 50 0.468474 0.627108 0.00000000 :BAN00051: 51 0.662000 0.781928 0.00000000 :BAN00052: 52 0.678226 0.807716 0.00000000 :BAN00053: 53 0.712808 0.835878 0.00000000 Energy to separate low and high energystates: -0.04904 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90731 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50590 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3954 6.4352 6.1919 0.0269 2.1247 4.3105 0.0000 1.2729 1.2590 1.1914 2.4686 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3762 6.0637 -3.4345 0.0738 -0.3627 0.0062 -0.5882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3056 0.1858 0.3715 0.2178 6.1181 0.3433 0.0207 0.2600 :VZZ001: EFG INSIDE SPHERE 1 = 1.206624 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0149 0.0103 0.5467 1.0659 0.0000 2.0023 2.0051 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3330 0.0118 -0.5225 9.9589 -2.0969 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.2017 1.6008 0.2198 0.0560 0.3294 0.0100 0.3416 :VZZ002: EFG INSIDE SPHERE 2 = -2.647108 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538272 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1499 0.0117 1.8087 3.6122 0.0000 0.0182 0.0265 0.0276 0.0775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8485 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1413 0.1553 0.1156 0.1451 0.1704 0.0109 0.1206 :VZZ003: EFG INSIDE SPHERE 3 = -1.678738 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496772 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8132 3.6609 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0065 0.1769 5.3889 0.0555 0.0097 0.1733 0.0026 0.1469 :VZZ004: EFG INSIDE SPHERE 4 = 1.628212 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.016074912 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372076736 Ry :2S 001: 2S -59.296137078 Ry :2PP001: 2P* -50.998341346 Ry :2P 001: 2P -50.080919954 Ry :3S 001: 3S -5.967109968 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 601.345 0.000 0.000 -601.345 :1S 002: 1S -860.200407895 Ry :2S 002: 2S -108.333584373 Ry :2PP002: 2P* -96.690034870 Ry :2P 002: 2P -94.002764017 Ry :3S 002: 3S -13.090889847 Ry :3PP002: 3P* -9.179864188 Ry :3P 002: 3P -8.810825399 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 137.255 0.000 0.000 137.255 :1S 003: 1S -1169.979371046 Ry :2S 003: 2S -157.590171123 Ry :2PP003: 2P* -143.328409828 Ry :2P 003: 2P -138.300402064 Ry :3S 003: 3S -23.588854606 Ry :3PP003: 3P* -18.410076388 Ry :3P 003: 3P -17.639307923 Ry :3DD003: 3D* -8.552481559 Ry :3D 003: 3D -8.417985596 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733577868 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.934704 0.000000 14883.072939 14889.007644 :RTO002: 2 38.928674 0.000000 34991.545922 35030.474596 :RTO003: 3 135.806855 0.000000 59854.015741 59989.822596 :RTO004: 4 23.398967 0.000000 439.210851 462.609818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1795618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0554279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180124 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381096 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1825502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8191759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380530 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009720 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009475 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001519 :DIS : CHARGE DISTANCE ( 0.0009720 for atom 1 spin 1) 0.0005292 :BIG check (qbig,qrms,qtot) 0.324D-03 0.483D-03 0.529D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14822 DISTAN 0.0004730 :CHARG: CLM CHARGE TOTAL 5.64565 DISTAN 0.0006720 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.4050 Expected 0.5009 Next 0.6331 All 0.3837 :INFO : Bounds 0.163D+00 0.200D+00 0.158D+00 0.158D+00 :DIRM : MEMORY 5/8 RESCALE 4.057 RED 0.405 PRED 0.501 NEXT 0.633 :INFO : DMIXM and Projections 0.158D+00 0.633D+00 :DIRP : |BROYD|= 0.457D-02 |PRATT|= 0.117D-02 ANGLE= 37.0 DEGREES :DIRB : |BROYD|= 0.194D-01 |PRATT|= 0.460D-02 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1830078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8191487 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380390 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.930 0.000 0.000 178.930 partial forces :FOR003: 3.ATOM 3.378 0.000 0.000 3.378 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.930 partial forces :FCA003: 3.ATOM 0.000 0.000 3.378 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.930000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 3.378000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE813:813. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40701E+00 :EFG001: EFG = 1.33567 *10**21 V / m**2 V20 TOT/SRF= 1.15672 -0.03132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.66783 0.00000 0.00000 -0.66783 0.00000 0.00000 0.00000 -0.66783 0.00000 0.00000 -0.66783 0.00000 0.00000 0.00000 1.33567 0.00000 0.00000 1.33567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19955E+00 :EFG002: EFG = -2.66727 *10**21 V / m**2 V20 TOT/SRF= -2.30992 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33364 0.00000 0.00000 1.33364 0.00000 0.00000 0.00000 1.33364 0.00000 0.00000 1.33364 0.00000 0.00000 0.00000 -2.66727 0.00000 0.00000 -2.66727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.71713 *10**21 V / m**2 V20 TOT/SRF= -1.48708 -0.02117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85857 0.00000 0.00000 0.85857 0.00000 0.00000 0.00000 0.85857 0.00000 0.00000 0.85857 0.00000 0.00000 0.00000 -1.71713 0.00000 0.00000 -1.71713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54408E+00 :EFG004: EFG = 1.69654 *10**21 V / m**2 V20 TOT/SRF= 1.46925 0.05126 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84827 0.00000 0.00000 -0.84827 0.00000 0.00000 0.00000 -0.84827 0.00000 0.00000 -0.84827 0.00000 0.00000 0.00000 1.69654 0.00000 0.00000 1.69654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 769.123 0.000 0.000 769.123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.928 0.000 0.000 -132.928 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3471187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3471187E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636897E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636897E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170698E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170698E-01 :DEN : DENSITY INTEGRALS = -11403.815997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44969 0.32765 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21235 -0.44969 -0.76266 v5,v5c,v5x -0.36639 0.32765 -0.69403 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19302 0.78477 -0.59175 v5,v5c,v5x 0.19302 0.78477 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4779867 -3.4779867 -3.4732594 -3.4732594 -3.4710576 :EIG00006: -3.4700403 -2.0981092 -2.0980423 -2.0971852 -2.0971567 :EIG00011: -2.0971524 -2.0971524 -2.0970988 -2.0970988 -2.0959395 :EIG00016: -2.0959322 -2.0872895 -2.0826868 -1.3190605 -1.2846774 :EIG00021: -0.7669054 -0.7669054 -0.7628585 -0.7591580 -0.7591580 :EIG00026: -0.7490416 -0.4056433 -0.3165435 0.0155602 0.0180377 :EIG00031: 0.0180377 0.0389360 0.1084249 0.1084249 0.1362773 :EIG00036: 0.1783006 0.2090228 0.2090228 0.2567945 0.2787078 :EIG00041: 0.2787078 0.3576350 0.3942170 0.4001793 0.4244196 :EIG00046: 0.4244196 0.4444077 0.5199081 0.6270665 0.6270665 :EIG00051: 0.6774588 0.6782503 0.7128144 0.7253067 0.8582487 :EIG00056: 0.8863650 0.9142226 0.9265165 0.9319016 0.9537458 :EIG00061: 0.9537458 0.9552837 0.9752038 0.9752038 1.0670429 :EIG00066: 1.0670429 1.0899741 1.1746101 1.2650709 1.2650709 :EIG00071: 1.2711451 1.3248276 1.4010372 1.4473225 1.4526063 :EIG00076: 1.4526063 1.4642602 1.4642602 1.5430900 1.6153098 :EIG00081: 1.6230624 1.7367023 1.7367023 1.7555748 1.8074312 :EIG00086: 1.8139476 1.8139476 1.8223476 1.8753132 1.9960779 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.202039 0.242061 2.00000000 :BAN00039: 39 0.217227 0.298314 2.00000000 :BAN00040: 40 0.236099 0.298314 2.00000000 :BAN00041: 41 0.268837 0.328238 2.00000000 :BAN00042: 42 0.300875 0.359459 2.00000000 :BAN00043: 43 0.307070 0.400159 2.00000000 :BAN00044: 44 0.307070 0.400975 2.00000000 :BAN00045: 45 0.359965 0.424590 1.93159774 :BAN00046: 46 0.361148 0.424590 1.90210893 :BAN00047: 47 0.382207 0.523044 0.08637184 :BAN00048: 48 0.382207 0.535537 0.07992149 :BAN00049: 49 0.468338 0.627067 0.00000000 :BAN00050: 50 0.468338 0.627067 0.00000000 :BAN00051: 51 0.661992 0.781928 0.00000000 :BAN00052: 52 0.678250 0.807744 0.00000000 :BAN00053: 53 0.712814 0.835854 0.00000000 Energy to separate low and high energystates: -0.04913 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90723 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50581 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3953 6.4351 6.1931 0.0269 2.1246 4.3105 0.0000 1.2730 1.2595 1.1918 2.4687 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3761 6.0636 -3.4347 0.0738 -0.3626 0.0062 -0.5882 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3056 0.1858 0.3714 0.2178 6.1192 0.3432 0.0207 0.2599 :VZZ001: EFG INSIDE SPHERE 1 = 1.239716 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0149 0.0103 0.5467 1.0658 0.0000 2.0023 2.0051 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3330 0.0118 -0.5228 9.9589 -2.0970 0.0003 -2.0075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.2018 1.6006 0.2198 0.0560 0.3293 0.0100 0.3416 :VZZ002: EFG INSIDE SPHERE 2 = -2.650968 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1499 0.0117 1.8087 3.6122 0.0000 0.0182 0.0265 0.0276 0.0775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8484 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1412 0.1553 0.1155 0.1451 0.1703 0.0109 0.1205 :VZZ003: EFG INSIDE SPHERE 3 = -1.678857 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496780 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8132 3.6609 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2936 0.0852 -0.8238 0.0210 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0065 0.1769 5.3889 0.0554 0.0097 0.1733 0.0026 0.1468 :VZZ004: EFG INSIDE SPHERE 4 = 1.627437 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.023692927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.373000421 Ry :2S 001: 2S -59.296818790 Ry :2PP001: 2P* -50.999060360 Ry :2P 001: 2P -50.081635570 Ry :3S 001: 3S -5.967323059 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 594.250 0.000 0.000 -594.250 :1S 002: 1S -860.200682338 Ry :2S 002: 2S -108.333830068 Ry :2PP002: 2P* -96.690286509 Ry :2P 002: 2P -94.003014844 Ry :3S 002: 3S -13.091016114 Ry :3PP002: 3P* -9.179987859 Ry :3P 002: 3P -8.810946148 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 136.900 0.000 0.000 136.900 :1S 003: 1S -1169.979428683 Ry :2S 003: 2S -157.590227849 Ry :2PP003: 2P* -143.328466661 Ry :2P 003: 2P -138.300458877 Ry :3S 003: 3S -23.588910631 Ry :3PP003: 3P* -18.410132387 Ry :3P 003: 3P -17.639363879 Ry :3DD003: 3D* -8.552537398 Ry :3D 003: 3D -8.418041417 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733630942 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.933992 0.000000 14883.083250 14889.017243 :RTO002: 2 38.928697 0.000000 34991.549931 35030.478629 :RTO003: 3 135.807057 0.000000 59854.015805 59989.822862 :RTO004: 4 23.398799 0.000000 439.210808 462.609607 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1781301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380834 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1830078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8191487 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380390 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000539 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002009 :DIS : CHARGE DISTANCE ( 0.0017243 for atom 1 spin 1) 0.0008206 :BIG check (qbig,qrms,qtot) 0.575D-03 0.768D-03 0.821D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14808 DISTAN 0.0003335 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0005248 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.7440 Expected 0.6331 Next 0.2323 All 0.7763 :INFO : Bounds 0.200D+00 0.200D+00 0.431D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.067 RED 0.744 PRED 0.633 NEXT 0.232 :INFO : DMIXM and Projections 0.200D+00 0.232D+00 :DIRP : |BROYD|= 0.206D-02 |PRATT|= 0.105D-02 ANGLE= 14.3 DEGREES :DIRB : |BROYD|= 0.684D-02 |PRATT|= 0.452D-02 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1830657 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187083 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380718 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.873 0.000 0.000 174.873 partial forces :FOR003: 3.ATOM 3.972 0.000 0.000 3.972 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.873 partial forces :FCA003: 3.ATOM 0.000 0.000 3.972 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 3.972000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE814:814. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40675E+00 :EFG001: EFG = 1.26479 *10**21 V / m**2 V20 TOT/SRF= 1.09534 -0.03161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.63239 0.00000 0.00000 -0.63239 0.00000 0.00000 0.00000 -0.63239 0.00000 0.00000 -0.63239 0.00000 0.00000 0.00000 1.26479 0.00000 0.00000 1.26479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.67347 *10**21 V / m**2 V20 TOT/SRF= -2.31530 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33674 0.00000 0.00000 1.33674 0.00000 0.00000 0.00000 1.33674 0.00000 0.00000 1.33674 0.00000 0.00000 0.00000 -2.67347 0.00000 0.00000 -2.67347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10447E+00 :EFG003: EFG = -1.70960 *10**21 V / m**2 V20 TOT/SRF= -1.48056 -0.02112 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85480 0.00000 0.00000 0.85480 0.00000 0.00000 0.00000 0.85480 0.00000 0.00000 0.85480 0.00000 0.00000 0.00000 -1.70960 0.00000 0.00000 -1.70960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.69426 *10**21 V / m**2 V20 TOT/SRF= 1.46727 0.05141 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84713 0.00000 0.00000 -0.84713 0.00000 0.00000 0.00000 -0.84713 0.00000 0.00000 -0.84713 0.00000 0.00000 0.00000 1.69426 0.00000 0.00000 1.69426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 774.593 0.000 0.000 774.593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.239 0.000 0.000 -143.239 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4088010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4088010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470638E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636197E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636197E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170604E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170604E-01 :DEN : DENSITY INTEGRALS = -11403.819290 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44998 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21261 -0.44998 -0.76263 v5,v5c,v5x -0.36604 0.32800 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78474 -0.59175 v5,v5c,v5x 0.19299 0.78474 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4779321 -3.4779321 -3.4732033 -3.4732033 -3.4707776 :EIG00006: -3.4697598 -2.0985325 -2.0984656 -2.0976091 -2.0975806 :EIG00011: -2.0975714 -2.0975714 -2.0975179 -2.0975179 -2.0963562 :EIG00016: -2.0963487 -2.0871330 -2.0825328 -1.3187498 -1.2843586 :EIG00021: -0.7667486 -0.7667486 -0.7627170 -0.7590040 -0.7590040 :EIG00026: -0.7488971 -0.4059235 -0.3168117 0.0158082 0.0183413 :EIG00031: 0.0183413 0.0392287 0.1087356 0.1087356 0.1361672 :EIG00036: 0.1781860 0.2089666 0.2089666 0.2567197 0.2785590 :EIG00041: 0.2785590 0.3577496 0.3943058 0.4001484 0.4244260 :EIG00046: 0.4244260 0.4443990 0.5198622 0.6270108 0.6270108 :EIG00051: 0.6775045 0.6781851 0.7128116 0.7252085 0.8583149 :EIG00056: 0.8864987 0.9142572 0.9266169 0.9318810 0.9536982 :EIG00061: 0.9536982 0.9553871 0.9752278 0.9752278 1.0670572 :EIG00066: 1.0670572 1.0899946 1.1746459 1.2650622 1.2650622 :EIG00071: 1.2710524 1.3248795 1.4009282 1.4471558 1.4525650 :EIG00076: 1.4525650 1.4642990 1.4642990 1.5429489 1.6152990 :EIG00081: 1.6230975 1.7366932 1.7366932 1.7556990 1.8074507 :EIG00086: 1.8138981 1.8138981 1.8223990 1.8752842 1.9961101 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201882 0.241891 2.00000000 :BAN00039: 39 0.217147 0.298166 2.00000000 :BAN00040: 40 0.236007 0.298166 2.00000000 :BAN00041: 41 0.268695 0.328230 2.00000000 :BAN00042: 42 0.300875 0.359574 2.00000000 :BAN00043: 43 0.307126 0.400128 2.00000000 :BAN00044: 44 0.307126 0.401051 2.00000000 :BAN00045: 45 0.360037 0.424596 1.93141383 :BAN00046: 46 0.361214 0.424596 1.90203911 :BAN00047: 47 0.382275 0.523018 0.08639979 :BAN00048: 48 0.382275 0.535484 0.08013655 :BAN00049: 49 0.468369 0.627011 0.00000000 :BAN00050: 50 0.468369 0.627011 0.00000000 :BAN00051: 51 0.662014 0.781927 0.00000000 :BAN00052: 52 0.678185 0.807691 0.00000000 :BAN00053: 53 0.712812 0.835839 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90724 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3953 6.4352 6.1914 0.0269 2.1246 4.3105 0.0000 1.2723 1.2599 1.1920 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3056 0.1857 0.3715 0.2178 6.1176 0.3432 0.0207 0.2599 :VZZ001: EFG INSIDE SPHERE 1 = 1.301421 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.613210.0150 0.0103 0.5469 1.0662 0.0000 2.0023 2.0051 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5228 9.9589 -2.0975 0.0003 -2.0078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.2016 1.6014 0.2197 0.0560 0.3293 0.0100 0.3416 :VZZ002: EFG INSIDE SPHERE 2 = -2.655881 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538211 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1499 0.0117 1.8087 3.6122 0.0000 0.0182 0.0265 0.0276 0.0775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1413 0.1553 0.1157 0.1451 0.1704 0.0109 0.1207 :VZZ003: EFG INSIDE SPHERE 3 = -1.678970 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9765 5.4740 0.0307 0.0107 1.8131 3.6609 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0852 -0.8237 0.0209 -0.8943 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0065 0.1769 5.3888 0.0557 0.0097 0.1733 0.0026 0.1469 :VZZ004: EFG INSIDE SPHERE 4 = 1.629875 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.025661897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372601267 Ry :2S 001: 2S -59.296465740 Ry :2PP001: 2P* -50.998698807 Ry :2P 001: 2P -50.081274833 Ry :3S 001: 3S -5.967175064 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.202 0.000 0.000 -597.202 :1S 002: 1S -860.201039056 Ry :2S 002: 2S -108.334195246 Ry :2PP002: 2P* -96.690648293 Ry :2P 002: 2P -94.003377059 Ry :3S 002: 3S -13.091443596 Ry :3PP002: 3P* -9.180414483 Ry :3P 002: 3P -8.811373429 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.199 0.000 0.000 145.199 :1S 003: 1S -1169.979223328 Ry :2S 003: 2S -157.590030439 Ry :2PP003: 2P* -143.328267792 Ry :2P 003: 2P -138.300260256 Ry :3S 003: 3S -23.588729950 Ry :3PP003: 3P* -18.409951557 Ry :3P 003: 3P -17.639183479 Ry :3DD003: 3D* -8.552356421 Ry :3D 003: 3D -8.417860593 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733324168 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.934092 0.000000 14883.078303 14889.012396 :RTO002: 2 38.935388 0.000000 34991.548658 35030.484046 :RTO003: 3 135.806058 0.000000 59854.015079 59989.821137 :RTO004: 4 23.398611 0.000000 439.210858 462.609469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1795249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380482 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1830657 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187083 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380718 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001735 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000516 :DIS : CHARGE DISTANCE ( 0.0003118 for atom 1 spin 1) 0.0001388 :BIG check (qbig,qrms,qtot) 0.104D-03 0.128D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14793 DISTAN 0.0000592 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0001021 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.1862 Expected 0.2323 Next 0.6302 All 0.1936 :INFO : Bounds 0.400D+00 0.200D+00 0.159D+00 0.159D+00 :DIRM : MEMORY 7/8 RESCALE 4.097 RED 0.186 PRED 0.232 NEXT 0.630 :INFO : DMIXM and Projections 0.159D+00 0.630D+00 :DIRP : |BROYD|= 0.367D-03 |PRATT|= 0.149D-03 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.695D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1831291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186638 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380655 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.391 0.000 0.000 177.391 partial forces :FOR003: 3.ATOM 1.960 0.000 0.000 1.960 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.391 partial forces :FCA003: 3.ATOM 0.000 0.000 1.960 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.391000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.960000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE815:815. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40676E+00 :EFG001: EFG = 1.25025 *10**21 V / m**2 V20 TOT/SRF= 1.08275 -0.03162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62512 0.00000 0.00000 -0.62512 0.00000 0.00000 0.00000 -0.62512 0.00000 0.00000 -0.62512 0.00000 0.00000 0.00000 1.25025 0.00000 0.00000 1.25025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19926E+00 :EFG002: EFG = -2.67600 *10**21 V / m**2 V20 TOT/SRF= -2.31748 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33800 0.00000 0.00000 1.33800 0.00000 0.00000 0.00000 1.33800 0.00000 0.00000 1.33800 0.00000 0.00000 0.00000 -2.67600 0.00000 0.00000 -2.67600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10446E+00 :EFG003: EFG = -1.70747 *10**21 V / m**2 V20 TOT/SRF= -1.47871 -0.02113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85374 0.00000 0.00000 0.85374 0.00000 0.00000 0.00000 0.85374 0.00000 0.00000 0.85374 0.00000 0.00000 0.00000 -1.70747 0.00000 0.00000 -1.70747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.69392 *10**21 V / m**2 V20 TOT/SRF= 1.46698 0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84696 0.00000 0.00000 -0.84696 0.00000 0.00000 0.00000 -0.84696 0.00000 0.00000 -0.84696 0.00000 0.00000 0.00000 1.69392 0.00000 0.00000 1.69392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 774.607 0.000 0.000 774.607 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.700 0.000 0.000 -143.700 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4088158E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4088158E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636140E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636140E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170598E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170598E-01 :DEN : DENSITY INTEGRALS = -11403.816306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44998 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21261 -0.44998 -0.76263 v5,v5c,v5x -0.36604 0.32800 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78474 -0.59175 v5,v5c,v5x 0.19299 0.78474 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4779800 -3.4779800 -3.4732515 -3.4732515 -3.4707830 :EIG00006: -3.4697651 -2.0985348 -2.0984678 -2.0976114 -2.0975829 :EIG00011: -2.0975725 -2.0975725 -2.0975190 -2.0975190 -2.0963568 :EIG00016: -2.0963493 -2.0871384 -2.0825382 -1.3187576 -1.2843666 :EIG00021: -0.7667542 -0.7667542 -0.7627202 -0.7590098 -0.7590098 :EIG00026: -0.7489004 -0.4059263 -0.3168185 0.0158006 0.0183343 :EIG00031: 0.0183343 0.0392209 0.1087279 0.1087279 0.1361639 :EIG00036: 0.1781693 0.2089588 0.2089588 0.2566882 0.2785527 :EIG00041: 0.2785527 0.3577437 0.3942985 0.4001045 0.4244154 :EIG00046: 0.4244154 0.4443538 0.5198544 0.6269978 0.6269978 :EIG00051: 0.6775005 0.6781848 0.7128097 0.7251911 0.8583125 :EIG00056: 0.8864931 0.9142521 0.9266112 0.9318816 0.9536956 :EIG00061: 0.9536956 0.9553855 0.9752257 0.9752257 1.0670524 :EIG00066: 1.0670524 1.0899955 1.1746424 1.2650580 1.2650580 :EIG00071: 1.2710474 1.3248781 1.4009198 1.4471563 1.4525655 :EIG00076: 1.4525655 1.4642942 1.4642942 1.5429531 1.6152951 :EIG00081: 1.6230988 1.7366932 1.7366932 1.7556927 1.8074517 :EIG00086: 1.8138943 1.8138943 1.8223968 1.8752898 1.9961087 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201872 0.241880 2.00000000 :BAN00039: 39 0.217138 0.298165 2.00000000 :BAN00040: 40 0.235995 0.298165 2.00000000 :BAN00041: 41 0.268687 0.328204 2.00000000 :BAN00042: 42 0.300862 0.359567 2.00000000 :BAN00043: 43 0.307113 0.400084 2.00000000 :BAN00044: 44 0.307113 0.401044 2.00000000 :BAN00045: 45 0.360023 0.424585 1.93140037 :BAN00046: 46 0.361199 0.424585 1.90203240 :BAN00047: 47 0.382259 0.523003 0.08641157 :BAN00048: 48 0.382259 0.535470 0.08015567 :BAN00049: 49 0.468340 0.626998 0.00000000 :BAN00050: 50 0.468340 0.626998 0.00000000 :BAN00051: 51 0.662012 0.781923 0.00000000 :BAN00052: 52 0.678185 0.807690 0.00000000 :BAN00053: 53 0.712810 0.835833 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90722 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50580 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3953 6.4352 6.1916 0.0269 2.1246 4.3105 0.0000 1.2722 1.2600 1.1921 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3056 0.1857 0.3715 0.2178 6.1178 0.3432 0.0207 0.2599 :VZZ001: EFG INSIDE SPHERE 1 = 1.313117 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.613210.0150 0.0103 0.5469 1.0662 0.0000 2.0023 2.0051 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5228 9.9589 -2.0975 0.0003 -2.0078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.2016 1.6014 0.2197 0.0560 0.3293 0.0100 0.3416 :VZZ002: EFG INSIDE SPHERE 2 = -2.654908 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538204 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1499 0.0117 1.8087 3.6122 0.0000 0.0182 0.0265 0.0276 0.0775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1413 0.1553 0.1157 0.1451 0.1704 0.0109 0.1207 :VZZ003: EFG INSIDE SPHERE 3 = -1.678979 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9765 5.4740 0.0307 0.0107 1.8131 3.6609 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0852 -0.8237 0.0209 -0.8943 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0065 0.1768 5.3888 0.0556 0.0097 0.1733 0.0026 0.1469 :VZZ004: EFG INSIDE SPHERE 4 = 1.629923 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.026640496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372713955 Ry :2S 001: 2S -59.296563962 Ry :2PP001: 2P* -50.998799903 Ry :2P 001: 2P -50.081375659 Ry :3S 001: 3S -5.967211864 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.211 0.000 0.000 -597.211 :1S 002: 1S -860.201000477 Ry :2S 002: 2S -108.334164540 Ry :2PP002: 2P* -96.690615712 Ry :2P 002: 2P -94.003344725 Ry :3S 002: 3S -13.091444351 Ry :3PP002: 3P* -9.180415368 Ry :3P 002: 3P -8.811374862 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.584 0.000 0.000 145.584 :1S 003: 1S -1169.979230642 Ry :2S 003: 2S -157.590037575 Ry :2PP003: 2P* -143.328274957 Ry :2P 003: 2P -138.300267416 Ry :3S 003: 3S -23.588736777 Ry :3PP003: 3P* -18.409958384 Ry :3P 003: 3P -17.639190296 Ry :3DD003: 3D* -8.552363234 Ry :3D 003: 3D -8.417867403 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733345518 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.933953 0.000000 14883.079504 14889.013458 :RTO002: 2 38.935634 0.000000 34991.547789 35030.483423 :RTO003: 3 135.806075 0.000000 59854.015095 59989.821170 :RTO004: 4 23.398653 0.000000 439.210879 462.609533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1792997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380419 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1831291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186638 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380655 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001023 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0001023 for atom 2 spin 1) 0.0000580 :BIG check (qbig,qrms,qtot) 0.341D-04 0.476D-04 0.580D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14792 DISTAN 0.0000414 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0000386 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.5625 Expected 0.6302 Next 0.3529 All 0.3977 :INFO : Bounds 0.317D+00 0.200D+00 0.283D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.955 RED 0.562 PRED 0.630 NEXT 0.353 :INFO : DMIXM and Projections 0.200D+00 0.353D+00 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.127D-03 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.758D-03 |PRATT|= 0.348D-03 ANGLE= 8.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1831117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550685 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380551 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.396 0.000 0.000 177.396 partial forces :FOR003: 3.ATOM 1.884 0.000 0.000 1.884 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.396 partial forces :FCA003: 3.ATOM 0.000 0.000 1.884 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.884000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE816:816. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40676E+00 :EFG001: EFG = 1.25114 *10**21 V / m**2 V20 TOT/SRF= 1.08352 -0.03161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62557 0.00000 0.00000 -0.62557 0.00000 0.00000 0.00000 -0.62557 0.00000 0.00000 -0.62557 0.00000 0.00000 0.00000 1.25114 0.00000 0.00000 1.25114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.68019 *10**21 V / m**2 V20 TOT/SRF= -2.32112 -0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34010 0.00000 0.00000 1.34010 0.00000 0.00000 0.00000 1.34010 0.00000 0.00000 1.34010 0.00000 0.00000 0.00000 -2.68019 0.00000 0.00000 -2.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10446E+00 :EFG003: EFG = -1.70607 *10**21 V / m**2 V20 TOT/SRF= -1.47750 -0.02112 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85303 0.00000 0.00000 0.85303 0.00000 0.00000 0.00000 0.85303 0.00000 0.00000 0.85303 0.00000 0.00000 0.00000 -1.70607 0.00000 0.00000 -1.70607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.69362 *10**21 V / m**2 V20 TOT/SRF= 1.46672 0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84681 0.00000 0.00000 -0.84681 0.00000 0.00000 0.00000 -0.84681 0.00000 0.00000 -0.84681 0.00000 0.00000 0.00000 1.69362 0.00000 0.00000 1.69362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.771 0.000 0.000 775.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.610 0.000 0.000 -143.610 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4088704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4088704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470278E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636061E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636061E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170592E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170592E-01 :DEN : DENSITY INTEGRALS = -11403.819979 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44997 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21261 -0.44997 -0.76263 v5,v5c,v5x -0.36605 0.32800 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78474 -0.59175 v5,v5c,v5x 0.19299 0.78474 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4779709 -3.4779709 -3.4732424 -3.4732424 -3.4707786 :EIG00006: -3.4697608 -2.0984846 -2.0984176 -2.0975612 -2.0975327 :EIG00011: -2.0975192 -2.0975192 -2.0974656 -2.0974656 -2.0963023 :EIG00016: -2.0962948 -2.0871464 -2.0825463 -1.3187686 -1.2843781 :EIG00021: -0.7667613 -0.7667613 -0.7627276 -0.7590169 -0.7590169 :EIG00026: -0.7489079 -0.4059211 -0.3168109 0.0157927 0.0183245 :EIG00031: 0.0183245 0.0392108 0.1087169 0.1087169 0.1361726 :EIG00036: 0.1781750 0.2089621 0.2089621 0.2566953 0.2785565 :EIG00041: 0.2785565 0.3577467 0.3943048 0.4001128 0.4244193 :EIG00046: 0.4244193 0.4443622 0.5198605 0.6270038 0.6270038 :EIG00051: 0.6774999 0.6781875 0.7128072 0.7251945 0.8583116 :EIG00056: 0.8864899 0.9142569 0.9266080 0.9318811 0.9536962 :EIG00061: 0.9536962 0.9553854 0.9752216 0.9752216 1.0670528 :EIG00066: 1.0670528 1.0899924 1.1746431 1.2650613 1.2650613 :EIG00071: 1.2710562 1.3248806 1.4009215 1.4471564 1.4525655 :EIG00076: 1.4525655 1.4642956 1.4642956 1.5429543 1.6152944 :EIG00081: 1.6230976 1.7366923 1.7366923 1.7556913 1.8074535 :EIG00086: 1.8138983 1.8138983 1.8223956 1.8752915 1.9961147 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201877 0.241883 2.00000000 :BAN00039: 39 0.217141 0.298170 2.00000000 :BAN00040: 40 0.236002 0.298170 2.00000000 :BAN00041: 41 0.268691 0.328210 2.00000000 :BAN00042: 42 0.300866 0.359571 2.00000000 :BAN00043: 43 0.307118 0.400093 2.00000000 :BAN00044: 44 0.307118 0.401051 2.00000000 :BAN00045: 45 0.360028 0.424589 1.93140235 :BAN00046: 46 0.361205 0.424589 1.90203367 :BAN00047: 47 0.382264 0.523010 0.08641166 :BAN00048: 48 0.382264 0.535477 0.08015232 :BAN00049: 49 0.468346 0.627004 0.00000000 :BAN00050: 50 0.468346 0.627004 0.00000000 :BAN00051: 51 0.662010 0.781924 0.00000000 :BAN00052: 52 0.678187 0.807691 0.00000000 :BAN00053: 53 0.712807 0.835835 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90722 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50581 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3953 6.4352 6.1916 0.0269 2.1246 4.3105 0.0000 1.2722 1.2600 1.1921 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3056 0.1857 0.3715 0.2178 6.1178 0.3432 0.0207 0.2599 :VZZ001: EFG INSIDE SPHERE 1 = 1.311875 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.613110.0150 0.0103 0.5469 1.0662 0.0000 2.0023 2.0051 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5227 9.9589 -2.0974 0.0003 -2.0078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.2016 1.6013 0.2197 0.0560 0.3293 0.0100 0.3416 :VZZ002: EFG INSIDE SPHERE 2 = -2.653760 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538210 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1499 0.0117 1.8087 3.6122 0.0000 0.0182 0.0265 0.0276 0.0775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1413 0.1553 0.1157 0.1451 0.1704 0.0109 0.1207 :VZZ003: EFG INSIDE SPHERE 3 = -1.678671 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496654 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9765 5.4740 0.0307 0.0107 1.8131 3.6609 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0065 0.1769 5.3888 0.0556 0.0097 0.1733 0.0026 0.1469 :VZZ004: EFG INSIDE SPHERE 4 = 1.629826 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.025636061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.6326046344 = 26.0997237173 sum_i Sigma_oo(i)*n(i)/2= 81.4561904283 *n/2= 81.4679190092 :EORB -0.710778165448 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372687503 Ry :2S 001: 2S -59.296550891 Ry :2PP001: 2P* -50.998785175 Ry :2P 001: 2P -50.081361080 Ry :3S 001: 3S -5.967204203 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.928 0.000 0.000 -597.928 :1S 002: 1S -860.200882377 Ry :2S 002: 2S -108.334059750 Ry :2PP002: 2P* -96.690508061 Ry :2P 002: 2P -94.003237454 Ry :3S 002: 3S -13.091388439 Ry :3PP002: 3P* -9.180360016 Ry :3P 002: 3P -8.811320504 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.468 0.000 0.000 145.468 :1S 003: 1S -1169.979243556 Ry :2S 003: 2S -157.590049840 Ry :2PP003: 2P* -143.328287344 Ry :2P 003: 2P -138.300279782 Ry :3S 003: 3S -23.588747602 Ry :3PP003: 3P* -18.409969221 Ry :3P 003: 3P -17.639201097 Ry :3DD003: 3D* -8.552374081 Ry :3D 003: 3D -8.417878236 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733374696 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.933970 0.000000 14883.079233 14889.013203 :RTO002: 2 38.935290 0.000000 34991.546307 35030.481597 :RTO003: 3 135.806193 0.000000 59854.015158 59989.821351 :RTO004: 4 23.398722 0.000000 439.210904 462.609627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1793298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550650 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186722 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380475 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1831117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550685 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380551 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000057 :DIS : CHARGE DISTANCE ( 0.0000550 for atom 1 spin 1) 0.0000202 :BIG check (qbig,qrms,qtot) 0.183D-04 0.202D-04 0.202D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14789 DISTAN 0.0000189 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0000138 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.4104 Expected 0.3529 Next 0.5111 All 0.3711 :INFO : Bounds 0.400D+00 0.200D+00 0.196D+00 0.196D+00 :DIRM : MEMORY 8/8 RESCALE 3.761 RED 0.410 PRED 0.353 NEXT 0.511 :INFO : DMIXM and Projections 0.196D+00 0.511D+00 :DIRP : |BROYD|= 0.126D-03 |PRATT|= 0.539D-04 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.265D-03 |PRATT|= 0.126D-03 ANGLE= 15.3 DEGREES MSEC1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1831107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186694 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.843 0.000 0.000 177.843 partial forces :FOR003: 3.ATOM 1.858 0.000 0.000 1.858 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.843 partial forces :FCA003: 3.ATOM 0.000 0.000 1.858 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.843000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.858000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE817:817. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40676E+00 :EFG001: EFG = 1.25171 *10**21 V / m**2 V20 TOT/SRF= 1.08401 -0.03160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62585 0.00000 0.00000 -0.62585 0.00000 0.00000 0.00000 -0.62585 0.00000 0.00000 -0.62585 0.00000 0.00000 0.00000 1.25171 0.00000 0.00000 1.25171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.68206 *10**21 V / m**2 V20 TOT/SRF= -2.32273 -0.02233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34103 0.00000 0.00000 1.34103 0.00000 0.00000 0.00000 1.34103 0.00000 0.00000 1.34103 0.00000 0.00000 0.00000 -2.68206 0.00000 0.00000 -2.68206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10446E+00 :EFG003: EFG = -1.70522 *10**21 V / m**2 V20 TOT/SRF= -1.47676 -0.02112 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85261 0.00000 0.00000 0.85261 0.00000 0.00000 0.00000 0.85261 0.00000 0.00000 0.85261 0.00000 0.00000 0.00000 -1.70522 0.00000 0.00000 -1.70522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.69343 *10**21 V / m**2 V20 TOT/SRF= 1.46655 0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84671 0.00000 0.00000 -0.84671 0.00000 0.00000 0.00000 -0.84671 0.00000 0.00000 -0.84671 0.00000 0.00000 0.00000 1.69343 0.00000 0.00000 1.69343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.138 0.000 0.000 776.138 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.453 0.000 0.000 -143.453 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470270E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636048E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636048E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170589E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170589E-01 :DEN : DENSITY INTEGRALS = -11403.819658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44997 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21261 -0.44997 -0.76264 v5,v5c,v5x -0.36605 0.32800 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78473 -0.59175 v5,v5c,v5x 0.19299 0.78473 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4779720 -3.4779720 -3.4732435 -3.4732435 -3.4707822 :EIG00006: -3.4697644 -2.0984843 -2.0984173 -2.0975609 -2.0975324 :EIG00011: -2.0975175 -2.0975175 -2.0974640 -2.0974640 -2.0963001 :EIG00016: -2.0962927 -2.0871497 -2.0825495 -1.3187681 -1.2843774 :EIG00021: -0.7667644 -0.7667644 -0.7627304 -0.7590200 -0.7590200 :EIG00026: -0.7489107 -0.4059201 -0.3168101 0.0157931 0.0183247 :EIG00031: 0.0183247 0.0392112 0.1087175 0.1087175 0.1361746 :EIG00036: 0.1781765 0.2089613 0.2089613 0.2566960 0.2785563 :EIG00041: 0.2785563 0.3577447 0.3943041 0.4001127 0.4244184 :EIG00046: 0.4244184 0.4443619 0.5198620 0.6270030 0.6270030 :EIG00051: 0.6774987 0.6781882 0.7128063 0.7251945 0.8583107 :EIG00056: 0.8864879 0.9142577 0.9266060 0.9318808 0.9536964 :EIG00061: 0.9536964 0.9553851 0.9752200 0.9752200 1.0670528 :EIG00066: 1.0670528 1.0899913 1.1746430 1.2650618 1.2650618 :EIG00071: 1.2710580 1.3248815 1.4009209 1.4471559 1.4525659 :EIG00076: 1.4525659 1.4642958 1.4642958 1.5429553 1.6152937 :EIG00081: 1.6230973 1.7366923 1.7366923 1.7556904 1.8074540 :EIG00086: 1.8138990 1.8138990 1.8223945 1.8752926 1.9961163 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201878 0.241883 2.00000000 :BAN00039: 39 0.217141 0.298171 2.00000000 :BAN00040: 40 0.236003 0.298171 2.00000000 :BAN00041: 41 0.268691 0.328210 2.00000000 :BAN00042: 42 0.300866 0.359569 2.00000000 :BAN00043: 43 0.307117 0.400092 2.00000000 :BAN00044: 44 0.307117 0.401050 2.00000000 :BAN00045: 45 0.360027 0.424588 1.93140414 :BAN00046: 46 0.361204 0.424588 1.90203432 :BAN00047: 47 0.382262 0.523010 0.08641194 :BAN00048: 48 0.382262 0.535479 0.08014960 :BAN00049: 49 0.468346 0.627003 0.00000000 :BAN00050: 50 0.468346 0.627003 0.00000000 :BAN00051: 51 0.662009 0.781923 0.00000000 :BAN00052: 52 0.678188 0.807690 0.00000000 :BAN00053: 53 0.712806 0.835834 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90722 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50569 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4351 6.1789 0.0270 2.1236 4.3115 0.0000 1.3012 1.2570 1.1663 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1858 0.3714 0.2164 6.1051 0.3424 0.0208 0.2584 :VZZ001: EFG INSIDE SPHERE 1 = 0.037170 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.821250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.614110.0158 0.0104 0.5477 1.0664 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5227 9.9589 -2.0974 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1990 1.6023 0.2185 0.0569 0.3286 0.0100 0.3414 :VZZ002: EFG INSIDE SPHERE 2 = -2.762610 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538583 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1408 0.1553 0.1153 0.1454 0.1692 0.0109 0.1202 :VZZ003: EFG INSIDE SPHERE 3 = -1.769170 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496834 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1763 5.3889 0.0557 0.0098 0.1724 0.0026 0.1460 :VZZ004: EFG INSIDE SPHERE 4 = 1.614616 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.043325664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372690223 Ry :2S 001: 2S -59.296557654 Ry :2PP001: 2P* -50.998791531 Ry :2P 001: 2P -50.081367471 Ry :3S 001: 3S -5.967206428 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 598.155 0.000 0.000 -598.155 :1S 002: 1S -860.200884317 Ry :2S 002: 2S -108.334059498 Ry :2PP002: 2P* -96.690508126 Ry :2P 002: 2P -94.003237478 Ry :3S 002: 3S -13.091387202 Ry :3PP002: 3P* -9.180358807 Ry :3P 002: 3P -8.811319304 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.318 0.000 0.000 145.318 :1S 003: 1S -1169.979246655 Ry :2S 003: 2S -157.590053045 Ry :2PP003: 2P* -143.328290533 Ry :2P 003: 2P -138.300282974 Ry :3S 003: 3S -23.588750947 Ry :3PP003: 3P* -18.409972564 Ry :3P 003: 3P -17.639204444 Ry :3DD003: 3D* -8.552377426 Ry :3D 003: 3D -8.417881582 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733372404 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946121 0.000000 14883.079263 14889.025385 :RTO002: 2 38.929312 0.000000 34991.546353 35030.475665 :RTO003: 3 135.808623 0.000000 59854.015152 59989.823775 :RTO004: 4 23.399019 0.000000 439.210903 462.609922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1987292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8204408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5384206 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1831107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186694 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0170957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018891 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002970 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001387 :DIS : CHARGE DISTANCE ( 0.0170957 for atom 1 spin 1) 0.0048551 :BIG check (qbig,qrms,qtot) 0.570D-02 0.608D-02 0.486D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14788 DISTAN 0.0017798 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0048272 :REDuction and DMIX in Broyd: 1.0879 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 255.7588 Expected 0.5111 Next 0.0067 All 316.6986 :INFO : Bounds 0.978D-01 0.200D+00 0.149D+02 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 3.855 RED 255.759 PRED 0.511 NEXT 0.007 :INFO : DMIXM and Projections 0.978D-01 0.672D-02 :DIRP : |BROYD|= 0.432D-03 |PRATT|= 0.259D-02 ANGLE= 44.5 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.200D-01 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1831563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550632 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966525 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.714683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.983 0.000 0.000 177.983 partial forces :FOR003: 3.ATOM 1.865 0.000 0.000 1.865 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.983 partial forces :FCA003: 3.ATOM 0.000 0.000 1.865 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.865000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE818:818. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40677E+00 :EFG001: EFG = 1.24711 *10**21 V / m**2 V20 TOT/SRF= 1.08003 -0.03163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62356 0.00000 0.00000 -0.62356 0.00000 0.00000 0.00000 -0.62356 0.00000 0.00000 -0.62356 0.00000 0.00000 0.00000 1.24711 0.00000 0.00000 1.24711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19926E+00 :EFG002: EFG = -2.67940 *10**21 V / m**2 V20 TOT/SRF= -2.32043 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.33970 0.00000 0.00000 1.33970 0.00000 0.00000 0.00000 1.33970 0.00000 0.00000 1.33970 0.00000 0.00000 0.00000 -2.67940 0.00000 0.00000 -2.67940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10446E+00 :EFG003: EFG = -1.70822 *10**21 V / m**2 V20 TOT/SRF= -1.47936 -0.02113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85411 0.00000 0.00000 0.85411 0.00000 0.00000 0.00000 0.85411 0.00000 0.00000 0.85411 0.00000 0.00000 0.00000 -1.70822 0.00000 0.00000 -1.70822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.69371 *10**21 V / m**2 V20 TOT/SRF= 1.46680 0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84685 0.00000 0.00000 -0.84685 0.00000 0.00000 0.00000 -0.84685 0.00000 0.00000 -0.84685 0.00000 0.00000 0.00000 1.69371 0.00000 0.00000 1.69371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.274 0.000 0.000 775.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.622 0.000 0.000 -143.622 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087862E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636134E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170594E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170594E-01 :DEN : DENSITY INTEGRALS = -11403.814670 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44998 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21262 -0.44998 -0.76264 v5,v5c,v5x -0.36604 0.32800 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78474 -0.59175 v5,v5c,v5x 0.19299 0.78474 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4780222 -3.4780222 -3.4732939 -3.4732939 -3.4708034 :EIG00006: -3.4697856 -2.0985222 -2.0984552 -2.0975989 -2.0975704 :EIG00011: -2.0975577 -2.0975577 -2.0975041 -2.0975041 -2.0963410 :EIG00016: -2.0963335 -2.0871449 -2.0825447 -1.3187640 -1.2843732 :EIG00021: -0.7667608 -0.7667608 -0.7627251 -0.7590164 -0.7590164 :EIG00026: -0.7489053 -0.4059249 -0.3168182 0.0157946 0.0183284 :EIG00031: 0.0183284 0.0392144 0.1087214 0.1087214 0.1361631 :EIG00036: 0.1781576 0.2089476 0.2089476 0.2566594 0.2785458 :EIG00041: 0.2785458 0.3577299 0.3942877 0.4000689 0.4244000 :EIG00046: 0.4244000 0.4443140 0.5198510 0.6269864 0.6269864 :EIG00051: 0.6774956 0.6781851 0.7128084 0.7251768 0.8583093 :EIG00056: 0.8864882 0.9142515 0.9266066 0.9318789 0.9536937 :EIG00061: 0.9536937 0.9553836 0.9752228 0.9752228 1.0670496 :EIG00066: 1.0670496 1.0899939 1.1746399 1.2650566 1.2650566 :EIG00071: 1.2710482 1.3248771 1.4009126 1.4471569 1.4525633 :EIG00076: 1.4525633 1.4642913 1.4642913 1.5429545 1.6152923 :EIG00081: 1.6230987 1.7366921 1.7366921 1.7556863 1.8074514 :EIG00086: 1.8138931 1.8138931 1.8223946 1.8752907 1.9961084 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201865 0.241872 2.00000000 :BAN00039: 39 0.217127 0.298163 2.00000000 :BAN00040: 40 0.235985 0.298163 2.00000000 :BAN00041: 41 0.268678 0.328178 2.00000000 :BAN00042: 42 0.300844 0.359552 2.00000000 :BAN00043: 43 0.307096 0.400049 2.00000000 :BAN00044: 44 0.307096 0.401034 2.00000000 :BAN00045: 45 0.360003 0.424570 1.93140171 :BAN00046: 46 0.361181 0.424570 1.90203557 :BAN00047: 47 0.382236 0.522992 0.08641133 :BAN00048: 48 0.382236 0.535462 0.08015140 :BAN00049: 49 0.468311 0.626986 0.00000000 :BAN00050: 50 0.468311 0.626986 0.00000000 :BAN00051: 51 0.662010 0.781917 0.00000000 :BAN00052: 52 0.678185 0.807688 0.00000000 :BAN00053: 53 0.712808 0.835828 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50566 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4351 6.1791 0.0270 2.1235 4.3115 0.0000 1.3012 1.2572 1.1664 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1858 0.3714 0.2164 6.1053 0.3424 0.0208 0.2584 :VZZ001: EFG INSIDE SPHERE 1 = 0.045496 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.821227 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.614110.0158 0.0104 0.5477 1.0664 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5228 9.9589 -2.0974 0.0003 -2.0078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1990 1.6022 0.2185 0.0569 0.3285 0.0100 0.3413 :VZZ002: EFG INSIDE SPHERE 2 = -2.762474 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538569 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1408 0.1553 0.1154 0.1454 0.1692 0.0109 0.1202 :VZZ003: EFG INSIDE SPHERE 3 = -1.769581 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496824 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1763 5.3889 0.0557 0.0098 0.1723 0.0026 0.1460 :VZZ004: EFG INSIDE SPHERE 4 = 1.614780 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.044957442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372775247 Ry :2S 001: 2S -59.296631715 Ry :2PP001: 2P* -50.998867416 Ry :2P 001: 2P -50.081443184 Ry :3S 001: 3S -5.967249432 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.664 0.000 0.000 -597.664 :1S 002: 1S -860.200961962 Ry :2S 002: 2S -108.334129577 Ry :2PP002: 2P* -96.690579825 Ry :2P 002: 2P -94.003308962 Ry :3S 002: 3S -13.091428952 Ry :3PP002: 3P* -9.180400208 Ry :3P 002: 3P -8.811360112 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.493 0.000 0.000 145.493 :1S 003: 1S -1169.979239021 Ry :2S 003: 2S -157.590045721 Ry :2PP003: 2P* -143.328283148 Ry :2P 003: 2P -138.300275599 Ry :3S 003: 3S -23.588744366 Ry :3PP003: 3P* -18.409965977 Ry :3P 003: 3P -17.639197876 Ry :3DD003: 3D* -8.552370833 Ry :3D 003: 3D -8.417874997 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733359647 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946066 0.000000 14883.080060 14889.026125 :RTO002: 2 38.929635 0.000000 34991.547215 35030.476849 :RTO003: 3 135.808477 0.000000 59854.015119 59989.823596 :RTO004: 4 23.398983 0.000000 439.210890 462.609873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1984668 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8204181 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5384069 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1831563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550632 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966525 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0168379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002795 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001279 :DIS : CHARGE DISTANCE ( 0.0168379 for atom 1 spin 1) 0.0047810 :BIG check (qbig,qrms,qtot) 0.561D-02 0.599D-02 0.478D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14794 DISTAN 0.0017567 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0047555 :REDuction and DMIX in Broyd: 1.0881 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9861 Expected 0.0067 Next 0.0042 All 0.9852 :INFO : Bounds 0.993D-01 0.200D+00 0.240D+02 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 3.910 RED 0.986 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.993D-01 0.417D-02 :DIRP : |BROYD|= 0.643D-03 |PRATT|= 0.264D-02 ANGLE= 145.6 DEGREES :DIRB : |BROYD|= 0.250D-02 |PRATT|= 0.200D-01 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1830817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186954 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.714717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.610 0.000 0.000 177.610 partial forces :FOR003: 3.ATOM 1.871 0.000 0.000 1.871 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.610 partial forces :FCA003: 3.ATOM 0.000 0.000 1.871 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.610000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.871000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE819:819. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40675E+00 :EFG001: EFG = 1.25771 *10**21 V / m**2 V20 TOT/SRF= 1.08921 -0.03159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62885 0.00000 0.00000 -0.62885 0.00000 0.00000 0.00000 -0.62885 0.00000 0.00000 -0.62885 0.00000 0.00000 0.00000 1.25771 0.00000 0.00000 1.25771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.68105 *10**21 V / m**2 V20 TOT/SRF= -2.32185 -0.02233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34052 0.00000 0.00000 1.34052 0.00000 0.00000 0.00000 1.34052 0.00000 0.00000 1.34052 0.00000 0.00000 0.00000 -2.68105 0.00000 0.00000 -2.68105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10446E+00 :EFG003: EFG = -1.70421 *10**21 V / m**2 V20 TOT/SRF= -1.47589 -0.02111 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85211 0.00000 0.00000 0.85211 0.00000 0.00000 0.00000 0.85211 0.00000 0.00000 0.85211 0.00000 0.00000 0.00000 -1.70421 0.00000 0.00000 -1.70421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.69351 *10**21 V / m**2 V20 TOT/SRF= 1.46662 0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84675 0.00000 0.00000 -0.84675 0.00000 0.00000 0.00000 -0.84675 0.00000 0.00000 -0.84675 0.00000 0.00000 0.00000 1.69351 0.00000 0.00000 1.69351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.018 0.000 0.000 776.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.229 0.000 0.000 -143.229 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470434E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636038E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170591E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170591E-01 :DEN : DENSITY INTEGRALS = -11403.821561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44996 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21259 -0.44996 -0.76263 v5,v5c,v5x -0.36605 0.32799 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78474 -0.59175 v5,v5c,v5x 0.19299 0.78474 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4779406 -3.4779406 -3.4732119 -3.4732119 -3.4707801 :EIG00006: -3.4697623 -2.0984742 -2.0984073 -2.0975508 -2.0975223 :EIG00011: -2.0975080 -2.0975080 -2.0974545 -2.0974545 -2.0962909 :EIG00016: -2.0962834 -2.0871489 -2.0825487 -1.3187691 -1.2843784 :EIG00021: -0.7667632 -0.7667632 -0.7627307 -0.7590188 -0.7590188 :EIG00026: -0.7489110 -0.4059158 -0.3168041 0.0157933 0.0183236 :EIG00031: 0.0183236 0.0392106 0.1087165 0.1087165 0.1361784 :EIG00036: 0.1781886 0.2089680 0.2089680 0.2567199 0.2785625 :EIG00041: 0.2785625 0.3577476 0.3943080 0.4001415 0.4244267 :EIG00046: 0.4244267 0.4443933 0.5198675 0.6270119 0.6270119 :EIG00051: 0.6775003 0.6781898 0.7128064 0.7252069 0.8583120 :EIG00056: 0.8864893 0.9142599 0.9266077 0.9318815 0.9536989 :EIG00061: 0.9536989 0.9553850 0.9752206 0.9752206 1.0670554 :EIG00066: 1.0670554 1.0899904 1.1746447 1.2650645 1.2650645 :EIG00071: 1.2710618 1.3248830 1.4009277 1.4471573 1.4525672 :EIG00076: 1.4525672 1.4642982 1.4642982 1.5429554 1.6152955 :EIG00081: 1.6230962 1.7366929 1.7366929 1.7556931 1.8074546 :EIG00086: 1.8139021 1.8139021 1.8223947 1.8752918 1.9961184 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201886 0.241892 2.00000000 :BAN00039: 39 0.217149 0.298175 2.00000000 :BAN00040: 40 0.236012 0.298175 2.00000000 :BAN00041: 41 0.268698 0.328229 2.00000000 :BAN00042: 42 0.300877 0.359573 2.00000000 :BAN00043: 43 0.307125 0.400121 2.00000000 :BAN00044: 44 0.307125 0.401054 2.00000000 :BAN00045: 45 0.360038 0.424596 1.93141306 :BAN00046: 46 0.361214 0.424596 1.90203706 :BAN00047: 47 0.382273 0.523019 0.08640899 :BAN00048: 48 0.382273 0.535488 0.08014089 :BAN00049: 49 0.468365 0.627012 0.00000000 :BAN00050: 50 0.468365 0.627012 0.00000000 :BAN00051: 51 0.662009 0.781927 0.00000000 :BAN00052: 52 0.678190 0.807693 0.00000000 :BAN00053: 53 0.712806 0.835838 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90724 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50570 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4351 6.1788 0.0270 2.1236 4.3115 0.0000 1.3012 1.2569 1.1662 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1858 0.3714 0.2164 6.1050 0.3424 0.0208 0.2584 :VZZ001: EFG INSIDE SPHERE 1 = 0.028526 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.821257 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.614110.0158 0.0104 0.5477 1.0664 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5227 9.9589 -2.0974 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1990 1.6023 0.2185 0.0569 0.3286 0.0100 0.3414 :VZZ002: EFG INSIDE SPHERE 2 = -2.763283 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538588 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1408 0.1553 0.1154 0.1454 0.1692 0.0109 0.1203 :VZZ003: EFG INSIDE SPHERE 3 = -1.769032 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496836 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1763 5.3889 0.0557 0.0098 0.1724 0.0026 0.1460 :VZZ004: EFG INSIDE SPHERE 4 = 1.614515 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.042611650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372649346 Ry :2S 001: 2S -59.296515126 Ry :2PP001: 2P* -50.998748841 Ry :2P 001: 2P -50.081324801 Ry :3S 001: 3S -5.967183196 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 598.053 0.000 0.000 -598.053 :1S 002: 1S -860.200881916 Ry :2S 002: 2S -108.334056162 Ry :2PP002: 2P* -96.690505096 Ry :2P 002: 2P -94.003234407 Ry :3S 002: 3S -13.091377480 Ry :3PP002: 3P* -9.180349065 Ry :3P 002: 3P -8.811309453 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.136 0.000 0.000 145.136 :1S 003: 1S -1169.979245991 Ry :2S 003: 2S -157.590052352 Ry :2PP003: 2P* -143.328289846 Ry :2P 003: 2P -138.300282286 Ry :3S 003: 3S -23.588750175 Ry :3PP003: 3P* -18.409971793 Ry :3P 003: 3P -17.639203672 Ry :3DD003: 3D* -8.552376658 Ry :3D 003: 3D -8.417880814 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733370689 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946182 0.000000 14883.078875 14889.025057 :RTO002: 2 38.929113 0.000000 34991.546521 35030.475634 :RTO003: 3 135.808648 0.000000 59854.015154 59989.823803 :RTO004: 4 23.399014 0.000000 439.210899 462.609913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1988670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8204485 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5384255 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968361 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1830817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186954 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0172425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003006 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001400 :DIS : CHARGE DISTANCE ( 0.0172425 for atom 1 spin 1) 0.0048902 :BIG check (qbig,qrms,qtot) 0.575D-02 0.613D-02 0.489D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14785 DISTAN 0.0017975 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0048711 :REDuction and DMIX in Broyd: 1.0878 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0238 Expected 0.0042 Next 0.0031 All 1.0243 :INFO : Bounds 0.969D-01 0.200D+00 0.323D+02 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 4.003 RED 1.024 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.969D-01 0.309D-02 :DIRP : |BROYD|= 0.829D-03 |PRATT|= 0.270D-02 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.334D-02 |PRATT|= 0.200D-01 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1831712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186493 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380494 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.714669 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.965 0.000 0.000 177.965 partial forces :FOR003: 3.ATOM 1.907 0.000 0.000 1.907 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.965 partial forces :FCA003: 3.ATOM 0.000 0.000 1.907 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.965000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.907000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE820:820. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40679E+00 :EFG001: EFG = 1.24266 *10**21 V / m**2 V20 TOT/SRF= 1.07617 -0.03163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62133 0.00000 0.00000 -0.62133 0.00000 0.00000 0.00000 -0.62133 0.00000 0.00000 -0.62133 0.00000 0.00000 0.00000 1.24266 0.00000 0.00000 1.24266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.68276 *10**21 V / m**2 V20 TOT/SRF= -2.32334 -0.02233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34138 0.00000 0.00000 1.34138 0.00000 0.00000 0.00000 1.34138 0.00000 0.00000 1.34138 0.00000 0.00000 0.00000 -2.68276 0.00000 0.00000 -2.68276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10445E+00 :EFG003: EFG = -1.70828 *10**21 V / m**2 V20 TOT/SRF= -1.47941 -0.02114 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85414 0.00000 0.00000 0.85414 0.00000 0.00000 0.00000 0.85414 0.00000 0.00000 0.85414 0.00000 0.00000 0.00000 -1.70828 0.00000 0.00000 -1.70828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.69346 *10**21 V / m**2 V20 TOT/SRF= 1.46658 0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84673 0.00000 0.00000 -0.84673 0.00000 0.00000 0.00000 -0.84673 0.00000 0.00000 -0.84673 0.00000 0.00000 0.00000 1.69346 0.00000 0.00000 1.69346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.864 0.000 0.000 775.864 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.247 0.000 0.000 -143.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3469909E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3469909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636132E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170594E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170594E-01 :DEN : DENSITY INTEGRALS = -11403.815564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44997 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21262 -0.44997 -0.76265 v5,v5c,v5x -0.36606 0.32798 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78473 -0.59175 v5,v5c,v5x 0.19299 0.78473 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4780432 -3.4780432 -3.4733151 -3.4733151 -3.4707999 :EIG00006: -3.4697821 -2.0984802 -2.0984132 -2.0975570 -2.0975285 :EIG00011: -2.0975131 -2.0975131 -2.0974596 -2.0974596 -2.0962956 :EIG00016: -2.0962881 -2.0871600 -2.0825597 -1.3187843 -1.2843940 :EIG00021: -0.7667756 -0.7667756 -0.7627377 -0.7590312 -0.7590312 :EIG00026: -0.7489181 -0.4059109 -0.3168048 0.0157780 0.0183090 :EIG00031: 0.0183090 0.0391951 0.1087013 0.1087013 0.1361732 :EIG00036: 0.1781568 0.2089517 0.2089517 0.2566475 0.2785532 :EIG00041: 0.2785532 0.3577334 0.3942916 0.4000514 0.4244010 :EIG00046: 0.4244010 0.4442936 0.5198531 0.6269892 0.6269892 :EIG00051: 0.6774935 0.6781890 0.7128076 0.7251740 0.8583044 :EIG00056: 0.8864773 0.9142510 0.9265969 0.9318809 0.9536939 :EIG00061: 0.9536939 0.9553791 0.9752181 0.9752181 1.0670469 :EIG00066: 1.0670469 1.0899930 1.1746372 1.2650566 1.2650566 :EIG00071: 1.2710559 1.3248749 1.4009139 1.4471644 1.4525655 :EIG00076: 1.4525655 1.4642885 1.4642885 1.5429640 1.6152913 :EIG00081: 1.6230974 1.7366919 1.7366919 1.7556770 1.8074515 :EIG00086: 1.8138956 1.8138956 1.8223916 1.8752960 1.9961095 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201869 0.241876 2.00000000 :BAN00039: 39 0.217130 0.298173 2.00000000 :BAN00040: 40 0.235989 0.298173 2.00000000 :BAN00041: 41 0.268684 0.328169 2.00000000 :BAN00042: 42 0.300842 0.359555 2.00000000 :BAN00043: 43 0.307095 0.400031 2.00000000 :BAN00044: 44 0.307095 0.401038 2.00000000 :BAN00045: 45 0.360001 0.424571 1.93139465 :BAN00046: 46 0.361179 0.424571 1.90203220 :BAN00047: 47 0.382233 0.522992 0.08641605 :BAN00048: 48 0.382233 0.535462 0.08015709 :BAN00049: 49 0.468302 0.626989 0.00000000 :BAN00050: 50 0.468302 0.626989 0.00000000 :BAN00051: 51 0.662007 0.781916 0.00000000 :BAN00052: 52 0.678189 0.807690 0.00000000 :BAN00053: 53 0.712808 0.835827 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50566 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4350 6.1792 0.0270 2.1235 4.3115 0.0000 1.3011 1.2573 1.1665 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1858 0.3714 0.2164 6.1054 0.3424 0.0208 0.2584 :VZZ001: EFG INSIDE SPHERE 1 = 0.052846 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.821168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.614010.0158 0.0104 0.5476 1.0664 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5228 9.9589 -2.0974 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1990 1.6022 0.2185 0.0569 0.3285 0.0100 0.3413 :VZZ002: EFG INSIDE SPHERE 2 = -2.760971 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538575 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1408 0.1553 0.1153 0.1454 0.1692 0.0109 0.1202 :VZZ003: EFG INSIDE SPHERE 3 = -1.769472 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496836 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0852 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1763 5.3889 0.0556 0.0098 0.1723 0.0026 0.1460 :VZZ004: EFG INSIDE SPHERE 4 = 1.614684 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.044701032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372786683 Ry :2S 001: 2S -59.296658673 Ry :2PP001: 2P* -50.998892778 Ry :2P 001: 2P -50.081468681 Ry :3S 001: 3S -5.967264121 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 598.072 0.000 0.000 -598.072 :1S 002: 1S -860.200876955 Ry :2S 002: 2S -108.334052194 Ry :2PP002: 2P* -96.690500729 Ry :2P 002: 2P -94.003230094 Ry :3S 002: 3S -13.091382902 Ry :3PP002: 3P* -9.180354544 Ry :3P 002: 3P -8.811315100 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.161 0.000 0.000 145.161 :1S 003: 1S -1169.979259598 Ry :2S 003: 2S -157.590065572 Ry :2PP003: 2P* -143.328303132 Ry :2P 003: 2P -138.300295561 Ry :3S 003: 3S -23.588762662 Ry :3PP003: 3P* -18.409984284 Ry :3P 003: 3P -17.639216142 Ry :3DD003: 3D* -8.552389145 Ry :3D 003: 3D -8.417893294 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733391102 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946013 0.000000 14883.080206 14889.026218 :RTO002: 2 38.929273 0.000000 34991.546269 35030.475542 :RTO003: 3 135.808620 0.000000 59854.015192 59989.823812 :RTO004: 4 23.399049 0.000000 439.210904 462.609953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1983498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8203593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5384121 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1831712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186493 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380494 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0166691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002903 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001413 :DIS : CHARGE DISTANCE ( 0.0166691 for atom 1 spin 1) 0.0047338 :BIG check (qbig,qrms,qtot) 0.556D-02 0.593D-02 0.473D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14794 DISTAN 0.0017401 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0047077 :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9673 Expected 0.0031 Next 0.0030 All 0.9665 :INFO : Bounds 0.100D+00 0.200D+00 0.337D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 0.967 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.297D-02 :DIRP : |BROYD|= 0.665D-04 |PRATT|= 0.276D-02 ANGLE= 142.0 DEGREES :DIRB : |BROYD|= 0.280D-03 |PRATT|= 0.200D-01 ANGLE= 132.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1831671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186570 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.714734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.792 0.000 0.000 177.792 partial forces :FOR003: 3.ATOM 1.914 0.000 0.000 1.914 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.792 partial forces :FCA003: 3.ATOM 0.000 0.000 1.914 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.792000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.914000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE821:821. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40679E+00 :EFG001: EFG = 1.24320 *10**21 V / m**2 V20 TOT/SRF= 1.07664 -0.03163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62160 0.00000 0.00000 -0.62160 0.00000 0.00000 0.00000 -0.62160 0.00000 0.00000 -0.62160 0.00000 0.00000 0.00000 1.24320 0.00000 0.00000 1.24320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.68218 *10**21 V / m**2 V20 TOT/SRF= -2.32284 -0.02233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34109 0.00000 0.00000 1.34109 0.00000 0.00000 0.00000 1.34109 0.00000 0.00000 1.34109 0.00000 0.00000 0.00000 -2.68218 0.00000 0.00000 -2.68218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10445E+00 :EFG003: EFG = -1.70809 *10**21 V / m**2 V20 TOT/SRF= -1.47925 -0.02114 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85405 0.00000 0.00000 0.85405 0.00000 0.00000 0.00000 0.85405 0.00000 0.00000 0.85405 0.00000 0.00000 0.00000 -1.70809 0.00000 0.00000 -1.70809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.69349 *10**21 V / m**2 V20 TOT/SRF= 1.46660 0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84674 0.00000 0.00000 -0.84674 0.00000 0.00000 0.00000 -0.84674 0.00000 0.00000 -0.84674 0.00000 0.00000 0.00000 1.69349 0.00000 0.00000 1.69349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.769 0.000 0.000 775.769 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.204 0.000 0.000 -143.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087803E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087803E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3469915E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3469915E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636132E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170596E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170596E-01 :DEN : DENSITY INTEGRALS = -11403.816112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44997 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21262 -0.44997 -0.76264 v5,v5c,v5x -0.36606 0.32798 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78473 -0.59175 v5,v5c,v5x 0.19299 0.78473 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4780365 -3.4780365 -3.4733083 -3.4733083 -3.4707964 :EIG00006: -3.4697786 -2.0984779 -2.0984109 -2.0975546 -2.0975261 :EIG00011: -2.0975111 -2.0975111 -2.0974576 -2.0974576 -2.0962937 :EIG00016: -2.0962862 -2.0871595 -2.0825593 -1.3187842 -1.2843940 :EIG00021: -0.7667751 -0.7667751 -0.7627375 -0.7590307 -0.7590307 :EIG00026: -0.7489178 -0.4059097 -0.3168030 0.0157782 0.0183090 :EIG00031: 0.0183090 0.0391952 0.1087013 0.1087013 0.1361742 :EIG00036: 0.1781590 0.2089539 0.2089539 0.2566519 0.2785552 :EIG00041: 0.2785552 0.3577356 0.3942937 0.4000569 0.4244037 :EIG00046: 0.4244037 0.4442998 0.5198542 0.6269921 0.6269921 :EIG00051: 0.6774944 0.6781895 0.7128081 0.7251767 0.8583049 :EIG00056: 0.8864778 0.9142516 0.9265976 0.9318813 0.9536944 :EIG00061: 0.9536944 0.9553793 0.9752185 0.9752185 1.0670476 :EIG00066: 1.0670476 1.0899933 1.1746375 1.2650572 1.2650572 :EIG00071: 1.2710567 1.3248752 1.4009157 1.4471650 1.4525658 :EIG00076: 1.4525658 1.4642893 1.4642893 1.5429641 1.6152918 :EIG00081: 1.6230972 1.7366921 1.7366921 1.7556776 1.8074517 :EIG00086: 1.8138963 1.8138963 1.8223919 1.8752960 1.9961099 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201871 0.241878 2.00000000 :BAN00039: 39 0.217133 0.298173 2.00000000 :BAN00040: 40 0.235991 0.298173 2.00000000 :BAN00041: 41 0.268686 0.328173 2.00000000 :BAN00042: 42 0.300845 0.359558 2.00000000 :BAN00043: 43 0.307098 0.400037 2.00000000 :BAN00044: 44 0.307098 0.401040 2.00000000 :BAN00045: 45 0.360005 0.424573 1.93139486 :BAN00046: 46 0.361183 0.424573 1.90203200 :BAN00047: 47 0.382237 0.522995 0.08641583 :BAN00048: 48 0.382237 0.535464 0.08015731 :BAN00049: 49 0.468306 0.626992 0.00000000 :BAN00050: 50 0.468306 0.626992 0.00000000 :BAN00051: 51 0.662008 0.781918 0.00000000 :BAN00052: 52 0.678190 0.807690 0.00000000 :BAN00053: 53 0.712808 0.835828 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50566 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044190 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4350 6.1792 0.0270 2.1235 4.3115 0.0000 1.3011 1.2572 1.1664 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1858 0.3714 0.2164 6.1054 0.3424 0.0208 0.2584 :VZZ001: EFG INSIDE SPHERE 1 = 0.051930 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.821169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.614010.0158 0.0104 0.5476 1.0664 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5228 9.9589 -2.0974 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1990 1.6022 0.2185 0.0569 0.3285 0.0100 0.3413 :VZZ002: EFG INSIDE SPHERE 2 = -2.761169 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538576 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1408 0.1553 0.1153 0.1454 0.1692 0.0109 0.1202 :VZZ003: EFG INSIDE SPHERE 3 = -1.769448 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496836 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0852 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1762 5.3889 0.0556 0.0098 0.1724 0.0026 0.1460 :VZZ004: EFG INSIDE SPHERE 4 = 1.614661 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.044514731 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372771464 Ry :2S 001: 2S -59.296644535 Ry :2PP001: 2P* -50.998878374 Ry :2P 001: 2P -50.081454303 Ry :3S 001: 3S -5.967257981 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 598.006 0.000 0.000 -598.006 :1S 002: 1S -860.200877647 Ry :2S 002: 2S -108.334052578 Ry :2PP002: 2P* -96.690501217 Ry :2P 002: 2P -94.003230568 Ry :3S 002: 3S -13.091380843 Ry :3PP002: 3P* -9.180352466 Ry :3P 002: 3P -8.811312974 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.129 0.000 0.000 145.129 :1S 003: 1S -1169.979259204 Ry :2S 003: 2S -157.590065170 Ry :2PP003: 2P* -143.328302732 Ry :2P 003: 2P -138.300295160 Ry :3S 003: 3S -23.588762256 Ry :3PP003: 3P* -18.409983879 Ry :3P 003: 3P -17.639215736 Ry :3DD003: 3D* -8.552388738 Ry :3D 003: 3D -8.417892887 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733389811 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946034 0.000000 14883.080048 14889.026082 :RTO002: 2 38.929217 0.000000 34991.546337 35030.475553 :RTO003: 3 135.808628 0.000000 59854.015192 59989.823820 :RTO004: 4 23.399046 0.000000 439.210902 462.609948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1983867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433000 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8203605 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5384134 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1831671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186570 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0167085 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018297 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002910 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001412 :DIS : CHARGE DISTANCE ( 0.0167085 for atom 1 spin 1) 0.0047426 :BIG check (qbig,qrms,qtot) 0.557D-02 0.594D-02 0.474D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14794 DISTAN 0.0017441 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0047192 :REDuction and DMIX in Broyd: 1.0882 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0024 Expected 0.0030 Next 0.0043 All 1.0024 :INFO : Bounds 0.100D+00 0.200D+00 0.234D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.214 RED 1.002 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.427D-02 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.284D-02 ANGLE= 152.8 DEGREES :DIRB : |BROYD|= 0.431D-03 |PRATT|= 0.200D-01 ANGLE= 147.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1831394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550663 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186658 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.714730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.763 0.000 0.000 177.763 partial forces :FOR003: 3.ATOM 1.925 0.000 0.000 1.925 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.763 partial forces :FCA003: 3.ATOM 0.000 0.000 1.925 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.763000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.925000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE822:822. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40678E+00 :EFG001: EFG = 1.24861 *10**21 V / m**2 V20 TOT/SRF= 1.08133 -0.03162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62430 0.00000 0.00000 -0.62430 0.00000 0.00000 0.00000 -0.62430 0.00000 0.00000 -0.62430 0.00000 0.00000 0.00000 1.24861 0.00000 0.00000 1.24861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.68236 *10**21 V / m**2 V20 TOT/SRF= -2.32299 -0.02233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34118 0.00000 0.00000 1.34118 0.00000 0.00000 0.00000 1.34118 0.00000 0.00000 1.34118 0.00000 0.00000 0.00000 -2.68236 0.00000 0.00000 -2.68236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10445E+00 :EFG003: EFG = -1.70777 *10**21 V / m**2 V20 TOT/SRF= -1.47898 -0.02114 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85389 0.00000 0.00000 0.85389 0.00000 0.00000 0.00000 0.85389 0.00000 0.00000 0.85389 0.00000 0.00000 0.00000 -1.70777 0.00000 0.00000 -1.70777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.69352 *10**21 V / m**2 V20 TOT/SRF= 1.46663 0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84676 0.00000 0.00000 -0.84676 0.00000 0.00000 0.00000 -0.84676 0.00000 0.00000 -0.84676 0.00000 0.00000 0.00000 1.69352 0.00000 0.00000 1.69352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.001 0.000 0.000 776.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.180 0.000 0.000 -143.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4088112E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4088112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3470093E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636114E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636114E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170593E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170593E-01 :DEN : DENSITY INTEGRALS = -11403.817634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44997 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21261 -0.44997 -0.76264 v5,v5c,v5x -0.36606 0.32798 -0.69404 :VZERY:v0,v0c,v0x -0.70552 0.00000 -0.70552 v5,v5c,v5x -0.70552 0.00000 -0.70552 :VZERX:v0,v0c,v0x 0.19299 0.78473 -0.59175 v5,v5c,v5x 0.19299 0.78473 -0.59175 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4780128 -3.4780128 -3.4732845 -3.4732845 -3.4707952 :EIG00006: -3.4697774 -2.0984740 -2.0984071 -2.0975508 -2.0975223 :EIG00011: -2.0975071 -2.0975071 -2.0974536 -2.0974536 -2.0962897 :EIG00016: -2.0962822 -2.0871573 -2.0825570 -1.3187812 -1.2843909 :EIG00021: -0.7667725 -0.7667725 -0.7627362 -0.7590281 -0.7590281 :EIG00026: -0.7489165 -0.4059113 -0.3168032 0.0157814 0.0183121 :EIG00031: 0.0183121 0.0391984 0.1087044 0.1087044 0.1361754 :EIG00036: 0.1781668 0.2089564 0.2089564 0.2566688 0.2785563 :EIG00041: 0.2785563 0.3577374 0.3942965 0.4000787 0.4244083 :EIG00046: 0.4244083 0.4443231 0.5198578 0.6269963 0.6269963 :EIG00051: 0.6774954 0.6781893 0.7128073 0.7251841 0.8583063 :EIG00056: 0.8864805 0.9142540 0.9265999 0.9318809 0.9536954 :EIG00061: 0.9536954 0.9553805 0.9752186 0.9752186 1.0670494 :EIG00066: 1.0670494 1.0899920 1.1746395 1.2650592 1.2650592 :EIG00071: 1.2710585 1.3248769 1.4009182 1.4471626 1.4525657 :EIG00076: 1.4525657 1.4642913 1.4642913 1.5429614 1.6152926 :EIG00081: 1.6230968 1.7366919 1.7366919 1.7556814 1.8074518 :EIG00086: 1.8138978 1.8138978 1.8223925 1.8752941 1.9961118 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201875 0.241882 2.00000000 :BAN00039: 39 0.217136 0.298174 2.00000000 :BAN00040: 40 0.235996 0.298174 2.00000000 :BAN00041: 41 0.268688 0.328187 2.00000000 :BAN00042: 42 0.300852 0.359560 2.00000000 :BAN00043: 43 0.307104 0.400058 2.00000000 :BAN00044: 44 0.307104 0.401043 2.00000000 :BAN00045: 45 0.360012 0.424578 1.93140174 :BAN00046: 46 0.361190 0.424578 1.90203529 :BAN00047: 47 0.382244 0.523001 0.08641291 :BAN00048: 48 0.382244 0.535470 0.08015007 :BAN00049: 49 0.468320 0.626996 0.00000000 :BAN00050: 50 0.468320 0.626996 0.00000000 :BAN00051: 51 0.662008 0.781919 0.00000000 :BAN00052: 52 0.678189 0.807690 0.00000000 :BAN00053: 53 0.712807 0.835830 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90721 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50567 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4351 6.1791 0.0270 2.1235 4.3115 0.0000 1.3012 1.2572 1.1664 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4346 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1858 0.3714 0.2164 6.1053 0.3424 0.0208 0.2584 :VZZ001: EFG INSIDE SPHERE 1 = 0.045190 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.821188 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.614010.0158 0.0104 0.5476 1.0664 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5227 9.9589 -2.0974 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1990 1.6022 0.2185 0.0569 0.3285 0.0100 0.3414 :VZZ002: EFG INSIDE SPHERE 2 = -2.761518 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538579 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1408 0.1553 0.1153 0.1454 0.1692 0.0109 0.1202 :VZZ003: EFG INSIDE SPHERE 3 = -1.769368 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496837 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0852 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1763 5.3889 0.0556 0.0098 0.1723 0.0026 0.1460 :VZZ004: EFG INSIDE SPHERE 4 = 1.614633 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.044018993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372739502 Ry :2S 001: 2S -59.296612674 Ry :2PP001: 2P* -50.998846227 Ry :2P 001: 2P -50.081422186 Ry :3S 001: 3S -5.967240510 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 598.134 0.000 0.000 -598.134 :1S 002: 1S -860.200872231 Ry :2S 002: 2S -108.334047570 Ry :2PP002: 2P* -96.690496161 Ry :2P 002: 2P -94.003225519 Ry :3S 002: 3S -13.091376578 Ry :3PP002: 3P* -9.180348246 Ry :3P 002: 3P -8.811308785 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.100 0.000 0.000 145.100 :1S 003: 1S -1169.979256455 Ry :2S 003: 2S -157.590062474 Ry :2PP003: 2P* -143.328300028 Ry :2P 003: 2P -138.300292458 Ry :3S 003: 3S -23.588759625 Ry :3PP003: 3P* -18.409981249 Ry :3P 003: 3P -17.639213109 Ry :3DD003: 3D* -8.552386114 Ry :3D 003: 3D -8.417890264 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733387182 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946069 0.000000 14883.079737 14889.025806 :RTO002: 2 38.929178 0.000000 34991.546297 35030.475475 :RTO003: 3 135.808629 0.000000 59854.015185 59989.823814 :RTO004: 4 23.399029 0.000000 439.210903 462.609932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1984989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8203795 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5384161 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1831394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550663 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186658 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0168295 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018433 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002930 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001423 :DIS : CHARGE DISTANCE ( 0.0168295 for atom 1 spin 1) 0.0047770 :BIG check (qbig,qrms,qtot) 0.561D-02 0.599D-02 0.478D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14792 DISTAN 0.0017518 :CHARG: CLM CHARGE TOTAL 5.64560 DISTAN 0.0047514 :REDuction and DMIX in Broyd: 1.0881 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0056 Expected 0.0043 Next 0.0034 All 1.0068 :INFO : Bounds 0.994D-01 0.200D+00 0.296D+02 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 4.320 RED 1.006 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.994D-01 0.338D-02 :DIRP : |BROYD|= 0.711D-03 |PRATT|= 0.291D-02 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.261D-02 |PRATT|= 0.200D-01 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1832436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186261 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.714716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.867 0.000 0.000 177.867 partial forces :FOR003: 3.ATOM 1.920 0.000 0.000 1.920 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.867 partial forces :FCA003: 3.ATOM 0.000 0.000 1.920 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.867000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.920000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE823:823. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40682E+00 :EFG001: EFG = 1.22936 *10**21 V / m**2 V20 TOT/SRF= 1.06466 -0.03168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61468 0.00000 0.00000 -0.61468 0.00000 0.00000 0.00000 -0.61468 0.00000 0.00000 -0.61468 0.00000 0.00000 0.00000 1.22936 0.00000 0.00000 1.22936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.68264 *10**21 V / m**2 V20 TOT/SRF= -2.32323 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34132 0.00000 0.00000 1.34132 0.00000 0.00000 0.00000 1.34132 0.00000 0.00000 1.34132 0.00000 0.00000 0.00000 -2.68264 0.00000 0.00000 -2.68264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.71078 *10**21 V / m**2 V20 TOT/SRF= -1.48158 -0.02116 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85539 0.00000 0.00000 0.85539 0.00000 0.00000 0.00000 0.85539 0.00000 0.00000 0.85539 0.00000 0.00000 0.00000 -1.71078 0.00000 0.00000 -1.71078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.69341 *10**21 V / m**2 V20 TOT/SRF= 1.46654 0.05143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84671 0.00000 0.00000 -0.84671 0.00000 0.00000 0.00000 -0.84671 0.00000 0.00000 -0.84671 0.00000 0.00000 0.00000 1.69341 0.00000 0.00000 1.69341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.559 0.000 0.000 775.559 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.313 0.000 0.000 -143.313 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4086437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4086437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3469431E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3469431E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636197E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636197E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170603E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170603E-01 :DEN : DENSITY INTEGRALS = -11403.811949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.44999 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21265 -0.44999 -0.76265 v5,v5c,v5x -0.36607 0.32798 -0.69404 :VZERY:v0,v0c,v0x -0.70553 0.00000 -0.70553 v5,v5c,v5x -0.70553 0.00000 -0.70553 :VZERX:v0,v0c,v0x 0.19299 0.78473 -0.59174 v5,v5c,v5x 0.19299 0.78473 -0.59174 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4781143 -3.4781143 -3.4733865 -3.4733865 -3.4708033 :EIG00006: -3.4697855 -2.0984875 -2.0984205 -2.0975644 -2.0975359 :EIG00011: -2.0975205 -2.0975205 -2.0974669 -2.0974669 -2.0963028 :EIG00016: -2.0962953 -2.0871648 -2.0825645 -1.3187899 -1.2843997 :EIG00021: -0.7667814 -0.7667814 -0.7627400 -0.7590370 -0.7590370 :EIG00026: -0.7489203 -0.4059086 -0.3168052 0.0157714 0.0183036 :EIG00031: 0.0183036 0.0391891 0.1086957 0.1086957 0.1361689 :EIG00036: 0.1781321 0.2089418 0.2089418 0.2565936 0.2785472 :EIG00041: 0.2785472 0.3577279 0.3942839 0.3999858 0.4243851 :EIG00046: 0.4243851 0.4442222 0.5198431 0.6269764 0.6269764 :EIG00051: 0.6774910 0.6781888 0.7128102 0.7251504 0.8583009 :EIG00056: 0.8864715 0.9142462 0.9265919 0.9318805 0.9536899 :EIG00061: 0.9536899 0.9553769 0.9752177 0.9752177 1.0670422 :EIG00066: 1.0670422 1.0899964 1.1746323 1.2650515 1.2650515 :EIG00071: 1.2710513 1.3248705 1.4009045 1.4471690 1.4525637 :EIG00076: 1.4525637 1.4642834 1.4642834 1.5429687 1.6152886 :EIG00081: 1.6230985 1.7366916 1.7366916 1.7556673 1.8074496 :EIG00086: 1.8138913 1.8138913 1.8223909 1.8752993 1.9961038 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201855 0.241865 2.00000000 :BAN00039: 39 0.217119 0.298169 2.00000000 :BAN00040: 40 0.235973 0.298169 2.00000000 :BAN00041: 41 0.268674 0.328127 2.00000000 :BAN00042: 42 0.300819 0.359548 2.00000000 :BAN00043: 43 0.307077 0.399966 2.00000000 :BAN00044: 44 0.307077 0.401031 2.00000000 :BAN00045: 45 0.359979 0.424555 1.93138089 :BAN00046: 46 0.361158 0.424555 1.90203217 :BAN00047: 47 0.382209 0.522975 0.08642578 :BAN00048: 48 0.382209 0.535444 0.08017857 :BAN00049: 49 0.468259 0.626976 0.00000000 :BAN00050: 50 0.468259 0.626976 0.00000000 :BAN00051: 51 0.662008 0.781911 0.00000000 :BAN00052: 52 0.678189 0.807688 0.00000000 :BAN00053: 53 0.712810 0.835819 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90717 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50562 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4350 6.1795 0.0270 2.1235 4.3115 0.0000 1.3010 1.2575 1.1667 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4347 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1858 0.3714 0.2164 6.1056 0.3423 0.0208 0.2584 :VZZ001: EFG INSIDE SPHERE 1 = 0.073279 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.821106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.613910.0158 0.0104 0.5476 1.0663 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5228 9.9589 -2.0974 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1990 1.6021 0.2184 0.0569 0.3285 0.0100 0.3413 :VZZ002: EFG INSIDE SPHERE 2 = -2.759556 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538563 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1408 0.1553 0.1153 0.1454 0.1692 0.0109 0.1202 :VZZ003: EFG INSIDE SPHERE 3 = -1.769724 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496832 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0852 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1762 5.3889 0.0556 0.0098 0.1723 0.0026 0.1459 :VZZ004: EFG INSIDE SPHERE 4 = 1.614820 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.046051583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.372851791 Ry :2S 001: 2S -59.296735333 Ry :2PP001: 2P* -50.998968552 Ry :2P 001: 2P -50.081544524 Ry :3S 001: 3S -5.967315972 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.949 0.000 0.000 -597.949 :1S 002: 1S -860.200885605 Ry :2S 002: 2S -108.334060078 Ry :2PP002: 2P* -96.690508676 Ry :2P 002: 2P -94.003238032 Ry :3S 002: 3S -13.091390669 Ry :3PP002: 3P* -9.180362263 Ry :3P 002: 3P -8.811322796 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.228 0.000 0.000 145.228 :1S 003: 1S -1169.979265433 Ry :2S 003: 2S -157.590071278 Ry :2PP003: 2P* -143.328308857 Ry :2P 003: 2P -138.300301283 Ry :3S 003: 3S -23.588768197 Ry :3PP003: 3P* -18.409989819 Ry :3P 003: 3P -17.639221670 Ry :3DD003: 3D* -8.552394668 Ry :3D 003: 3D -8.417898815 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733396170 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945946 0.000000 14883.080747 14889.026693 :RTO002: 2 38.929358 0.000000 34991.546299 35030.475658 :RTO003: 3 135.808566 0.000000 59854.015211 59989.823776 :RTO004: 4 23.399042 0.000000 439.210902 462.609945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1980208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8202971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5384009 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968318 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1832436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186261 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0163157 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017938 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002812 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001372 :DIS : CHARGE DISTANCE ( 0.0163157 for atom 1 spin 1) 0.0046320 :BIG check (qbig,qrms,qtot) 0.544D-02 0.580D-02 0.463D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14800 DISTAN 0.0017039 :CHARG: CLM CHARGE TOTAL 5.64561 DISTAN 0.0046066 :REDuction and DMIX in Broyd: 1.0885 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9711 Expected 0.0034 Next 0.0055 All 0.9696 :INFO : Bounds 0.103D+00 0.200D+00 0.182D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.410 RED 0.971 PRED 0.003 NEXT 0.006 :INFO : DMIXM and Projections 0.103D+00 0.551D-02 :DIRP : |BROYD|= 0.157D-02 |PRATT|= 0.298D-02 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.561D-02 |PRATT|= 0.200D-01 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1834260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8185630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380463 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.714773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.610 0.000 0.000 177.610 partial forces :FOR003: 3.ATOM 1.915 0.000 0.000 1.915 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.610 partial forces :FCA003: 3.ATOM 0.000 0.000 1.915 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.610000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.915000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE824:824. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40688E+00 :EFG001: EFG = 1.19936 *10**21 V / m**2 V20 TOT/SRF= 1.03867 -0.03178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59968 0.00000 0.00000 -0.59968 0.00000 0.00000 0.00000 -0.59968 0.00000 0.00000 -0.59968 0.00000 0.00000 0.00000 1.19936 0.00000 0.00000 1.19936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.68325 *10**21 V / m**2 V20 TOT/SRF= -2.32376 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34162 0.00000 0.00000 1.34162 0.00000 0.00000 0.00000 1.34162 0.00000 0.00000 1.34162 0.00000 0.00000 0.00000 -2.68325 0.00000 0.00000 -2.68325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.71788 *10**21 V / m**2 V20 TOT/SRF= -1.48772 -0.02122 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.85894 0.00000 0.00000 0.85894 0.00000 0.00000 0.00000 0.85894 0.00000 0.00000 0.85894 0.00000 0.00000 0.00000 -1.71788 0.00000 0.00000 -1.71788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.69329 *10**21 V / m**2 V20 TOT/SRF= 1.46644 0.05144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84665 0.00000 0.00000 -0.84665 0.00000 0.00000 0.00000 -0.84665 0.00000 0.00000 -0.84665 0.00000 0.00000 0.00000 1.69329 0.00000 0.00000 1.69329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.050 0.000 0.000 775.050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.435 0.000 0.000 -143.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4083011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4083011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3468328E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3468328E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636363E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636363E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170620E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170620E-01 :DEN : DENSITY INTEGRALS = -11403.802435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45004 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21271 -0.45004 -0.76267 v5,v5c,v5x -0.36608 0.32796 -0.69404 :VZERY:v0,v0c,v0x -0.70553 0.00000 -0.70553 v5,v5c,v5x -0.70553 0.00000 -0.70553 :VZERX:v0,v0c,v0x 0.19299 0.78472 -0.59174 v5,v5c,v5x 0.19299 0.78472 -0.59174 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4783005 -3.4783005 -3.4735735 -3.4735735 -3.4708262 :EIG00006: -3.4698085 -2.0985014 -2.0984345 -2.0975788 -2.0975503 :EIG00011: -2.0975338 -2.0975338 -2.0974803 -2.0974803 -2.0963156 :EIG00016: -2.0963081 -2.0871782 -2.0825779 -1.3188073 -1.2844176 :EIG00021: -0.7667972 -0.7667972 -0.7627468 -0.7590528 -0.7590528 :EIG00026: -0.7489272 -0.4059026 -0.3168063 0.0157521 0.0182868 :EIG00031: 0.0182868 0.0391708 0.1086783 0.1086783 0.1361574 :EIG00036: 0.1780692 0.2089122 0.2089122 0.2564546 0.2785290 :EIG00041: 0.2785290 0.3577059 0.3942581 0.3998167 0.4243390 :EIG00046: 0.4243390 0.4440372 0.5198176 0.6269396 0.6269396 :EIG00051: 0.6774823 0.6781878 0.7128156 0.7250887 0.8582908 :EIG00056: 0.8864559 0.9142338 0.9265783 0.9318777 0.9536800 :EIG00061: 0.9536800 0.9553702 0.9752159 0.9752159 1.0670296 :EIG00066: 1.0670296 1.0900031 1.1746199 1.2650387 1.2650387 :EIG00071: 1.2710402 1.3248590 1.4008791 1.4471804 1.4525583 :EIG00076: 1.4525583 1.4642694 1.4642694 1.5429801 1.6152812 :EIG00081: 1.6231011 1.7366903 1.7366903 1.7556415 1.8074445 :EIG00086: 1.8138804 1.8138804 1.8223883 1.8753059 1.9960890 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201820 0.241835 2.00000000 :BAN00039: 39 0.217085 0.298161 2.00000000 :BAN00040: 40 0.235930 0.298161 2.00000000 :BAN00041: 41 0.268647 0.328015 2.00000000 :BAN00042: 42 0.300755 0.359520 2.00000000 :BAN00043: 43 0.307023 0.399797 2.00000000 :BAN00044: 44 0.307023 0.401006 2.00000000 :BAN00045: 45 0.359916 0.424509 1.93133480 :BAN00046: 46 0.361097 0.424509 1.90201056 :BAN00047: 47 0.382139 0.522928 0.08642961 :BAN00048: 48 0.382139 0.535398 0.08020705 :BAN00049: 49 0.468144 0.626940 0.00000000 :BAN00050: 50 0.468144 0.626940 0.00000000 :BAN00051: 51 0.662007 0.781894 0.00000000 :BAN00052: 52 0.678188 0.807684 0.00000000 :BAN00053: 53 0.712816 0.835798 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90710 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50554 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4350 6.1802 0.0270 2.1235 4.3115 0.0000 1.3008 1.2581 1.1672 2.4541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4348 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1858 0.3713 0.2163 6.1064 0.3422 0.0208 0.2583 :VZZ001: EFG INSIDE SPHERE 1 = 0.121357 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.820935 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.613810.0158 0.0104 0.5475 1.0663 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3332 0.0118 -0.5228 9.9589 -2.0974 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1990 1.6020 0.2184 0.0569 0.3284 0.0100 0.3412 :VZZ002: EFG INSIDE SPHERE 2 = -2.755534 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538538 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1407 0.1553 0.1153 0.1453 0.1691 0.0109 0.1202 :VZZ003: EFG INSIDE SPHERE 3 = -1.770443 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496825 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0162 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0852 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1762 5.3889 0.0556 0.0098 0.1723 0.0026 0.1459 :VZZ004: EFG INSIDE SPHERE 4 = 1.615167 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.049642968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.373036217 Ry :2S 001: 2S -59.296948430 Ry :2PP001: 2P* -50.999179614 Ry :2P 001: 2P -50.081755735 Ry :3S 001: 3S -5.967456915 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.818 0.000 0.000 -597.818 :1S 002: 1S -860.200895489 Ry :2S 002: 2S -108.334069182 Ry :2PP002: 2P* -96.690517673 Ry :2P 002: 2P -94.003247043 Ry :3S 002: 3S -13.091404912 Ry :3PP002: 3P* -9.180376476 Ry :3P 002: 3P -8.811337072 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.351 0.000 0.000 145.351 :1S 003: 1S -1169.979281471 Ry :2S 003: 2S -157.590086955 Ry :2PP003: 2P* -143.328324591 Ry :2P 003: 2P -138.300317007 Ry :3S 003: 3S -23.588783297 Ry :3PP003: 3P* -18.410004919 Ry :3P 003: 3P -17.639236751 Ry :3DD003: 3D* -8.552409748 Ry :3D 003: 3D -8.417913888 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733416656 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945760 0.000000 14883.082304 14889.028064 :RTO002: 2 38.929563 0.000000 34991.546201 35030.475764 :RTO003: 3 135.808475 0.000000 59854.015255 59989.823730 :RTO004: 4 23.399046 0.000000 439.210903 462.609949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1971175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8201261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5383752 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1834260 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8185630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380463 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0153469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002607 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001323 :DIS : CHARGE DISTANCE ( 0.0153469 for atom 1 spin 1) 0.0043566 :BIG check (qbig,qrms,qtot) 0.512D-02 0.546D-02 0.436D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14816 DISTAN 0.0016048 :CHARG: CLM CHARGE TOTAL 5.64562 DISTAN 0.0043309 :REDuction and DMIX in Broyd: 1.0891 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9410 Expected 0.0055 Next 0.0100 All 0.9402 :INFO : Bounds 0.109D+00 0.200D+00 0.100D+02 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.754 RED 0.941 PRED 0.006 NEXT 0.010 :INFO : DMIXM and Projections 0.109D+00 0.997D-02 :DIRP : |BROYD|= 0.357D-02 |PRATT|= 0.322D-02 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.118D-01 |PRATT|= 0.201D-01 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1838188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8184259 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380421 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.714891 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.232 0.000 0.000 177.232 partial forces :FOR003: 3.ATOM 1.916 0.000 0.000 1.916 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.232 partial forces :FCA003: 3.ATOM 0.000 0.000 1.916 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.232000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.916000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE825:825. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40699E+00 :EFG001: EFG = 1.13788 *10**21 V / m**2 V20 TOT/SRF= 0.98544 -0.03200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.56894 0.00000 0.00000 -0.56894 0.00000 0.00000 0.00000 -0.56894 0.00000 0.00000 -0.56894 0.00000 0.00000 0.00000 1.13788 0.00000 0.00000 1.13788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.68480 *10**21 V / m**2 V20 TOT/SRF= -2.32511 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34240 0.00000 0.00000 1.34240 0.00000 0.00000 0.00000 1.34240 0.00000 0.00000 1.34240 0.00000 0.00000 0.00000 -2.68480 0.00000 0.00000 -2.68480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.73252 *10**21 V / m**2 V20 TOT/SRF= -1.50041 -0.02132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.86626 0.00000 0.00000 0.86626 0.00000 0.00000 0.00000 0.86626 0.00000 0.00000 0.86626 0.00000 0.00000 0.00000 -1.73252 0.00000 0.00000 -1.73252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.69293 *10**21 V / m**2 V20 TOT/SRF= 1.46612 0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84647 0.00000 0.00000 -0.84647 0.00000 0.00000 0.00000 -0.84647 0.00000 0.00000 -0.84647 0.00000 0.00000 0.00000 1.69293 0.00000 0.00000 1.69293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 774.246 0.000 0.000 774.246 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.809 0.000 0.000 -143.809 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4075873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4075873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3466104E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3466104E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636683E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636683E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170655E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170655E-01 :DEN : DENSITY INTEGRALS = -11403.782565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45014 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21286 -0.45014 -0.76272 v5,v5c,v5x -0.36610 0.32795 -0.69405 :VZERY:v0,v0c,v0x -0.70554 0.00000 -0.70554 v5,v5c,v5x -0.70554 0.00000 -0.70554 :VZERX:v0,v0c,v0x 0.19299 0.78471 -0.59172 v5,v5c,v5x 0.19299 0.78471 -0.59172 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4810 E(BOTTOM)= -3.517 E(TOP)= -3.445 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4786939 -3.4786939 -3.4739687 -3.4739687 -3.4708796 :EIG00006: -3.4698621 -2.0985369 -2.0984700 -2.0976153 -2.0975868 :EIG00011: -2.0975675 -2.0975675 -2.0975139 -2.0975139 -2.0963479 :EIG00016: -2.0963404 -2.0872025 -2.0826021 -1.3188371 -1.2844480 :EIG00021: -0.7668264 -0.7668264 -0.7627578 -0.7590823 -0.7590823 :EIG00026: -0.7489382 -0.4058952 -0.3168131 0.0157174 0.0182584 :EIG00031: 0.0182584 0.0391390 0.1086486 0.1086486 0.1361303 :EIG00036: 0.1779344 0.2088447 0.2088447 0.2561590 0.2784854 :EIG00041: 0.2784854 0.3576545 0.3942007 0.3994587 0.4242376 :EIG00046: 0.4242376 0.4436459 0.5197636 0.6268590 0.6268590 :EIG00051: 0.6774637 0.6781848 0.7128262 0.7249564 0.8582714 :EIG00056: 0.8864267 0.9142098 0.9265526 0.9318695 0.9536584 :EIG00061: 0.9536584 0.9553586 0.9752126 0.9752126 1.0670040 :EIG00066: 1.0670040 1.0900163 1.1745948 1.2650125 1.2650125 :EIG00071: 1.2710160 1.3248369 1.4008229 1.4472005 1.4525451 :EIG00076: 1.4525451 1.4642413 1.4642413 1.5430002 1.6152648 :EIG00081: 1.6231070 1.7366872 1.7366872 1.7555902 1.8074345 :EIG00086: 1.8138569 1.8138569 1.8223834 1.8753182 1.9960597 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201743 0.241769 2.00000000 :BAN00039: 39 0.217009 0.298138 2.00000000 :BAN00040: 40 0.235836 0.298138 2.00000000 :BAN00041: 41 0.268584 0.327776 2.00000000 :BAN00042: 42 0.300614 0.359457 2.00000000 :BAN00043: 43 0.306905 0.399439 2.00000000 :BAN00044: 44 0.306905 0.400950 2.00000000 :BAN00045: 45 0.359782 0.424408 1.93126723 :BAN00046: 46 0.360965 0.424408 1.90199665 :BAN00047: 47 0.381987 0.522827 0.08645442 :BAN00048: 48 0.381987 0.535299 0.08028171 :BAN00049: 49 0.467899 0.626859 0.00000000 :BAN00050: 50 0.467899 0.626859 0.00000000 :BAN00051: 51 0.662007 0.781859 0.00000000 :BAN00052: 52 0.678185 0.807674 0.00000000 :BAN00053: 53 0.712826 0.835754 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90694 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50536 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4349 6.1817 0.0270 2.1235 4.3114 0.0000 1.3003 1.2594 1.1682 2.4538 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4351 0.0738 -0.3629 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1857 0.3712 0.2163 6.1079 0.3421 0.0208 0.2582 :VZZ001: EFG INSIDE SPHERE 1 = 0.221575 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.820578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.613510.0158 0.0104 0.5474 1.0661 0.0000 2.0027 2.0053 2.0035 4.0043 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0118 -0.5229 9.9589 -2.0975 0.0003 -2.0077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1989 1.6017 0.2183 0.0568 0.3283 0.0100 0.3411 :VZZ002: EFG INSIDE SPHERE 2 = -2.746717 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538479 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1501 0.0118 1.8088 3.6121 0.0000 0.0188 0.0262 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8486 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1407 0.1553 0.1152 0.1453 0.1690 0.0109 0.1201 :VZZ003: EFG INSIDE SPHERE 3 = -1.771834 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496808 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1760 5.3889 0.0556 0.0098 0.1721 0.0026 0.1458 :VZZ004: EFG INSIDE SPHERE 4 = 1.615951 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.057295789 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.373412206 Ry :2S 001: 2S -59.297390749 Ry :2PP001: 2P* -50.999616801 Ry :2P 001: 2P -50.082193314 Ry :3S 001: 3S -5.967756001 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.702 0.000 0.000 -597.702 :1S 002: 1S -860.200922978 Ry :2S 002: 2S -108.334094230 Ry :2PP002: 2P* -96.690542597 Ry :2P 002: 2P -94.003271983 Ry :3S 002: 3S -13.091440722 Ry :3PP002: 3P* -9.180412219 Ry :3P 002: 3P -8.811372952 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.691 0.000 0.000 145.691 :1S 003: 1S -1169.979309416 Ry :2S 003: 2S -157.590114450 Ry :2PP003: 2P* -143.328352152 Ry :2P 003: 2P -138.300344557 Ry :3S 003: 3S -23.588810166 Ry :3PP003: 3P* -18.410031784 Ry :3P 003: 3P -17.639263592 Ry :3DD003: 3D* -8.552436574 Ry :3D 003: 3D -8.417940705 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733453540 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945394 0.000000 14883.085367 14889.030761 :RTO002: 2 38.930075 0.000000 34991.546009 35030.476084 :RTO003: 3 135.808237 0.000000 59854.015315 59989.823552 :RTO004: 4 23.399051 0.000000 439.210907 462.609958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1952060 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8197693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5383163 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1838188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8184259 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380421 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0133170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001198 :DIS : CHARGE DISTANCE ( 0.0133170 for atom 1 spin 1) 0.0037790 :BIG check (qbig,qrms,qtot) 0.444D-02 0.474D-02 0.378D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14849 DISTAN 0.0013962 :CHARG: CLM CHARGE TOTAL 5.64565 DISTAN 0.0037534 :REDuction and DMIX in Broyd: 1.0906 0.2000 :INFO : Dynamic rescale 0.542D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8683 Expected 0.0100 Next 0.0400 All 0.8668 :INFO : Bounds 0.126D+00 0.200D+00 0.250D+01 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 5.416 RED 0.868 PRED 0.010 NEXT 0.040 :INFO : DMIXM and Projections 0.126D+00 0.400D-01 :DIRP : |BROYD|= 0.263D-01 |PRATT|= 0.368D-02 ANGLE= 21.8 DEGREES :DIRB : |BROYD|= 0.778D-01 |PRATT|= 0.201D-01 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1863790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175336 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380019 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.715141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.544 0.000 0.000 176.544 partial forces :FOR003: 3.ATOM 1.882 0.000 0.000 1.882 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.544 partial forces :FCA003: 3.ATOM 0.000 0.000 1.882 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.882000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE826:826. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.74600 *10**21 V / m**2 V20 TOT/SRF= 0.64605 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37300 0.00000 0.00000 -0.37300 0.00000 0.00000 0.00000 -0.37300 0.00000 0.00000 -0.37300 0.00000 0.00000 0.00000 0.74600 0.00000 0.00000 0.74600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.69883 *10**21 V / m**2 V20 TOT/SRF= -2.33725 -0.02240 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34941 0.00000 0.00000 1.34941 0.00000 0.00000 0.00000 1.34941 0.00000 0.00000 1.34941 0.00000 0.00000 0.00000 -2.69883 0.00000 0.00000 -2.69883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10425E+00 :EFG003: EFG = -1.82496 *10**21 V / m**2 V20 TOT/SRF= -1.58047 -0.02202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91248 0.00000 0.00000 0.91248 0.00000 0.00000 0.00000 0.91248 0.00000 0.00000 0.91248 0.00000 0.00000 0.00000 -1.82496 0.00000 0.00000 -1.82496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54412E+00 :EFG004: EFG = 1.68994 *10**21 V / m**2 V20 TOT/SRF= 1.46353 0.05160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84497 0.00000 0.00000 -0.84497 0.00000 0.00000 0.00000 -0.84497 0.00000 0.00000 -0.84497 0.00000 0.00000 0.00000 1.68994 0.00000 0.00000 1.68994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 769.680 0.000 0.000 769.680 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 145.297 0.000 0.000 -145.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638728E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638728E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170868E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170868E-01 :DEN : DENSITY INTEGRALS = -11403.653119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45077 0.32781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21379 -0.45077 -0.76302 v5,v5c,v5x -0.36625 0.32781 -0.69407 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78463 -0.59164 v5,v5c,v5x 0.19299 0.78463 -0.59164 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4812245 -3.4812245 -3.4765085 -3.4765085 -3.4712214 :EIG00006: -3.4702044 -2.0987633 -2.0986966 -2.0978482 -2.0978196 :EIG00011: -2.0977785 -2.0977785 -2.0977249 -2.0977249 -2.0965485 :EIG00016: -2.0965411 -2.0873782 -2.0827770 -1.3190437 -1.2846592 :EIG00021: -0.7670342 -0.7670342 -0.7628442 -0.7592910 -0.7592910 :EIG00026: -0.7490249 -0.4058307 -0.3168495 0.0154803 0.0180598 :EIG00031: 0.0180598 0.0389191 0.1084424 0.1084424 0.1359688 :EIG00036: 0.1770748 0.2084176 0.2084176 0.2542639 0.2782147 :EIG00041: 0.2782147 0.3573294 0.3938366 0.3971585 0.4235937 :EIG00046: 0.4235937 0.4411319 0.5194221 0.6263534 0.6263534 :EIG00051: 0.6773450 0.6781707 0.7128922 0.7241360 0.8581452 :EIG00056: 0.8862240 0.9140533 0.9263732 0.9318290 0.9535228 :EIG00061: 0.9535228 0.9552844 0.9751863 0.9751863 1.0668424 :EIG00066: 1.0668424 1.0901004 1.1744559 1.2648496 1.2648496 :EIG00071: 1.2708957 1.3246977 1.4005712 1.4473376 1.4525183 :EIG00076: 1.4525183 1.4640818 1.4640818 1.5431795 1.6151698 :EIG00081: 1.6231611 1.7366908 1.7366908 1.7553520 1.8073724 :EIG00086: 1.8137439 1.8137439 1.8223478 1.8754075 1.9959238 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201257 0.241364 2.00000000 :BAN00039: 39 0.216528 0.298005 2.00000000 :BAN00040: 40 0.235236 0.298005 2.00000000 :BAN00041: 41 0.267935 0.326242 2.00000000 :BAN00042: 42 0.299719 0.359058 2.00000000 :BAN00043: 43 0.306152 0.397141 2.00000000 :BAN00044: 44 0.306152 0.400599 2.00000000 :BAN00045: 45 0.358995 0.423767 1.93091023 :BAN00046: 46 0.360140 0.423767 1.90181073 :BAN00047: 47 0.381010 0.522189 0.08656627 :BAN00048: 48 0.381010 0.534674 0.08071277 :BAN00049: 49 0.466334 0.626353 0.00000000 :BAN00050: 50 0.466334 0.626353 0.00000000 :BAN00051: 51 0.662000 0.781644 0.00000000 :BAN00052: 52 0.678171 0.807616 0.00000000 :BAN00053: 53 0.712892 0.835481 0.00000000 Energy to separate low and high energystates: -0.04912 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90594 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50423 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4342 6.1915 0.0269 2.1231 4.3110 0.0000 1.2970 1.2676 1.1749 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4369 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1853 0.3706 0.2158 6.1175 0.3410 0.0207 0.2576 :VZZ001: EFG INSIDE SPHERE 1 = 0.865436 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0103 0.5465 1.0649 0.0000 2.0026 2.0052 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5234 9.9589 -2.0977 0.0003 -2.0078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1987 1.5996 0.2179 0.0566 0.3273 0.0100 0.3401 :VZZ002: EFG INSIDE SPHERE 2 = -2.688873 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538122 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0117 1.8088 3.6121 0.0000 0.0187 0.0261 0.0277 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1149 0.1450 0.1682 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.780639 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2936 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0554 0.0098 0.1715 0.0026 0.1453 :VZZ004: EFG INSIDE SPHERE 4 = 1.620885 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.106770482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624127305 = 26.2010601916 sum_i Sigma_oo(i)*n(i)/2= 82.0897212369 *n/2= 82.0311233073 :EORB -0.686287856698 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.375818448 Ry :2S 001: 2S -59.300248621 Ry :2PP001: 2P* -51.002438887 Ry :2P 001: 2P -50.085018163 Ry :3S 001: 3S -5.969683747 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.386 0.000 0.000 -597.386 :1S 002: 1S -860.201122874 Ry :2S 002: 2S -108.334267004 Ry :2PP002: 2P* -96.690716443 Ry :2P 002: 2P -94.003445680 Ry :3S 002: 3S -13.091667215 Ry :3PP002: 3P* -9.180638254 Ry :3P 002: 3P -8.811599659 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 147.069 0.000 0.000 147.069 :1S 003: 1S -1169.979507521 Ry :2S 003: 2S -157.590310045 Ry :2PP003: 2P* -143.328548118 Ry :2P 003: 2P -138.300540459 Ry :3S 003: 3S -23.589002131 Ry :3PP003: 3P* -18.410223728 Ry :3P 003: 3P -17.639455393 Ry :3DD003: 3D* -8.552628278 Ry :3D 003: 3D -8.418132357 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733700206 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942955 0.000000 14883.105036 14889.047991 :RTO002: 2 38.933526 0.000000 34991.545306 35030.478832 :RTO003: 3 135.806866 0.000000 59854.015665 59989.822530 :RTO004: 4 23.399059 0.000000 439.210927 462.609986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1829111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174702 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379591 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1863790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175336 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380019 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000941 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000448 :DIS : CHARGE DISTANCE ( 0.0009626 for atom 1 spin 1) 0.0003149 :BIG check (qbig,qrms,qtot) 0.321D-03 0.347D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15061 DISTAN 0.0001882 :CHARG: CLM CHARGE TOTAL 5.64582 DISTAN 0.0002378 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.1053 Expected 0.0400 Next 0.7928 All 0.0666 :INFO : Bounds 0.252D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 5.102 RED 0.105 PRED 0.040 NEXT 0.793 :INFO : DMIXM and Projections 0.126D+00 0.793D+00 :DIRP : |BROYD|= 0.509D-03 |PRATT|= 0.468D-03 ANGLE= 38.1 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.134D-02 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1864197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379954 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.716840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 172.294 0.000 0.000 172.294 partial forces :FOR003: 3.ATOM 1.772 0.000 0.000 1.772 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 172.294 partial forces :FCA003: 3.ATOM 0.000 0.000 1.772 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 172.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.772000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE827:827. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.74679 *10**21 V / m**2 V20 TOT/SRF= 0.64674 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37339 0.00000 0.00000 -0.37339 0.00000 0.00000 0.00000 -0.37339 0.00000 0.00000 -0.37339 0.00000 0.00000 0.00000 0.74679 0.00000 0.00000 0.74679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.70136 *10**21 V / m**2 V20 TOT/SRF= -2.33945 -0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35068 0.00000 0.00000 1.35068 0.00000 0.00000 0.00000 1.35068 0.00000 0.00000 1.35068 0.00000 0.00000 0.00000 -2.70136 0.00000 0.00000 -2.70136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10424E+00 :EFG003: EFG = -1.82432 *10**21 V / m**2 V20 TOT/SRF= -1.57991 -0.02203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91216 0.00000 0.00000 0.91216 0.00000 0.00000 0.00000 0.91216 0.00000 0.00000 0.91216 0.00000 0.00000 0.00000 -1.82432 0.00000 0.00000 -1.82432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54412E+00 :EFG004: EFG = 1.68937 *10**21 V / m**2 V20 TOT/SRF= 1.46303 0.05160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84468 0.00000 0.00000 -0.84468 0.00000 0.00000 0.00000 -0.84468 0.00000 0.00000 -0.84468 0.00000 0.00000 0.00000 1.68937 0.00000 0.00000 1.68937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 770.224 0.000 0.000 770.224 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 144.943 0.000 0.000 -144.943 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638706E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170859E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170859E-01 :DEN : DENSITY INTEGRALS = -11403.648640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45076 0.32781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21379 -0.45076 -0.76303 v5,v5c,v5x -0.36626 0.32781 -0.69407 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78463 -0.59164 v5,v5c,v5x 0.19299 0.78463 -0.59164 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4812650 -3.4812650 -3.4765494 -3.4765494 -3.4712465 :EIG00006: -3.4702295 -2.0987772 -2.0987106 -2.0978623 -2.0978337 :EIG00011: -2.0977895 -2.0977895 -2.0977358 -2.0977358 -2.0965583 :EIG00016: -2.0965509 -2.0873867 -2.0827856 -1.3190474 -1.2846627 :EIG00021: -0.7670433 -0.7670433 -0.7628508 -0.7593002 -0.7593002 :EIG00026: -0.7490314 -0.4058259 -0.3168485 0.0154764 0.0180558 :EIG00031: 0.0180558 0.0389150 0.1084387 0.1084387 0.1359707 :EIG00036: 0.1770683 0.2084086 0.2084086 0.2542420 0.2782104 :EIG00041: 0.2782104 0.3573153 0.3938249 0.3971274 0.4235804 :EIG00046: 0.4235804 0.4410967 0.5194200 0.6263404 0.6263404 :EIG00051: 0.6773390 0.6781722 0.7128904 0.7241248 0.8581410 :EIG00056: 0.8862161 0.9140512 0.9263658 0.9318295 0.9535231 :EIG00061: 0.9535231 0.9552819 0.9751833 0.9751833 1.0668396 :EIG00066: 1.0668396 1.0900996 1.1744539 1.2648486 1.2648486 :EIG00071: 1.2708967 1.3246967 1.4005651 1.4473395 1.4525198 :EIG00076: 1.4525198 1.4640786 1.4640786 1.5431864 1.6151677 :EIG00081: 1.6231617 1.7366911 1.7366911 1.7553450 1.8073724 :EIG00086: 1.8137431 1.8137431 1.8223448 1.8754116 1.9959237 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201254 0.241358 2.00000000 :BAN00039: 39 0.216519 0.298009 2.00000000 :BAN00040: 40 0.235229 0.298009 2.00000000 :BAN00041: 41 0.267929 0.326220 2.00000000 :BAN00042: 42 0.299705 0.359043 2.00000000 :BAN00043: 43 0.306136 0.397110 2.00000000 :BAN00044: 44 0.306136 0.400588 2.00000000 :BAN00045: 45 0.358978 0.423754 1.93091476 :BAN00046: 46 0.360123 0.423754 1.90180989 :BAN00047: 47 0.380988 0.522178 0.08656873 :BAN00048: 48 0.380988 0.534666 0.08070663 :BAN00049: 49 0.466307 0.626340 0.00000000 :BAN00050: 50 0.466307 0.626340 0.00000000 :BAN00051: 51 0.661996 0.781639 0.00000000 :BAN00052: 52 0.678172 0.807615 0.00000000 :BAN00053: 53 0.712890 0.835477 0.00000000 Energy to separate low and high energystates: -0.04912 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90592 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50438 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1860 0.0269 2.1231 4.3115 0.0000 1.2967 1.2617 1.1732 2.4545 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4369 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1852 0.3710 0.2156 6.1121 0.3409 0.0207 0.2577 :VZZ001: EFG INSIDE SPHERE 1 = 0.635175 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612710.0156 0.0104 0.5474 1.0654 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5235 9.9589 -2.0977 0.0003 -2.0078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1987 1.6010 0.2178 0.0566 0.3275 0.0100 0.3400 :VZZ002: EFG INSIDE SPHERE 2 = -2.799912 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0188 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1406 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.786644 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496822 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2936 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1756 5.3889 0.0554 0.0098 0.1717 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.616822 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.108485229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.375939175 Ry :2S 001: 2S -59.300348741 Ry :2PP001: 2P* -51.002542371 Ry :2P 001: 2P -50.085121337 Ry :3S 001: 3S -5.969722444 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.775 0.000 0.000 -597.775 :1S 002: 1S -860.201156789 Ry :2S 002: 2S -108.334291852 Ry :2PP002: 2P* -96.690742742 Ry :2P 002: 2P -94.003471788 Ry :3S 002: 3S -13.091680140 Ry :3PP002: 3P* -9.180651112 Ry :3P 002: 3P -8.811612337 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 146.730 0.000 0.000 146.730 :1S 003: 1S -1169.979512788 Ry :2S 003: 2S -157.590315977 Ry :2PP003: 2P* -143.328553944 Ry :2P 003: 2P -138.300546303 Ry :3S 003: 3S -23.589009130 Ry :3PP003: 3P* -18.410230721 Ry :3P 003: 3P -17.639462418 Ry :3DD003: 3D* -8.552635286 Ry :3D 003: 3D -8.418139376 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733701500 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941314 0.000000 14883.106306 14889.047620 :RTO002: 2 38.934049 0.000000 34991.545735 35030.479784 :RTO003: 3 135.809365 0.000000 59854.015597 59989.824961 :RTO004: 4 23.399210 0.000000 439.210926 462.610135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1895846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0494408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8188530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381972 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1864197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379954 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0049863 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001567 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001244 :DIS : CHARGE DISTANCE ( 0.0049863 for atom 1 spin 1) 0.0016440 :BIG check (qbig,qrms,qtot) 0.166D-02 0.182D-02 0.164D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15062 DISTAN 0.0004147 :CHARG: CLM CHARGE TOTAL 5.64582 DISTAN 0.0013278 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 4.2450 Expected 0.7928 Next 0.1397 All 5.2854 :INFO : Bounds 0.631D-01 0.200D+00 0.716D+00 0.631D-01 :DIRM : MEMORY 8/8 RESCALE 5.141 RED 4.245 PRED 0.793 NEXT 0.140 :INFO : DMIXM and Projections 0.631D-01 0.140D+00 :DIRP : |BROYD|= 0.369D-03 |PRATT|= 0.520D-03 ANGLE= 104.7 DEGREES :DIRB : |BROYD|= 0.750D-03 |PRATT|= 0.355D-02 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1863879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175177 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380006 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 172.449 0.000 0.000 172.449 partial forces :FOR003: 3.ATOM 1.787 0.000 0.000 1.787 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 172.449 partial forces :FCA003: 3.ATOM 0.000 0.000 1.787 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 172.449000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.787000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE828:828. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.74333 *10**21 V / m**2 V20 TOT/SRF= 0.64374 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37167 0.00000 0.00000 -0.37167 0.00000 0.00000 0.00000 -0.37167 0.00000 0.00000 -0.37167 0.00000 0.00000 0.00000 0.74333 0.00000 0.00000 0.74333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.69922 *10**21 V / m**2 V20 TOT/SRF= -2.33759 -0.02241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.34961 0.00000 0.00000 1.34961 0.00000 0.00000 0.00000 1.34961 0.00000 0.00000 1.34961 0.00000 0.00000 0.00000 -2.69922 0.00000 0.00000 -2.69922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10424E+00 :EFG003: EFG = -1.82517 *10**21 V / m**2 V20 TOT/SRF= -1.58064 -0.02203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91258 0.00000 0.00000 0.91258 0.00000 0.00000 0.00000 0.91258 0.00000 0.00000 0.91258 0.00000 0.00000 0.00000 -1.82517 0.00000 0.00000 -1.82517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54412E+00 :EFG004: EFG = 1.68985 *10**21 V / m**2 V20 TOT/SRF= 1.46345 0.05160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84492 0.00000 0.00000 -0.84492 0.00000 0.00000 0.00000 -0.84492 0.00000 0.00000 -0.84492 0.00000 0.00000 0.00000 1.68985 0.00000 0.00000 1.68985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 769.582 0.000 0.000 769.582 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 145.243 0.000 0.000 -145.243 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454292E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638743E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638743E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170866E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170866E-01 :DEN : DENSITY INTEGRALS = -11403.650810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45076 0.32781 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21378 -0.45076 -0.76302 v5,v5c,v5x -0.36626 0.32781 -0.69407 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78463 -0.59164 v5,v5c,v5x 0.19299 0.78463 -0.59164 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4812408 -3.4812408 -3.4765250 -3.4765250 -3.4712238 :EIG00006: -3.4702068 -2.0987711 -2.0987045 -2.0978561 -2.0978275 :EIG00011: -2.0977861 -2.0977861 -2.0977324 -2.0977324 -2.0965559 :EIG00016: -2.0965485 -2.0873829 -2.0827817 -1.3190487 -1.2846642 :EIG00021: -0.7670393 -0.7670393 -0.7628478 -0.7592961 -0.7592961 :EIG00026: -0.7490285 -0.4058277 -0.3168493 0.0154756 0.0180548 :EIG00031: 0.0180548 0.0389140 0.1084375 0.1084375 0.1359699 :EIG00036: 0.1770723 0.2084178 0.2084178 0.2542561 0.2782159 :EIG00041: 0.2782159 0.3573298 0.3938354 0.3971461 0.4235923 :EIG00046: 0.4235923 0.4411176 0.5194196 0.6263494 0.6263494 :EIG00051: 0.6773434 0.6781709 0.7128919 0.7241321 0.8581425 :EIG00056: 0.8862189 0.9140499 0.9263686 0.9318316 0.9535228 :EIG00061: 0.9535228 0.9552819 0.9751851 0.9751851 1.0668400 :EIG00066: 1.0668400 1.0901017 1.1744542 1.2648477 1.2648477 :EIG00071: 1.2708947 1.3246951 1.4005697 1.4473402 1.4525203 :EIG00076: 1.4525203 1.4640791 1.4640791 1.5431845 1.6151696 :EIG00081: 1.6231615 1.7366911 1.7366911 1.7553479 1.8073715 :EIG00086: 1.8137427 1.8137427 1.8223466 1.8754105 1.9959215 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201257 0.241363 2.00000000 :BAN00039: 39 0.216528 0.298008 2.00000000 :BAN00040: 40 0.235234 0.298008 2.00000000 :BAN00041: 41 0.267935 0.326236 2.00000000 :BAN00042: 42 0.299717 0.359058 2.00000000 :BAN00043: 43 0.306150 0.397129 2.00000000 :BAN00044: 44 0.306150 0.400598 2.00000000 :BAN00045: 45 0.358992 0.423766 1.93090611 :BAN00046: 46 0.360137 0.423766 1.90180629 :BAN00047: 47 0.381006 0.522185 0.08656985 :BAN00048: 48 0.381006 0.534670 0.08071775 :BAN00049: 49 0.466325 0.626349 0.00000000 :BAN00050: 50 0.466325 0.626349 0.00000000 :BAN00051: 51 0.661998 0.781642 0.00000000 :BAN00052: 52 0.678171 0.807616 0.00000000 :BAN00053: 53 0.712892 0.835479 0.00000000 Energy to separate low and high energystates: -0.04912 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90593 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50439 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1859 0.0269 2.1231 4.3115 0.0000 1.2967 1.2616 1.1731 2.4544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4369 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1852 0.3710 0.2156 6.1119 0.3409 0.0207 0.2577 :VZZ001: EFG INSIDE SPHERE 1 = 0.635099 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612810.0156 0.0104 0.5474 1.0654 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5235 9.9589 -2.0977 0.0003 -2.0078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1987 1.6010 0.2178 0.0566 0.3275 0.0100 0.3400 :VZZ002: EFG INSIDE SPHERE 2 = -2.801514 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0188 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1406 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.786831 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496827 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2936 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1757 5.3889 0.0554 0.0098 0.1717 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.616759 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.107859923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.375888176 Ry :2S 001: 2S -59.300299659 Ry :2PP001: 2P* -51.002492729 Ry :2P 001: 2P -50.085071749 Ry :3S 001: 3S -5.969697063 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 597.351 0.000 0.000 -597.351 :1S 002: 1S -860.201136740 Ry :2S 002: 2S -108.334278605 Ry :2PP002: 2P* -96.690728403 Ry :2P 002: 2P -94.003457593 Ry :3S 002: 3S -13.091675345 Ry :3PP002: 3P* -9.180646332 Ry :3P 002: 3P -8.811607668 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 147.025 0.000 0.000 147.025 :1S 003: 1S -1169.979512019 Ry :2S 003: 2S -157.590314598 Ry :2PP003: 2P* -143.328552663 Ry :2P 003: 2P -138.300545005 Ry :3S 003: 3S -23.589006763 Ry :3PP003: 3P* -18.410228360 Ry :3P 003: 3P -17.639460028 Ry :3DD003: 3D* -8.552632911 Ry :3D 003: 3D -8.418136991 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733704532 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941356 0.000000 14883.105866 14889.047222 :RTO002: 2 38.934037 0.000000 34991.545436 35030.479473 :RTO003: 3 135.809382 0.000000 59854.015660 59989.825043 :RTO004: 4 23.399225 0.000000 439.210926 462.610151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1897577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0493095 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8188891 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5382003 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4968273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1863879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175177 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380006 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013404 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001559 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001325 :DIS : CHARGE DISTANCE ( 0.0051617 for atom 1 spin 1) 0.0016976 :BIG check (qbig,qrms,qtot) 0.172D-02 0.189D-02 0.170D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15063 DISTAN 0.0004249 :CHARG: CLM CHARGE TOTAL 5.64582 DISTAN 0.0013722 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0290 Expected 0.1397 Next 0.0615 All 1.0332 :INFO : Bounds 0.610D-01 0.200D+00 0.163D+01 0.610D-01 :DIRM : MEMORY 8/8 RESCALE 5.183 RED 1.029 PRED 0.140 NEXT 0.061 :INFO : DMIXM and Projections 0.610D-01 0.615D-01 :DIRP : |BROYD|= 0.264D-02 |PRATT|= 0.520D-03 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.482D-02 |PRATT|= 0.355D-02 ANGLE= 72.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1864935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175027 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379617 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 172.231 0.000 0.000 172.231 partial forces :FOR003: 3.ATOM 1.782 0.000 0.000 1.782 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 172.231 partial forces :FCA003: 3.ATOM 0.000 0.000 1.782 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 172.231000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.782000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE829:829. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.79291 *10**21 V / m**2 V20 TOT/SRF= 0.68668 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39646 0.00000 0.00000 -0.39646 0.00000 0.00000 0.00000 -0.39646 0.00000 0.00000 -0.39646 0.00000 0.00000 0.00000 0.79291 0.00000 0.00000 0.79291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.71559 *10**21 V / m**2 V20 TOT/SRF= -2.35177 -0.02277 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35780 0.00000 0.00000 1.35780 0.00000 0.00000 0.00000 1.35780 0.00000 0.00000 1.35780 0.00000 0.00000 0.00000 -2.71559 0.00000 0.00000 -2.71559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10422E+00 :EFG003: EFG = -1.81223 *10**21 V / m**2 V20 TOT/SRF= -1.56944 -0.02203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90611 0.00000 0.00000 0.90611 0.00000 0.00000 0.00000 0.90611 0.00000 0.00000 0.90611 0.00000 0.00000 0.00000 -1.81223 0.00000 0.00000 -1.81223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54412E+00 :EFG004: EFG = 1.68608 *10**21 V / m**2 V20 TOT/SRF= 1.46019 0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84304 0.00000 0.00000 -0.84304 0.00000 0.00000 0.00000 -0.84304 0.00000 0.00000 -0.84304 0.00000 0.00000 0.00000 1.68608 0.00000 0.00000 1.68608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.049 0.000 0.000 775.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.736 0.000 0.000 -142.736 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454889E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454889E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170796E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170796E-01 :DEN : DENSITY INTEGRALS = -11403.642494 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45071 0.32783 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21378 -0.45071 -0.76308 v5,v5c,v5x -0.36624 0.32783 -0.69407 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78462 -0.59163 v5,v5c,v5x 0.19299 0.78462 -0.59163 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4812752 -3.4812752 -3.4765598 -3.4765598 -3.4713700 :EIG00006: -3.4703532 -2.0988039 -2.0987372 -2.0978893 -2.0978607 :EIG00011: -2.0977982 -2.0977982 -2.0977446 -2.0977446 -2.0965605 :EIG00016: -2.0965531 -2.0874011 -2.0828001 -1.3190255 -1.2846394 :EIG00021: -0.7670572 -0.7670572 -0.7628644 -0.7593144 -0.7593144 :EIG00026: -0.7490443 -0.4058183 -0.3168406 0.0154970 0.0180744 :EIG00031: 0.0180744 0.0389355 0.1084602 0.1084602 0.1359870 :EIG00036: 0.1770928 0.2083733 0.2083733 0.2542594 0.2781907 :EIG00041: 0.2781907 0.3572414 0.3937807 0.3971385 0.4235409 :EIG00046: 0.4235409 0.4411062 0.5194443 0.6263131 0.6263131 :EIG00051: 0.6773188 0.6781822 0.7128768 0.7241262 0.8581400 :EIG00056: 0.8862104 0.9140714 0.9263590 0.9318182 0.9535333 :EIG00061: 0.9535333 0.9552879 0.9751735 0.9751735 1.0668479 :EIG00066: 1.0668479 1.0900816 1.1744617 1.2648654 1.2648654 :EIG00071: 1.2709210 1.3247185 1.4005551 1.4473260 1.4525212 :EIG00076: 1.4525212 1.4640878 1.4640878 1.5431910 1.6151616 :EIG00081: 1.6231611 1.7366930 1.7366930 1.7553462 1.8073836 :EIG00086: 1.8137557 1.8137557 1.8223359 1.8754151 1.9959518 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201264 0.241353 2.00000000 :BAN00039: 39 0.216492 0.298021 2.00000000 :BAN00040: 40 0.235233 0.298021 2.00000000 :BAN00041: 41 0.267914 0.326208 2.00000000 :BAN00042: 42 0.299679 0.358970 2.00000000 :BAN00043: 43 0.306091 0.397121 2.00000000 :BAN00044: 44 0.306091 0.400550 2.00000000 :BAN00045: 45 0.358927 0.423715 1.93098445 :BAN00046: 46 0.360080 0.423715 1.90184659 :BAN00047: 47 0.380927 0.522169 0.08655679 :BAN00048: 48 0.380927 0.534683 0.08061217 :BAN00049: 49 0.466283 0.626313 0.00000000 :BAN00050: 50 0.466283 0.626313 0.00000000 :BAN00051: 51 0.661985 0.781630 0.00000000 :BAN00052: 52 0.678182 0.807617 0.00000000 :BAN00053: 53 0.712877 0.835477 0.00000000 Energy to separate low and high energystates: -0.04910 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90589 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50436 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1864 0.0269 2.1231 4.3115 0.0000 1.2970 1.2613 1.1730 2.4551 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4370 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1852 0.3710 0.2156 6.1124 0.3409 0.0207 0.2577 :VZZ001: EFG INSIDE SPHERE 1 = 0.600031 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0104 0.5473 1.0653 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5234 9.9589 -2.0977 0.0003 -2.0076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1988 1.6009 0.2178 0.0566 0.3274 0.0100 0.3399 :VZZ002: EFG INSIDE SPHERE 2 = -2.792321 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0187 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1406 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.784705 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496793 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1756 5.3889 0.0554 0.0098 0.1717 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.616936 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.109604624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.376109423 Ry :2S 001: 2S -59.300488986 Ry :2PP001: 2P* -51.002687073 Ry :2P 001: 2P -50.085265640 Ry :3S 001: 3S -5.969773903 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 600.785 0.000 0.000 -600.785 :1S 002: 1S -860.201281392 Ry :2S 002: 2S -108.334370676 Ry :2PP002: 2P* -96.690829109 Ry :2P 002: 2P -94.003557155 Ry :3S 002: 3S -13.091697559 Ry :3PP002: 3P* -9.180668468 Ry :3P 002: 3P -8.811628908 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.565 0.000 0.000 144.565 :1S 003: 1S -1169.979503408 Ry :2S 003: 2S -157.590311085 Ry :2PP003: 2P* -143.328548342 Ry :2P 003: 2P -138.300540824 Ry :3S 003: 3S -23.589011314 Ry :3PP003: 3P* -18.410232875 Ry :3P 003: 3P -17.639464788 Ry :3DD003: 3D* -8.552637566 Ry :3D 003: 3D -8.418141732 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733667474 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941203 0.000000 14883.107726 14889.048928 :RTO002: 2 38.933917 0.000000 34991.547841 35030.481758 :RTO003: 3 135.809302 0.000000 59854.015124 59989.824425 :RTO004: 4 23.399113 0.000000 439.210926 462.610038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1891734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0497794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187492 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381968 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1864935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175027 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379617 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011805 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001835 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000798 :DIS : CHARGE DISTANCE ( 0.0045922 for atom 1 spin 1) 0.0015090 :BIG check (qbig,qrms,qtot) 0.153D-02 0.168D-02 0.151D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15043 DISTAN 0.0003582 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0012252 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.8683 Expected 0.0615 Next 0.0700 All 0.8918 :INFO : Bounds 0.684D-01 0.200D+00 0.143D+01 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 5.239 RED 0.868 PRED 0.061 NEXT 0.070 :INFO : DMIXM and Projections 0.684D-01 0.700D-01 :DIRP : |BROYD|= 0.331D-03 |PRATT|= 0.496D-03 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.474D-03 |PRATT|= 0.355D-02 ANGLE= 75.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1865186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175000 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379583 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966859 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.264 0.000 0.000 174.264 partial forces :FOR003: 3.ATOM 1.829 0.000 0.000 1.829 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.264 partial forces :FCA003: 3.ATOM 0.000 0.000 1.829 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.264000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.829000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE830:830. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.79476 *10**21 V / m**2 V20 TOT/SRF= 0.68828 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39738 0.00000 0.00000 -0.39738 0.00000 0.00000 0.00000 -0.39738 0.00000 0.00000 -0.39738 0.00000 0.00000 0.00000 0.79476 0.00000 0.00000 0.79476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.71745 *10**21 V / m**2 V20 TOT/SRF= -2.35338 -0.02280 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35873 0.00000 0.00000 1.35873 0.00000 0.00000 0.00000 1.35873 0.00000 0.00000 1.35873 0.00000 0.00000 0.00000 -2.71745 0.00000 0.00000 -2.71745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10422E+00 :EFG003: EFG = -1.81060 *10**21 V / m**2 V20 TOT/SRF= -1.56802 -0.02203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90530 0.00000 0.00000 0.90530 0.00000 0.00000 0.00000 0.90530 0.00000 0.00000 0.90530 0.00000 0.00000 0.00000 -1.81060 0.00000 0.00000 -1.81060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54412E+00 :EFG004: EFG = 1.68556 *10**21 V / m**2 V20 TOT/SRF= 1.45974 0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84278 0.00000 0.00000 -0.84278 0.00000 0.00000 0.00000 -0.84278 0.00000 0.00000 -0.84278 0.00000 0.00000 0.00000 1.68556 0.00000 0.00000 1.68556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 775.622 0.000 0.000 775.622 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.465 0.000 0.000 -142.465 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454814E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454814E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638237E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170787E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170787E-01 :DEN : DENSITY INTEGRALS = -11403.642243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45071 0.32783 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21379 -0.45071 -0.76308 v5,v5c,v5x -0.36624 0.32783 -0.69407 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78461 -0.59162 v5,v5c,v5x 0.19299 0.78461 -0.59162 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4812814 -3.4812814 -3.4765660 -3.4765660 -3.4713708 :EIG00006: -3.4703540 -2.0988060 -2.0987394 -2.0978915 -2.0978629 :EIG00011: -2.0977982 -2.0977982 -2.0977445 -2.0977445 -2.0965596 :EIG00016: -2.0965522 -2.0874020 -2.0828010 -1.3190247 -1.2846385 :EIG00021: -0.7670583 -0.7670583 -0.7628650 -0.7593156 -0.7593156 :EIG00026: -0.7490449 -0.4058174 -0.3168394 0.0154979 0.0180751 :EIG00031: 0.0180751 0.0389363 0.1084610 0.1084610 0.1359900 :EIG00036: 0.1770922 0.2083717 0.2083717 0.2542550 0.2781898 :EIG00041: 0.2781898 0.3572402 0.3937813 0.3971327 0.4235392 :EIG00046: 0.4235392 0.4411000 0.5194466 0.6263123 0.6263123 :EIG00051: 0.6773185 0.6781838 0.7128766 0.7241244 0.8581406 :EIG00056: 0.8862100 0.9140741 0.9263586 0.9318182 0.9535338 :EIG00061: 0.9535338 0.9552892 0.9751729 0.9751729 1.0668489 :EIG00066: 1.0668489 1.0900814 1.1744622 1.2648671 1.2648671 :EIG00071: 1.2709241 1.3247217 1.4005534 1.4473249 1.4525218 :EIG00076: 1.4525218 1.4640888 1.4640888 1.5431928 1.6151612 :EIG00081: 1.6231613 1.7366937 1.7366937 1.7553455 1.8073854 :EIG00086: 1.8137571 1.8137571 1.8223360 1.8754180 1.9959554 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201263 0.241351 2.00000000 :BAN00039: 39 0.216491 0.298023 2.00000000 :BAN00040: 40 0.235233 0.298023 2.00000000 :BAN00041: 41 0.267913 0.326204 2.00000000 :BAN00042: 42 0.299677 0.358969 2.00000000 :BAN00043: 43 0.306089 0.397115 2.00000000 :BAN00044: 44 0.306089 0.400551 2.00000000 :BAN00045: 45 0.358926 0.423713 1.93098435 :BAN00046: 46 0.360079 0.423713 1.90184627 :BAN00047: 47 0.380924 0.522169 0.08655764 :BAN00048: 48 0.380924 0.534684 0.08061174 :BAN00049: 49 0.466280 0.626312 0.00000000 :BAN00050: 50 0.466280 0.626312 0.00000000 :BAN00051: 51 0.661985 0.781630 0.00000000 :BAN00052: 52 0.678184 0.807617 0.00000000 :BAN00053: 53 0.712877 0.835477 0.00000000 Energy to separate low and high energystates: -0.04910 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90589 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050700 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1864 0.0269 2.1231 4.3115 0.0000 1.2970 1.2614 1.1730 2.4551 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4370 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1852 0.3710 0.2156 6.1125 0.3409 0.0207 0.2577 :VZZ001: EFG INSIDE SPHERE 1 = 0.601586 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0104 0.5473 1.0653 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5234 9.9589 -2.0977 0.0003 -2.0075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1988 1.6009 0.2178 0.0566 0.3274 0.0100 0.3399 :VZZ002: EFG INSIDE SPHERE 2 = -2.791360 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0187 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1406 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.784458 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496792 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1756 5.3889 0.0554 0.0098 0.1717 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.616940 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.109700982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.376107532 Ry :2S 001: 2S -59.300492504 Ry :2PP001: 2P* -51.002689851 Ry :2P 001: 2P -50.085268486 Ry :3S 001: 3S -5.969778540 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 601.144 0.000 0.000 -601.144 :1S 002: 1S -860.201293301 Ry :2S 002: 2S -108.334377326 Ry :2PP002: 2P* -96.690836593 Ry :2P 002: 2P -94.003564529 Ry :3S 002: 3S -13.091698504 Ry :3PP002: 3P* -9.180669423 Ry :3P 002: 3P -8.811629804 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.299 0.000 0.000 144.299 :1S 003: 1S -1169.979501100 Ry :2S 003: 2S -157.590309327 Ry :2PP003: 2P* -143.328546506 Ry :2P 003: 2P -138.300539001 Ry :3S 003: 3S -23.589010237 Ry :3PP003: 3P* -18.410231800 Ry :3P 003: 3P -17.639463739 Ry :3DD003: 3D* -8.552636529 Ry :3D 003: 3D -8.418140704 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733667809 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941195 0.000000 14883.107626 14889.048821 :RTO002: 2 38.933903 0.000000 34991.548046 35030.481949 :RTO003: 3 135.809274 0.000000 59854.015066 59989.824340 :RTO004: 4 23.399112 0.000000 439.210929 462.610041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1891328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0498117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381968 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1865186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175000 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379583 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966859 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011688 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001875 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000782 :DIS : CHARGE DISTANCE ( 0.0045532 for atom 1 spin 1) 0.0014969 :BIG check (qbig,qrms,qtot) 0.152D-02 0.166D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0003532 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0012138 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9884 Expected 0.0700 Next 0.0552 All 0.9906 :INFO : Bounds 0.691D-01 0.200D+00 0.181D+01 0.691D-01 :DIRM : MEMORY 8/8 RESCALE 5.298 RED 0.988 PRED 0.070 NEXT 0.055 :INFO : DMIXM and Projections 0.691D-01 0.552D-01 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.500D-03 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.355D-02 ANGLE= 75.6 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1866368 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174899 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.478 0.000 0.000 174.478 partial forces :FOR003: 3.ATOM 1.834 0.000 0.000 1.834 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.478 partial forces :FCA003: 3.ATOM 0.000 0.000 1.834 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.478000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.834000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE831:831. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.79413 *10**21 V / m**2 V20 TOT/SRF= 0.68774 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39706 0.00000 0.00000 -0.39706 0.00000 0.00000 0.00000 -0.39706 0.00000 0.00000 -0.39706 0.00000 0.00000 0.00000 0.79413 0.00000 0.00000 0.79413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.72382 *10**21 V / m**2 V20 TOT/SRF= -2.35890 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36191 0.00000 0.00000 1.36191 0.00000 0.00000 0.00000 1.36191 0.00000 0.00000 1.36191 0.00000 0.00000 0.00000 -2.72382 0.00000 0.00000 -2.72382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10421E+00 :EFG003: EFG = -1.80442 *10**21 V / m**2 V20 TOT/SRF= -1.56267 -0.02204 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90221 0.00000 0.00000 0.90221 0.00000 0.00000 0.00000 0.90221 0.00000 0.00000 0.90221 0.00000 0.00000 0.00000 -1.80442 0.00000 0.00000 -1.80442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54413E+00 :EFG004: EFG = 1.68357 *10**21 V / m**2 V20 TOT/SRF= 1.45801 0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84178 0.00000 0.00000 -0.84178 0.00000 0.00000 0.00000 -0.84178 0.00000 0.00000 -0.84178 0.00000 0.00000 0.00000 1.68357 0.00000 0.00000 1.68357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.463 0.000 0.000 777.463 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.584 0.000 0.000 -141.584 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454260E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454260E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637995E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637995E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170750E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170750E-01 :DEN : DENSITY INTEGRALS = -11403.642839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45075 0.32784 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21384 -0.45075 -0.76310 v5,v5c,v5x -0.36623 0.32784 -0.69408 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78461 -0.59162 v5,v5c,v5x 0.19299 0.78461 -0.59162 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4813090 -3.4813090 -3.4765938 -3.4765938 -3.4713447 :EIG00006: -3.4703279 -2.0988093 -2.0987427 -2.0978951 -2.0978665 :EIG00011: -2.0977944 -2.0977944 -2.0977408 -2.0977408 -2.0965530 :EIG00016: -2.0965456 -2.0874017 -2.0828007 -1.3190244 -1.2846384 :EIG00021: -0.7670593 -0.7670593 -0.7628636 -0.7593165 -0.7593165 :EIG00026: -0.7490437 -0.4058149 -0.3168354 0.0154987 0.0180752 :EIG00031: 0.0180752 0.0389369 0.1084610 0.1084610 0.1360013 :EIG00036: 0.1770839 0.2083721 0.2083721 0.2542292 0.2781894 :EIG00041: 0.2781894 0.3572519 0.3937953 0.3971016 0.4235401 :EIG00046: 0.4235401 0.4410677 0.5194533 0.6263149 0.6263149 :EIG00051: 0.6773223 0.6781900 0.7128788 0.7241157 0.8581452 :EIG00056: 0.8862101 0.9140842 0.9263589 0.9318207 0.9535343 :EIG00061: 0.9535343 0.9552956 0.9751728 0.9751728 1.0668527 :EIG00066: 1.0668527 1.0900847 1.1744637 1.2648723 1.2648723 :EIG00071: 1.2709342 1.3247339 1.4005469 1.4473226 1.4525246 :EIG00076: 1.4525246 1.4640926 1.4640926 1.5432005 1.6151604 :EIG00081: 1.6231628 1.7366972 1.7366972 1.7553424 1.8073925 :EIG00086: 1.8137615 1.8137615 1.8223391 1.8754325 1.9959682 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201259 0.241345 2.00000000 :BAN00039: 39 0.216489 0.298028 2.00000000 :BAN00040: 40 0.235234 0.298028 2.00000000 :BAN00041: 41 0.267909 0.326189 2.00000000 :BAN00042: 42 0.299672 0.358979 2.00000000 :BAN00043: 43 0.306091 0.397084 2.00000000 :BAN00044: 44 0.306091 0.400565 2.00000000 :BAN00045: 45 0.358931 0.423714 1.93096749 :BAN00046: 46 0.360083 0.423714 1.90183610 :BAN00047: 47 0.380926 0.522172 0.08656467 :BAN00048: 48 0.380926 0.534686 0.08063174 :BAN00049: 49 0.466267 0.626315 0.00000000 :BAN00050: 50 0.466267 0.626315 0.00000000 :BAN00051: 51 0.661987 0.781634 0.00000000 :BAN00052: 52 0.678190 0.807622 0.00000000 :BAN00053: 53 0.712879 0.835477 0.00000000 Energy to separate low and high energystates: -0.04910 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90588 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050781 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1865 0.0269 2.1231 4.3115 0.0000 1.2969 1.2616 1.1731 2.4550 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4370 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1852 0.3710 0.2156 6.1125 0.3409 0.0207 0.2577 :VZZ001: EFG INSIDE SPHERE 1 = 0.617602 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819515 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0104 0.5473 1.0653 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5233 9.9589 -2.0977 0.0003 -2.0075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1988 1.6009 0.2178 0.0566 0.3274 0.0100 0.3399 :VZZ002: EFG INSIDE SPHERE 2 = -2.788189 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0187 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1405 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.783600 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496794 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1756 5.3889 0.0554 0.0098 0.1717 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.616930 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.109837460 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.376047854 Ry :2S 001: 2S -59.300469889 Ry :2PP001: 2P* -51.002662008 Ry :2P 001: 2P -50.085241119 Ry :3S 001: 3S -5.969788434 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.297 0.000 0.000 -602.297 :1S 002: 1S -860.201322726 Ry :2S 002: 2S -108.334390523 Ry :2PP002: 2P* -96.690852292 Ry :2P 002: 2P -94.003579897 Ry :3S 002: 3S -13.091697598 Ry :3PP002: 3P* -9.180668597 Ry :3P 002: 3P -8.811628883 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.429 0.000 0.000 143.429 :1S 003: 1S -1169.979489907 Ry :2S 003: 2S -157.590299874 Ry :2PP003: 2P* -143.328536833 Ry :2P 003: 2P -138.300529366 Ry :3S 003: 3S -23.589002380 Ry :3PP003: 3P* -18.410223965 Ry :3P 003: 3P -17.639455975 Ry :3DD003: 3D* -8.552628878 Ry :3D 003: 3D -8.418133079 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733676731 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941200 0.000000 14883.106643 14889.047843 :RTO002: 2 38.933842 0.000000 34991.548579 35030.482420 :RTO003: 3 135.809132 0.000000 59854.014882 59989.824014 :RTO004: 4 23.399133 0.000000 439.210946 462.610079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1890310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0498932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187062 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381961 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1866368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174899 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044551 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002019 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000812 :DIS : CHARGE DISTANCE ( 0.0044551 for atom 1 spin 1) 0.0014690 :BIG check (qbig,qrms,qtot) 0.149D-02 0.163D-02 0.147D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15030 DISTAN 0.0003410 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0011812 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9694 Expected 0.0552 Next 0.0635 All 0.9730 :INFO : Bounds 0.710D-01 0.200D+00 0.157D+01 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 5.360 RED 0.969 PRED 0.055 NEXT 0.063 :INFO : DMIXM and Projections 0.710D-01 0.635D-01 :DIRP : |BROYD|= 0.793D-04 |PRATT|= 0.502D-03 ANGLE= 92.1 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.355D-02 ANGLE= 92.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1866422 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379494 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711492 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.166 0.000 0.000 175.166 partial forces :FOR003: 3.ATOM 1.845 0.000 0.000 1.845 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.166 partial forces :FCA003: 3.ATOM 0.000 0.000 1.845 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.166000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.845000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE832:832. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.79632 *10**21 V / m**2 V20 TOT/SRF= 0.68963 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39816 0.00000 0.00000 -0.39816 0.00000 0.00000 0.00000 -0.39816 0.00000 0.00000 -0.39816 0.00000 0.00000 0.00000 0.79632 0.00000 0.00000 0.79632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.72423 *10**21 V / m**2 V20 TOT/SRF= -2.35926 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36212 0.00000 0.00000 1.36212 0.00000 0.00000 0.00000 1.36212 0.00000 0.00000 1.36212 0.00000 0.00000 0.00000 -2.72423 0.00000 0.00000 -2.72423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10421E+00 :EFG003: EFG = -1.80403 *10**21 V / m**2 V20 TOT/SRF= -1.56233 -0.02204 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90201 0.00000 0.00000 0.90201 0.00000 0.00000 0.00000 0.90201 0.00000 0.00000 0.90201 0.00000 0.00000 0.00000 -1.80403 0.00000 0.00000 -1.80403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54413E+00 :EFG004: EFG = 1.68344 *10**21 V / m**2 V20 TOT/SRF= 1.45790 0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84172 0.00000 0.00000 -0.84172 0.00000 0.00000 0.00000 -0.84172 0.00000 0.00000 -0.84172 0.00000 0.00000 0.00000 1.68344 0.00000 0.00000 1.68344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.611 0.000 0.000 777.611 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.520 0.000 0.000 -141.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041098E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041098E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454285E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637977E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637977E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170746E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170746E-01 :DEN : DENSITY INTEGRALS = -11403.642899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45075 0.32785 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21384 -0.45075 -0.76310 v5,v5c,v5x -0.36623 0.32785 -0.69408 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78461 -0.59162 v5,v5c,v5x 0.19299 0.78461 -0.59162 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4813092 -3.4813092 -3.4765939 -3.4765939 -3.4713490 :EIG00006: -3.4703321 -2.0988086 -2.0987419 -2.0978944 -2.0978658 :EIG00011: -2.0977931 -2.0977931 -2.0977395 -2.0977395 -2.0965515 :EIG00016: -2.0965441 -2.0874015 -2.0828005 -1.3190235 -1.2846375 :EIG00021: -0.7670591 -0.7670591 -0.7628635 -0.7593164 -0.7593164 :EIG00026: -0.7490435 -0.4058147 -0.3168350 0.0154996 0.0180761 :EIG00031: 0.0180761 0.0389377 0.1084618 0.1084618 0.1360016 :EIG00036: 0.1770846 0.2083707 0.2083707 0.2542296 0.2781886 :EIG00041: 0.2781886 0.3572492 0.3937937 0.3971020 0.4235386 :EIG00046: 0.4235386 0.4410680 0.5194541 0.6263141 0.6263141 :EIG00051: 0.6773217 0.6781905 0.7128785 0.7241159 0.8581455 :EIG00056: 0.8862104 0.9140851 0.9263591 0.9318202 0.9535346 :EIG00061: 0.9535346 0.9552961 0.9751727 0.9751727 1.0668532 :EIG00066: 1.0668532 1.0900841 1.1744641 1.2648730 1.2648730 :EIG00071: 1.2709349 1.3247348 1.4005467 1.4473221 1.4525245 :EIG00076: 1.4525245 1.4640931 1.4640931 1.5432005 1.6151603 :EIG00081: 1.6231629 1.7366973 1.7366973 1.7553426 1.8073930 :EIG00086: 1.8137620 1.8137620 1.8223389 1.8754325 1.9959693 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201259 0.241345 2.00000000 :BAN00039: 39 0.216488 0.298028 2.00000000 :BAN00040: 40 0.235234 0.298028 2.00000000 :BAN00041: 41 0.267909 0.326188 2.00000000 :BAN00042: 42 0.299671 0.358977 2.00000000 :BAN00043: 43 0.306089 0.397084 2.00000000 :BAN00044: 44 0.306089 0.400564 2.00000000 :BAN00045: 45 0.358929 0.423712 1.93097021 :BAN00046: 46 0.360081 0.423712 1.90183774 :BAN00047: 47 0.380923 0.522172 0.08656391 :BAN00048: 48 0.380923 0.534687 0.08062814 :BAN00049: 49 0.466266 0.626314 0.00000000 :BAN00050: 50 0.466266 0.626314 0.00000000 :BAN00051: 51 0.661987 0.781634 0.00000000 :BAN00052: 52 0.678190 0.807622 0.00000000 :BAN00053: 53 0.712878 0.835477 0.00000000 Energy to separate low and high energystates: -0.04910 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90588 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1865 0.0269 2.1231 4.3115 0.0000 1.2969 1.2615 1.1731 2.4550 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4370 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1852 0.3710 0.2156 6.1126 0.3409 0.0207 0.2577 :VZZ001: EFG INSIDE SPHERE 1 = 0.616318 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0104 0.5473 1.0653 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5233 9.9589 -2.0977 0.0003 -2.0074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1988 1.6008 0.2178 0.0566 0.3274 0.0100 0.3399 :VZZ002: EFG INSIDE SPHERE 2 = -2.787949 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0187 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1405 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.783540 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496793 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1756 5.3889 0.0554 0.0098 0.1717 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.616936 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.109832990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.376046927 Ry :2S 001: 2S -59.300470301 Ry :2PP001: 2P* -51.002662216 Ry :2P 001: 2P -50.085241346 Ry :3S 001: 3S -5.969789985 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.391 0.000 0.000 -602.391 :1S 002: 1S -860.201323271 Ry :2S 002: 2S -108.334390096 Ry :2PP002: 2P* -96.690852018 Ry :2P 002: 2P -94.003579603 Ry :3S 002: 3S -13.091696448 Ry :3PP002: 3P* -9.180667464 Ry :3P 002: 3P -8.811627752 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.366 0.000 0.000 143.366 :1S 003: 1S -1169.979489236 Ry :2S 003: 2S -157.590299265 Ry :2PP003: 2P* -143.328536220 Ry :2P 003: 2P -138.300528754 Ry :3S 003: 3S -23.589001751 Ry :3PP003: 3P* -18.410223338 Ry :3P 003: 3P -17.639455350 Ry :3DD003: 3D* -8.552628266 Ry :3D 003: 3D -8.418132468 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733675770 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941204 0.000000 14883.106605 14889.047808 :RTO002: 2 38.933824 0.000000 34991.548603 35030.482427 :RTO003: 3 135.809119 0.000000 59854.014875 59989.823994 :RTO004: 4 23.399132 0.000000 439.210946 462.610078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1890179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0499059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187014 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381955 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1866422 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379494 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011331 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002024 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000804 :DIS : CHARGE DISTANCE ( 0.0044430 for atom 1 spin 1) 0.0014647 :BIG check (qbig,qrms,qtot) 0.148D-02 0.162D-02 0.146D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15029 DISTAN 0.0003407 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0011790 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.543D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9986 Expected 0.0635 Next 0.0456 All 0.9982 :INFO : Bounds 0.711D-01 0.200D+00 0.219D+01 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 5.425 RED 0.999 PRED 0.063 NEXT 0.046 :INFO : DMIXM and Projections 0.711D-01 0.456D-01 :DIRP : |BROYD|= 0.669D-03 |PRATT|= 0.508D-03 ANGLE= 90.1 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.355D-02 ANGLE= 68.3 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1865780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174708 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379370 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.220 0.000 0.000 175.220 partial forces :FOR003: 3.ATOM 1.846 0.000 0.000 1.846 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.220 partial forces :FCA003: 3.ATOM 0.000 0.000 1.846 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.220000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.846000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE833:833. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40781E+00 :EFG001: EFG = 0.77063 *10**21 V / m**2 V20 TOT/SRF= 0.66739 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38532 0.00000 0.00000 -0.38532 0.00000 0.00000 0.00000 -0.38532 0.00000 0.00000 -0.38532 0.00000 0.00000 0.00000 0.77063 0.00000 0.00000 0.77063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.72329 *10**21 V / m**2 V20 TOT/SRF= -2.35844 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36164 0.00000 0.00000 1.36164 0.00000 0.00000 0.00000 1.36164 0.00000 0.00000 1.36164 0.00000 0.00000 0.00000 -2.72329 0.00000 0.00000 -2.72329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10421E+00 :EFG003: EFG = -1.80698 *10**21 V / m**2 V20 TOT/SRF= -1.56489 -0.02204 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90349 0.00000 0.00000 0.90349 0.00000 0.00000 0.00000 0.90349 0.00000 0.00000 0.90349 0.00000 0.00000 0.00000 -1.80698 0.00000 0.00000 -1.80698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54412E+00 :EFG004: EFG = 1.68459 *10**21 V / m**2 V20 TOT/SRF= 1.45890 0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84230 0.00000 0.00000 -0.84230 0.00000 0.00000 0.00000 -0.84230 0.00000 0.00000 -0.84230 0.00000 0.00000 0.00000 1.68459 0.00000 0.00000 1.68459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.090 0.000 0.000 777.090 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.774 0.000 0.000 -141.774 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454009E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3454009E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638181E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638181E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170798E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170798E-01 :DEN : DENSITY INTEGRALS = -11403.636076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45074 0.32783 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21383 -0.45074 -0.76309 v5,v5c,v5x -0.36624 0.32783 -0.69408 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78461 -0.59162 v5,v5c,v5x 0.19299 0.78461 -0.59162 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4813450 -3.4813450 -3.4766300 -3.4766300 -3.4713479 :EIG00006: -3.4703311 -2.0988433 -2.0987766 -2.0979291 -2.0979005 :EIG00011: -2.0978295 -2.0978295 -2.0977759 -2.0977759 -2.0965886 :EIG00016: -2.0965812 -2.0874140 -2.0828131 -1.3190281 -1.2846418 :EIG00021: -0.7670705 -0.7670705 -0.7628739 -0.7593279 -0.7593279 :EIG00026: -0.7490536 -0.4058174 -0.3168412 0.0154937 0.0180713 :EIG00031: 0.0180713 0.0389326 0.1084576 0.1084576 0.1359985 :EIG00036: 0.1770715 0.2083690 0.2083690 0.2542076 0.2781867 :EIG00041: 0.2781867 0.3572496 0.3937903 0.3970695 0.4235342 :EIG00046: 0.4235342 0.4410348 0.5194451 0.6263060 0.6263060 :EIG00051: 0.6773191 0.6781859 0.7128788 0.7240998 0.8581381 :EIG00056: 0.8862018 0.9140764 0.9263509 0.9318210 0.9535310 :EIG00061: 0.9535310 0.9552888 0.9751678 0.9751678 1.0668468 :EIG00066: 1.0668468 1.0900847 1.1744577 1.2648664 1.2648664 :EIG00071: 1.2709287 1.3247252 1.4005411 1.4473241 1.4525232 :EIG00076: 1.4525232 1.4640867 1.4640867 1.5432000 1.6151581 :EIG00081: 1.6231610 1.7366951 1.7366951 1.7553356 1.8073874 :EIG00086: 1.8137560 1.8137560 1.8223364 1.8754317 1.9959598 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201252 0.241339 2.00000000 :BAN00039: 39 0.216485 0.298026 2.00000000 :BAN00040: 40 0.235225 0.298026 2.00000000 :BAN00041: 41 0.267903 0.326172 2.00000000 :BAN00042: 42 0.299664 0.358976 2.00000000 :BAN00043: 43 0.306083 0.397052 2.00000000 :BAN00044: 44 0.306083 0.400560 2.00000000 :BAN00045: 45 0.358924 0.423708 1.93095303 :BAN00046: 46 0.360074 0.423708 1.90182031 :BAN00047: 47 0.380917 0.522161 0.08656677 :BAN00048: 48 0.380917 0.534674 0.08064351 :BAN00049: 49 0.466246 0.626306 0.00000000 :BAN00050: 50 0.466246 0.626306 0.00000000 :BAN00051: 51 0.661985 0.781628 0.00000000 :BAN00052: 52 0.678186 0.807617 0.00000000 :BAN00053: 53 0.712879 0.835472 0.00000000 Energy to separate low and high energystates: -0.04911 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90587 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1866 0.0269 2.1231 4.3114 0.0000 1.2968 1.2617 1.1732 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4370 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1852 0.3709 0.2156 6.1126 0.3408 0.0207 0.2577 :VZZ001: EFG INSIDE SPHERE 1 = 0.627661 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0104 0.5473 1.0653 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5233 9.9589 -2.0977 0.0003 -2.0075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1988 1.6009 0.2178 0.0566 0.3274 0.0100 0.3399 :VZZ002: EFG INSIDE SPHERE 2 = -2.788158 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0187 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0798 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1406 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.783842 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496788 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1756 5.3889 0.0554 0.0098 0.1717 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.616955 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.111301141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.376222242 Ry :2S 001: 2S -59.300595345 Ry :2PP001: 2P* -51.002795164 Ry :2P 001: 2P -50.085373568 Ry :3S 001: 3S -5.969816517 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.048 0.000 0.000 -602.048 :1S 002: 1S -860.201382744 Ry :2S 002: 2S -108.334445744 Ry :2PP002: 2P* -96.690908425 Ry :2P 002: 2P -94.003635905 Ry :3S 002: 3S -13.091734789 Ry :3PP002: 3P* -9.180705381 Ry :3P 002: 3P -8.811665198 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.623 0.000 0.000 143.623 :1S 003: 1S -1169.979498214 Ry :2S 003: 2S -157.590309492 Ry :2PP003: 2P* -143.328546115 Ry :2P 003: 2P -138.300538705 Ry :3S 003: 3S -23.589016952 Ry :3PP003: 3P* -18.410238448 Ry :3P 003: 3P -17.639470556 Ry :3DD003: 3D* -8.552643076 Ry :3D 003: 3D -8.418147309 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733674079 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941060 0.000000 14883.108759 14889.049819 :RTO002: 2 38.934182 0.000000 34991.549214 35030.483396 :RTO003: 3 135.809325 0.000000 59854.014762 59989.824087 :RTO004: 4 23.399103 0.000000 439.210940 462.610044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1888725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0499735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187084 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381988 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1865780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174708 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379370 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002099 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000715 :DIS : CHARGE DISTANCE ( 0.0043221 for atom 1 spin 1) 0.0014354 :BIG check (qbig,qrms,qtot) 0.144D-02 0.158D-02 0.144D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15042 DISTAN 0.0003417 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0011282 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.548D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.9802 Expected 0.0456 Next 0.0469 All 0.9579 :INFO : Bounds 0.743D-01 0.200D+00 0.213D+01 0.743D-01 :DIRM : MEMORY 8/8 RESCALE 5.481 RED 0.980 PRED 0.046 NEXT 0.047 :INFO : DMIXM and Projections 0.743D-01 0.469D-01 :DIRP : |BROYD|= 0.857D-04 |PRATT|= 0.538D-03 ANGLE= 74.1 DEGREES :DIRB : |BROYD|= 0.259D-03 |PRATT|= 0.355D-02 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1865843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174725 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379367 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711507 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.042 0.000 0.000 175.042 partial forces :FOR003: 3.ATOM 1.849 0.000 0.000 1.849 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.042 partial forces :FCA003: 3.ATOM 0.000 0.000 1.849 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.042000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.849000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE834:834. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40781E+00 :EFG001: EFG = 0.76606 *10**21 V / m**2 V20 TOT/SRF= 0.66343 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38303 0.00000 0.00000 -0.38303 0.00000 0.00000 0.00000 -0.38303 0.00000 0.00000 -0.38303 0.00000 0.00000 0.00000 0.76606 0.00000 0.00000 0.76606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.72358 *10**21 V / m**2 V20 TOT/SRF= -2.35869 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36179 0.00000 0.00000 1.36179 0.00000 0.00000 0.00000 1.36179 0.00000 0.00000 1.36179 0.00000 0.00000 0.00000 -2.72358 0.00000 0.00000 -2.72358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10421E+00 :EFG003: EFG = -1.80727 *10**21 V / m**2 V20 TOT/SRF= -1.56514 -0.02204 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90364 0.00000 0.00000 0.90364 0.00000 0.00000 0.00000 0.90364 0.00000 0.00000 0.90364 0.00000 0.00000 0.00000 -1.80727 0.00000 0.00000 -1.80727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54412E+00 :EFG004: EFG = 1.68470 *10**21 V / m**2 V20 TOT/SRF= 1.45899 0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84235 0.00000 0.00000 -0.84235 0.00000 0.00000 0.00000 -0.84235 0.00000 0.00000 -0.84235 0.00000 0.00000 0.00000 1.68470 0.00000 0.00000 1.68470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.106 0.000 0.000 777.106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.859 0.000 0.000 -141.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3453842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3453842E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638193E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170804E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170804E-01 :DEN : DENSITY INTEGRALS = -11403.635370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45075 0.32784 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21384 -0.45075 -0.76309 v5,v5c,v5x -0.36624 0.32784 -0.69408 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78461 -0.59162 v5,v5c,v5x 0.19299 0.78461 -0.59162 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4813645 -3.4813645 -3.4766495 -3.4766495 -3.4713565 :EIG00006: -3.4703397 -2.0988440 -2.0987773 -2.0979298 -2.0979012 :EIG00011: -2.0978302 -2.0978302 -2.0977766 -2.0977766 -2.0965893 :EIG00016: -2.0965819 -2.0874117 -2.0828108 -1.3190252 -1.2846389 :EIG00021: -0.7670682 -0.7670682 -0.7628716 -0.7593256 -0.7593256 :EIG00026: -0.7490514 -0.4058207 -0.3168436 0.0154958 0.0180742 :EIG00031: 0.0180742 0.0389354 0.1084605 0.1084605 0.1359946 :EIG00036: 0.1770624 0.2083618 0.2083618 0.2541913 0.2781808 :EIG00041: 0.2781808 0.3572415 0.3937839 0.3970505 0.4235254 :EIG00046: 0.4235254 0.4410155 0.5194426 0.6263008 0.6263008 :EIG00051: 0.6773182 0.6781853 0.7128795 0.7240911 0.8581388 :EIG00056: 0.8862040 0.9140773 0.9263530 0.9318182 0.9535296 :EIG00061: 0.9535296 0.9552897 0.9751684 0.9751684 1.0668469 :EIG00066: 1.0668469 1.0900847 1.1744568 1.2648659 1.2648659 :EIG00071: 1.2709270 1.3247259 1.4005369 1.4473228 1.4525203 :EIG00076: 1.4525203 1.4640867 1.4640867 1.5431965 1.6151569 :EIG00081: 1.6231610 1.7366946 1.7366946 1.7553351 1.8073876 :EIG00086: 1.8137550 1.8137550 1.8223371 1.8754307 1.9959595 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201245 0.241333 2.00000000 :BAN00039: 39 0.216477 0.298021 2.00000000 :BAN00040: 40 0.235217 0.298021 2.00000000 :BAN00041: 41 0.267896 0.326157 2.00000000 :BAN00042: 42 0.299653 0.358968 2.00000000 :BAN00043: 43 0.306073 0.397033 2.00000000 :BAN00044: 44 0.306073 0.400554 2.00000000 :BAN00045: 45 0.358914 0.423699 1.93095927 :BAN00046: 46 0.360065 0.423699 1.90182650 :BAN00047: 47 0.380905 0.522155 0.08656867 :BAN00048: 48 0.380905 0.534669 0.08064556 :BAN00049: 49 0.466232 0.626301 0.00000000 :BAN00050: 50 0.466232 0.626301 0.00000000 :BAN00051: 51 0.661986 0.781626 0.00000000 :BAN00052: 52 0.678185 0.807616 0.00000000 :BAN00053: 53 0.712880 0.835469 0.00000000 Energy to separate low and high energystates: -0.04910 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90586 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1867 0.0269 2.1231 4.3114 0.0000 1.2968 1.2617 1.1732 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4370 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1851 0.3709 0.2156 6.1127 0.3408 0.0207 0.2577 :VZZ001: EFG INSIDE SPHERE 1 = 0.630801 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0104 0.5473 1.0653 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5233 9.9589 -2.0977 0.0003 -2.0075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1987 1.6008 0.2178 0.0566 0.3274 0.0100 0.3399 :VZZ002: EFG INSIDE SPHERE 2 = -2.787767 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0187 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1405 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.783830 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496786 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1756 5.3889 0.0554 0.0098 0.1717 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.617004 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.111646517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.376248182 Ry :2S 001: 2S -59.300620134 Ry :2PP001: 2P* -51.002820259 Ry :2P 001: 2P -50.085398633 Ry :3S 001: 3S -5.969832852 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.046 0.000 0.000 -602.046 :1S 002: 1S -860.201380007 Ry :2S 002: 2S -108.334444076 Ry :2PP002: 2P* -96.690906550 Ry :2P 002: 2P -94.003634058 Ry :3S 002: 3S -13.091735428 Ry :3PP002: 3P* -9.180706018 Ry :3P 002: 3P -8.811665866 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.696 0.000 0.000 143.696 :1S 003: 1S -1169.979495025 Ry :2S 003: 2S -157.590306463 Ry :2PP003: 2P* -143.328543052 Ry :2P 003: 2P -138.300535648 Ry :3S 003: 3S -23.589014432 Ry :3PP003: 3P* -18.410235922 Ry :3P 003: 3P -17.639468042 Ry :3DD003: 3D* -8.552640531 Ry :3D 003: 3D -8.418144768 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733672039 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941089 0.000000 14883.108937 14889.050026 :RTO002: 2 38.934189 0.000000 34991.549147 35030.483336 :RTO003: 3 135.809286 0.000000 59854.014748 59989.824033 :RTO004: 4 23.399104 0.000000 439.210942 462.610045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1887663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0500574 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186856 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381930 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967861 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1865843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174725 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379367 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000704 :DIS : CHARGE DISTANCE ( 0.0042394 for atom 1 spin 1) 0.0014076 :BIG check (qbig,qrms,qtot) 0.141D-02 0.155D-02 0.141D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15043 DISTAN 0.0003378 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0011047 :REDuction and DMIX in Broyd: 1.0969 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9838 Expected 0.0469 Next 0.0415 All 0.9794 :INFO : Bounds 0.758D-01 0.200D+00 0.241D+01 0.758D-01 :DIRM : MEMORY 8/8 RESCALE 5.538 RED 0.984 PRED 0.047 NEXT 0.041 :INFO : DMIXM and Projections 0.758D-01 0.415D-01 :DIRP : |BROYD|= 0.358D-03 |PRATT|= 0.548D-03 ANGLE= 51.1 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.355D-02 ANGLE= 56.7 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1866569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174935 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379410 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711525 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.060 0.000 0.000 175.060 partial forces :FOR003: 3.ATOM 1.837 0.000 0.000 1.837 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.060 partial forces :FCA003: 3.ATOM 0.000 0.000 1.837 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.060000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.837000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE835:835. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.74799 *10**21 V / m**2 V20 TOT/SRF= 0.64777 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37399 0.00000 0.00000 -0.37399 0.00000 0.00000 0.00000 -0.37399 0.00000 0.00000 -0.37399 0.00000 0.00000 0.00000 0.74799 0.00000 0.00000 0.74799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.72636 *10**21 V / m**2 V20 TOT/SRF= -2.36110 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36318 0.00000 0.00000 1.36318 0.00000 0.00000 0.00000 1.36318 0.00000 0.00000 1.36318 0.00000 0.00000 0.00000 -2.72636 0.00000 0.00000 -2.72636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10423E+00 :EFG003: EFG = -1.80788 *10**21 V / m**2 V20 TOT/SRF= -1.56567 -0.02203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90394 0.00000 0.00000 0.90394 0.00000 0.00000 0.00000 0.90394 0.00000 0.00000 0.90394 0.00000 0.00000 0.00000 -1.80788 0.00000 0.00000 -1.80788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54414E+00 :EFG004: EFG = 1.68487 *10**21 V / m**2 V20 TOT/SRF= 1.45914 0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84244 0.00000 0.00000 -0.84244 0.00000 0.00000 0.00000 -0.84244 0.00000 0.00000 -0.84244 0.00000 0.00000 0.00000 1.68487 0.00000 0.00000 1.68487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.232 0.000 0.000 777.232 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.256 0.000 0.000 -142.256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039112E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3452740E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3452740E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638191E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170824E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170824E-01 :DEN : DENSITY INTEGRALS = -11403.634154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45083 0.32786 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21391 -0.45083 -0.76308 v5,v5c,v5x -0.36622 0.32786 -0.69408 :VZERY:v0,v0c,v0x -0.70559 0.00000 -0.70559 v5,v5c,v5x -0.70559 0.00000 -0.70559 :VZERX:v0,v0c,v0x 0.19299 0.78461 -0.59162 v5,v5c,v5x 0.19299 0.78461 -0.59162 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4830 E(BOTTOM)= -3.519 E(TOP)= -3.447 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4814688 -3.4814688 -3.4767541 -3.4767541 -3.4714059 :EIG00006: -3.4703891 -2.0988305 -2.0987638 -2.0979161 -2.0978875 :EIG00011: -2.0978165 -2.0978165 -2.0977629 -2.0977629 -2.0965754 :EIG00016: -2.0965680 -2.0873930 -2.0827922 -1.3190075 -1.2846213 :EIG00021: -0.7670497 -0.7670497 -0.7628542 -0.7593072 -0.7593072 :EIG00026: -0.7490343 -0.4058377 -0.3168538 0.0155090 0.0180924 :EIG00031: 0.0180924 0.0389528 0.1084778 0.1084778 0.1359731 :EIG00036: 0.1770130 0.2083201 0.2083201 0.2541006 0.2781476 :EIG00041: 0.2781476 0.3571936 0.3937475 0.3969475 0.4234750 :EIG00046: 0.4234750 0.4409109 0.5194311 0.6262736 0.6262736 :EIG00051: 0.6773143 0.6781838 0.7128841 0.7240454 0.8581459 :EIG00056: 0.8862205 0.9140861 0.9263685 0.9318016 0.9535225 :EIG00061: 0.9535225 0.9552973 0.9751741 0.9751741 1.0668494 :EIG00066: 1.0668494 1.0900845 1.1744533 1.2648654 1.2648654 :EIG00071: 1.2709196 1.3247342 1.4005147 1.4473154 1.4525040 :EIG00076: 1.4525040 1.4640894 1.4640894 1.5431770 1.6151503 :EIG00081: 1.6231617 1.7366927 1.7366927 1.7553342 1.8073913 :EIG00086: 1.8137510 1.8137510 1.8223416 1.8754253 1.9959610 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.201207 0.241303 2.00000000 :BAN00039: 39 0.216436 0.297990 2.00000000 :BAN00040: 40 0.235177 0.297990 2.00000000 :BAN00041: 41 0.267857 0.326078 2.00000000 :BAN00042: 42 0.299590 0.358917 2.00000000 :BAN00043: 43 0.306015 0.396945 2.00000000 :BAN00044: 44 0.306015 0.400519 2.00000000 :BAN00045: 45 0.358860 0.423649 1.93097563 :BAN00046: 46 0.360011 0.423649 1.90183468 :BAN00047: 47 0.380840 0.522119 0.08655509 :BAN00048: 48 0.380840 0.534642 0.08063404 :BAN00049: 49 0.466154 0.626274 0.00000000 :BAN00050: 50 0.466154 0.626274 0.00000000 :BAN00051: 51 0.661994 0.781617 0.00000000 :BAN00052: 52 0.678184 0.807614 0.00000000 :BAN00053: 53 0.712884 0.835458 0.00000000 Energy to separate low and high energystates: -0.04909 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90580 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50426 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051429 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3958 6.4346 6.1872 0.0269 2.1231 4.3114 0.0000 1.2968 1.2620 1.1734 2.4550 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0897 -0.3763 6.0636 -3.4371 0.0740 -0.3628 0.0062 -0.5884 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1851 0.3709 0.2155 6.1132 0.3408 0.0207 0.2576 :VZZ001: EFG INSIDE SPHERE 1 = 0.646432 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5472 1.0652 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1003 -0.3332 0.0117 -0.5233 9.9589 -2.0977 0.0003 -2.0074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0784 0.1987 1.6007 0.2178 0.0566 0.3273 0.0100 0.3398 :VZZ002: EFG INSIDE SPHERE 2 = -2.785370 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538320 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0187 0.0261 0.0278 0.0773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1405 0.1552 0.1149 0.1452 0.1683 0.0109 0.1196 :VZZ003: EFG INSIDE SPHERE 3 = -1.783668 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496775 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4741 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9180 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1755 5.3889 0.0554 0.0098 0.1716 0.0026 0.1454 :VZZ004: EFG INSIDE SPHERE 4 = 1.617286 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.113088176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.376324413 Ry :2S 001: 2S -59.300713937 Ry :2PP001: 2P* -51.002912114 Ry :2P 001: 2P -50.085490655 Ry :3S 001: 3S -5.969920986 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.062 0.000 0.000 -602.062 :1S 002: 1S -860.201332923 Ry :2S 002: 2S -108.334406193 Ry :2PP002: 2P* -96.690866921 Ry :2P 002: 2P -94.003594660 Ry :3S 002: 3S -13.091720213 Ry :3PP002: 3P* -9.180690977 Ry :3P 002: 3P -8.811651230 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.022 0.000 0.000 144.022 :1S 003: 1S -1169.979473925 Ry :2S 003: 2S -157.590285532 Ry :2PP003: 2P* -143.328522105 Ry :2P 003: 2P -138.300514704 Ry :3S 003: 3S -23.588993851 Ry :3PP003: 3P* -18.410215348 Ry :3P 003: 3P -17.639447487 Ry :3DD003: 3D* -8.552619986 Ry :3D 003: 3D -8.418124230 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733661587 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941320 0.000000 14883.109029 14889.050349 :RTO002: 2 38.934045 0.000000 34991.548433 35030.482478 :RTO003: 3 135.808966 0.000000 59854.014735 59989.823701 :RTO004: 4 23.399116 0.000000 439.210952 462.610068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1881814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0505410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8185413 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381572 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1866569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174935 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379410 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0037779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009682 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001749 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000701 :DIS : CHARGE DISTANCE ( 0.0037779 for atom 1 spin 1) 0.0012478 :BIG check (qbig,qrms,qtot) 0.126D-02 0.138D-02 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0003107 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0009803 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.600D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9038 Expected 0.0415 Next 0.1755 All 0.8883 :INFO : Bounds 0.854D-01 0.200D+00 0.570D+00 0.854D-01 :DIRM : MEMORY 8/8 RESCALE 6.003 RED 0.904 PRED 0.041 NEXT 0.175 :INFO : DMIXM and Projections 0.854D-01 0.175D+00 :DIRP : |BROYD|= 0.241D-02 |PRATT|= 0.615D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.866D-02 |PRATT|= 0.356D-02 ANGLE= 50.3 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1872650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379539 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.711634 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.170 0.000 0.000 175.170 partial forces :FOR003: 3.ATOM 1.766 0.000 0.000 1.766 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.170 partial forces :FCA003: 3.ATOM 0.000 0.000 1.766 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.170000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.766000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE836:836. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40761E+00 :EFG001: EFG = 0.63210 *10**21 V / m**2 V20 TOT/SRF= 0.54741 -0.03357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31605 0.00000 0.00000 -0.31605 0.00000 0.00000 0.00000 -0.31605 0.00000 0.00000 -0.31605 0.00000 0.00000 0.00000 0.63210 0.00000 0.00000 0.63210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.75453 *10**21 V / m**2 V20 TOT/SRF= -2.38549 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37726 0.00000 0.00000 1.37726 0.00000 0.00000 0.00000 1.37726 0.00000 0.00000 1.37726 0.00000 0.00000 0.00000 -2.75453 0.00000 0.00000 -2.75453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.80984 *10**21 V / m**2 V20 TOT/SRF= -1.56736 -0.02203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90492 0.00000 0.00000 0.90492 0.00000 0.00000 0.00000 0.90492 0.00000 0.00000 0.90492 0.00000 0.00000 0.00000 -1.80984 0.00000 0.00000 -1.80984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68479 *10**21 V / m**2 V20 TOT/SRF= 1.45907 0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84240 0.00000 0.00000 -0.84240 0.00000 0.00000 0.00000 -0.84240 0.00000 0.00000 -0.84240 0.00000 0.00000 0.00000 1.68479 0.00000 0.00000 1.68479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.536 0.000 0.000 778.536 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.733 0.000 0.000 -143.733 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037102E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037102E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638173E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638173E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170945E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170945E-01 :DEN : DENSITY INTEGRALS = -11403.619871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45134 0.32797 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21439 -0.45134 -0.76305 v5,v5c,v5x -0.36611 0.32797 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19299 0.78462 -0.59163 v5,v5c,v5x 0.19299 0.78462 -0.59163 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4822062 -3.4822062 -3.4774928 -3.4774928 -3.4717474 :EIG00006: -3.4707307 -2.0987600 -2.0986933 -2.0978446 -2.0978160 :EIG00011: -2.0977374 -2.0977374 -2.0976837 -2.0976837 -2.0964926 :EIG00016: -2.0964851 -2.0872953 -2.0826950 -1.3189070 -1.2845211 :EIG00021: -0.7669547 -0.7669547 -0.7627601 -0.7592123 -0.7592123 :EIG00026: -0.7489413 -0.4059276 -0.3169073 0.0155821 0.0181945 :EIG00031: 0.0181945 0.0390510 0.1085759 0.1085759 0.1358460 :EIG00036: 0.1766882 0.2080451 0.2080451 0.2534821 0.2779358 :EIG00041: 0.2779358 0.3568700 0.3934999 0.3962304 0.4231376 :EIG00046: 0.4231376 0.4401789 0.5193561 0.6260846 0.6260846 :EIG00051: 0.6772791 0.6781807 0.7129097 0.7237381 0.8581827 :EIG00056: 0.8863065 0.9141377 0.9264504 0.9316981 0.9534786 :EIG00061: 0.9534786 0.9553405 0.9752045 0.9752045 1.0668608 :EIG00066: 1.0668608 1.0900816 1.1744270 1.2648612 1.2648612 :EIG00071: 1.2708784 1.3247853 1.4003675 1.4472776 1.4524060 :EIG00076: 1.4524060 1.4641008 1.4641008 1.5430726 1.6151027 :EIG00081: 1.6231670 1.7366830 1.7366830 1.7553127 1.8074158 :EIG00086: 1.8137270 1.8137270 1.8223623 1.8754020 1.9959718 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200964 0.241102 2.00000000 :BAN00039: 39 0.216161 0.297804 2.00000000 :BAN00040: 40 0.234909 0.297804 2.00000000 :BAN00041: 41 0.267600 0.325531 2.00000000 :BAN00042: 42 0.299172 0.358576 2.00000000 :BAN00043: 43 0.305632 0.396228 2.00000000 :BAN00044: 44 0.305632 0.400287 2.00000000 :BAN00045: 45 0.358489 0.423312 1.93108500 :BAN00046: 46 0.359646 0.423312 1.90187362 :BAN00047: 47 0.380392 0.521880 0.08647974 :BAN00048: 48 0.380392 0.534459 0.08056164 :BAN00049: 49 0.465614 0.626085 0.00000000 :BAN00050: 50 0.465614 0.626085 0.00000000 :BAN00051: 51 0.662035 0.781552 0.00000000 :BAN00052: 52 0.678181 0.807603 0.00000000 :BAN00053: 53 0.712910 0.835375 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90540 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50382 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4345 6.1906 0.0269 2.1230 4.3114 0.0000 1.2965 1.2640 1.1746 2.4555 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4377 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3061 0.1849 0.3708 0.2153 6.1165 0.3403 0.0207 0.2574 :VZZ001: EFG INSIDE SPHERE 1 = 0.759660 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818335 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0026 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0976 0.0003 -2.0071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1985 1.5997 0.2176 0.0566 0.3268 0.0100 0.3394 :VZZ002: EFG INSIDE SPHERE 2 = -2.766311 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0187 0.0261 0.0277 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1404 0.1552 0.1149 0.1450 0.1680 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.782415 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1714 0.0026 0.1452 :VZZ004: EFG INSIDE SPHERE 4 = 1.619162 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.124002763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4323369578 = 26.2108203132 sum_i Sigma_oo(i)*n(i)/2= 82.1508853674 *n/2= 82.0595486761 :EORB -0.680187636486 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.376912981 Ry :2S 001: 2S -59.301424703 Ry :2PP001: 2P* -51.003609924 Ry :2P 001: 2P -50.086189563 Ry :3S 001: 3S -5.970546239 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.568 0.000 0.000 -602.568 :1S 002: 1S -860.201094608 Ry :2S 002: 2S -108.334208599 Ry :2PP002: 2P* -96.690661284 Ry :2P 002: 2P -94.003390088 Ry :3S 002: 3S -13.091635975 Ry :3PP002: 3P* -9.180607671 Ry :3P 002: 3P -8.811570015 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.161 0.000 0.000 145.161 :1S 003: 1S -1169.979361528 Ry :2S 003: 2S -157.590174298 Ry :2PP003: 2P* -143.328410805 Ry :2P 003: 2P -138.300403421 Ry :3S 003: 3S -23.588883939 Ry :3PP003: 3P* -18.410105499 Ry :3P 003: 3P -17.639337749 Ry :3DD003: 3D* -8.552510415 Ry :3D 003: 3D -8.418014697 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733595064 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942589 0.000000 14883.110557 14889.053146 :RTO002: 2 38.933070 0.000000 34991.544909 35030.477979 :RTO003: 3 135.807024 0.000000 59854.014637 59989.821661 :RTO004: 4 23.399139 0.000000 439.211003 462.610143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1840253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175266 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379291 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1872650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379539 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000295 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001065 :DIS : CHARGE DISTANCE ( 0.0005590 for atom 1 spin 1) 0.0002266 :BIG check (qbig,qrms,qtot) 0.186D-03 0.215D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15065 DISTAN 0.0001693 :CHARG: CLM CHARGE TOTAL 5.64580 DISTAN 0.0001638 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.534D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.4030 Expected 0.1755 Next 0.6765 All 0.1852 :INFO : Bounds 0.171D+00 0.200D+00 0.148D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 5.337 RED 0.403 PRED 0.175 NEXT 0.677 :INFO : DMIXM and Projections 0.148D+00 0.677D+00 :DIRP : |BROYD|= 0.745D-03 |PRATT|= 0.516D-03 ANGLE= 56.1 DEGREES :DIRB : |BROYD|= 0.242D-02 |PRATT|= 0.114D-02 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1872793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379298 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.712380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.968 0.000 0.000 175.968 partial forces :FOR003: 3.ATOM 1.428 0.000 0.000 1.428 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.968 partial forces :FCA003: 3.ATOM 0.000 0.000 1.428 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.968000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.428000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE837:837. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40769E+00 :EFG001: EFG = 0.64029 *10**21 V / m**2 V20 TOT/SRF= 0.55450 -0.03345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32014 0.00000 0.00000 -0.32014 0.00000 0.00000 0.00000 -0.32014 0.00000 0.00000 -0.32014 0.00000 0.00000 0.00000 0.64029 0.00000 0.00000 0.64029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76492 *10**21 V / m**2 V20 TOT/SRF= -2.39449 -0.02303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38246 0.00000 0.00000 1.38246 0.00000 0.00000 0.00000 1.38246 0.00000 0.00000 1.38246 0.00000 0.00000 0.00000 -2.76492 0.00000 0.00000 -2.76492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.80797 *10**21 V / m**2 V20 TOT/SRF= -1.56575 -0.02205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90399 0.00000 0.00000 0.90399 0.00000 0.00000 0.00000 0.90399 0.00000 0.00000 0.90399 0.00000 0.00000 0.00000 -1.80797 0.00000 0.00000 -1.80797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68421 *10**21 V / m**2 V20 TOT/SRF= 1.45857 0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84210 0.00000 0.00000 -0.84210 0.00000 0.00000 0.00000 -0.84210 0.00000 0.00000 -0.84210 0.00000 0.00000 0.00000 1.68421 0.00000 0.00000 1.68421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.487 0.000 0.000 778.487 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.434 0.000 0.000 -142.434 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038507E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038507E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443311E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443311E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170947E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170947E-01 :DEN : DENSITY INTEGRALS = -11403.610073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45124 0.32793 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21431 -0.45124 -0.76307 v5,v5c,v5x -0.36615 0.32793 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78462 -0.59163 v5,v5c,v5x 0.19300 0.78462 -0.59163 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4821934 -3.4821934 -3.4774803 -3.4774803 -3.4717532 :EIG00006: -3.4707365 -2.0988025 -2.0987358 -2.0978869 -2.0978583 :EIG00011: -2.0977738 -2.0977738 -2.0977201 -2.0977201 -2.0965270 :EIG00016: -2.0965195 -2.0873394 -2.0827389 -1.3189357 -1.2845491 :EIG00021: -0.7669983 -0.7669983 -0.7627984 -0.7592561 -0.7592561 :EIG00026: -0.7489789 -0.4058946 -0.3168895 0.0155579 0.0181640 :EIG00031: 0.0181640 0.0390220 0.1085478 0.1085478 0.1358731 :EIG00036: 0.1767233 0.2080694 0.2080694 0.2535261 0.2779638 :EIG00041: 0.2779638 0.3568814 0.3935059 0.3962600 0.4231611 :EIG00046: 0.4231611 0.4402067 0.5193628 0.6260867 0.6260867 :EIG00051: 0.6772682 0.6781866 0.7128994 0.7237585 0.8581641 :EIG00056: 0.8862695 0.9141219 0.9264162 0.9317145 0.9534865 :EIG00061: 0.9534865 0.9553235 0.9751908 0.9751908 1.0668515 :EIG00066: 1.0668515 1.0900773 1.1744227 1.2648587 1.2648587 :EIG00071: 1.2708887 1.3247725 1.4003806 1.4472944 1.4524264 :EIG00076: 1.4524264 1.4640904 1.4640904 1.5431081 1.6151020 :EIG00081: 1.6231656 1.7366857 1.7366857 1.7552961 1.8074109 :EIG00086: 1.8137298 1.8137298 1.8223471 1.8754151 1.9959680 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200997 0.241123 2.00000000 :BAN00039: 39 0.216186 0.297846 2.00000000 :BAN00040: 40 0.234935 0.297846 2.00000000 :BAN00041: 41 0.267628 0.325564 2.00000000 :BAN00042: 42 0.299204 0.358588 2.00000000 :BAN00043: 43 0.305653 0.396258 2.00000000 :BAN00044: 44 0.305653 0.400293 2.00000000 :BAN00045: 45 0.358504 0.423336 1.93107500 :BAN00046: 46 0.359661 0.423336 1.90185579 :BAN00047: 47 0.380409 0.521889 0.08650594 :BAN00048: 48 0.380409 0.534469 0.08056845 :BAN00049: 49 0.465634 0.626087 0.00000000 :BAN00050: 50 0.465634 0.626087 0.00000000 :BAN00051: 51 0.662018 0.781552 0.00000000 :BAN00052: 52 0.678187 0.807605 0.00000000 :BAN00053: 53 0.712899 0.835376 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90542 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50371 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4344 6.1880 0.0269 2.1230 4.3114 0.0000 1.3014 1.2689 1.1729 2.4448 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4377 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1139 0.3403 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.873298 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.612110.0155 0.0104 0.5471 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6003 0.2175 0.0566 0.3268 0.0100 0.3395 :VZZ002: EFG INSIDE SPHERE 2 = -2.788797 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538257 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1680 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.795458 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496764 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1713 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.615798 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.126112341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377121212 Ry :2S 001: 2S -59.301558288 Ry :2PP001: 2P* -51.003754417 Ry :2P 001: 2P -50.086333065 Ry :3S 001: 3S -5.970544661 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.640 0.000 0.000 -602.640 :1S 002: 1S -860.201225220 Ry :2S 002: 2S -108.334312718 Ry :2PP002: 2P* -96.690770284 Ry :2P 002: 2P -94.003498440 Ry :3S 002: 3S -13.091678840 Ry :3PP002: 3P* -9.180649978 Ry :3P 002: 3P -8.811611196 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.052 0.000 0.000 144.052 :1S 003: 1S -1169.979408613 Ry :2S 003: 2S -157.590221622 Ry :2PP003: 2P* -143.328458070 Ry :2P 003: 2P -138.300450696 Ry :3S 003: 3S -23.588931844 Ry :3PP003: 3P* -18.410153380 Ry :3P 003: 3P -17.639385632 Ry :3DD003: 3D* -8.552558218 Ry :3D 003: 3D -8.418062499 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733599149 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943699 0.000000 14883.113511 14889.057211 :RTO002: 2 38.934876 0.000000 34991.546893 35030.481769 :RTO003: 3 135.808659 0.000000 59854.014612 59989.823271 :RTO004: 4 23.399179 0.000000 439.210975 462.610154 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1874039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0513030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380941 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1872793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379298 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006313 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001443 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000853 :DIS : CHARGE DISTANCE ( 0.0028755 for atom 1 spin 1) 0.0009341 :BIG check (qbig,qrms,qtot) 0.959D-03 0.104D-02 0.934D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15066 DISTAN 0.0003544 :CHARG: CLM CHARGE TOTAL 5.64580 DISTAN 0.0009667 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 4.4281 Expected 0.6765 Next 0.1392 All 5.3532 :INFO : Bounds 0.739D-01 0.200D+00 0.718D+00 0.739D-01 :DIRM : MEMORY 8/8 RESCALE 5.293 RED 4.428 PRED 0.677 NEXT 0.139 :INFO : DMIXM and Projections 0.739D-01 0.139D+00 :DIRP : |BROYD|= 0.756D-03 |PRATT|= 0.536D-03 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.304D-02 ANGLE= 111.5 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1872360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175746 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.847 0.000 0.000 175.847 partial forces :FOR003: 3.ATOM 1.618 0.000 0.000 1.618 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.847 partial forces :FCA003: 3.ATOM 0.000 0.000 1.618 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.618000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE838:838. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.60976 *10**21 V / m**2 V20 TOT/SRF= 0.52807 -0.03355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30488 0.00000 0.00000 -0.30488 0.00000 0.00000 0.00000 -0.30488 0.00000 0.00000 -0.30488 0.00000 0.00000 0.00000 0.60976 0.00000 0.00000 0.60976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.75792 *10**21 V / m**2 V20 TOT/SRF= -2.38843 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37896 0.00000 0.00000 1.37896 0.00000 0.00000 0.00000 1.37896 0.00000 0.00000 1.37896 0.00000 0.00000 0.00000 -2.75792 0.00000 0.00000 -2.75792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.81140 *10**21 V / m**2 V20 TOT/SRF= -1.56871 -0.02204 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90570 0.00000 0.00000 0.90570 0.00000 0.00000 0.00000 0.90570 0.00000 0.00000 0.90570 0.00000 0.00000 0.00000 -1.81140 0.00000 0.00000 -1.81140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54424E+00 :EFG004: EFG = 1.68543 *10**21 V / m**2 V20 TOT/SRF= 1.45963 0.05167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84272 0.00000 0.00000 -0.84272 0.00000 0.00000 0.00000 -0.84272 0.00000 0.00000 -0.84272 0.00000 0.00000 0.00000 1.68543 0.00000 0.00000 1.68543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.927 0.000 0.000 777.927 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.466 0.000 0.000 -143.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036426E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170986E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170986E-01 :DEN : DENSITY INTEGRALS = -11403.611369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45131 0.32794 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21436 -0.45131 -0.76305 v5,v5c,v5x -0.36614 0.32794 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78462 -0.59163 v5,v5c,v5x 0.19300 0.78462 -0.59163 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4822329 -3.4822329 -3.4775198 -3.4775198 -3.4717290 :EIG00006: -3.4707123 -2.0988025 -2.0987358 -2.0978870 -2.0978584 :EIG00011: -2.0977792 -2.0977792 -2.0977255 -2.0977255 -2.0965343 :EIG00016: -2.0965268 -2.0873215 -2.0827210 -1.3189242 -1.2845379 :EIG00021: -0.7669800 -0.7669800 -0.7627821 -0.7592378 -0.7592378 :EIG00026: -0.7489629 -0.4059165 -0.3169049 0.0155660 0.0181767 :EIG00031: 0.0181767 0.0390334 0.1085593 0.1085593 0.1358553 :EIG00036: 0.1766880 0.2080580 0.2080580 0.2534760 0.2779481 :EIG00041: 0.2779481 0.3568858 0.3935077 0.3962097 0.4231488 :EIG00046: 0.4231488 0.4401572 0.5193506 0.6260831 0.6260831 :EIG00051: 0.6772757 0.6781798 0.7129077 0.7237321 0.8581705 :EIG00056: 0.8862854 0.9141243 0.9264310 0.9317072 0.9534780 :EIG00061: 0.9534780 0.9553286 0.9751961 0.9751961 1.0668521 :EIG00066: 1.0668521 1.0900830 1.1744197 1.2648544 1.2648544 :EIG00071: 1.2708772 1.3247727 1.4003685 1.4472871 1.4524138 :EIG00076: 1.4524138 1.4640915 1.4640915 1.5430878 1.6151012 :EIG00081: 1.6231653 1.7366830 1.7366830 1.7552998 1.8074096 :EIG00086: 1.8137231 1.8137231 1.8223558 1.8754093 1.9959625 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200970 0.241105 2.00000000 :BAN00039: 39 0.216172 0.297820 2.00000000 :BAN00040: 40 0.234912 0.297820 2.00000000 :BAN00041: 41 0.267608 0.325530 2.00000000 :BAN00042: 42 0.299182 0.358591 2.00000000 :BAN00043: 43 0.305642 0.396208 2.00000000 :BAN00044: 44 0.305642 0.400294 2.00000000 :BAN00045: 45 0.358498 0.423324 1.93105948 :BAN00046: 46 0.359653 0.423324 1.90184896 :BAN00047: 47 0.380402 0.521877 0.08649807 :BAN00048: 48 0.380402 0.534452 0.08059350 :BAN00049: 49 0.465608 0.626083 0.00000000 :BAN00050: 50 0.465608 0.626083 0.00000000 :BAN00051: 51 0.662029 0.781549 0.00000000 :BAN00052: 52 0.678180 0.807601 0.00000000 :BAN00053: 53 0.712908 0.835371 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90540 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50369 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4344 6.1880 0.0269 2.1230 4.3114 0.0000 1.3012 1.2692 1.1730 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4377 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1140 0.3403 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.892514 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819039 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.612110.0155 0.0104 0.5471 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6003 0.2175 0.0566 0.3268 0.0100 0.3395 :VZZ002: EFG INSIDE SPHERE 2 = -2.789904 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538239 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1680 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.795716 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496766 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1713 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.615903 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.126496649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377102959 Ry :2S 001: 2S -59.301555469 Ry :2PP001: 2P* -51.003749792 Ry :2P 001: 2P -50.086328597 Ry :3S 001: 3S -5.970561876 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.213 0.000 0.000 -602.213 :1S 002: 1S -860.201187656 Ry :2S 002: 2S -108.334289489 Ry :2PP002: 2P* -96.690744465 Ry :2P 002: 2P -94.003472962 Ry :3S 002: 3S -13.091681599 Ry :3PP002: 3P* -9.180652750 Ry :3P 002: 3P -8.811614319 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.972 0.000 0.000 144.972 :1S 003: 1S -1169.979386465 Ry :2S 003: 2S -157.590200182 Ry :2PP003: 2P* -143.328436437 Ry :2P 003: 2P -138.300429095 Ry :3S 003: 3S -23.588913537 Ry :3PP003: 3P* -18.410135023 Ry :3P 003: 3P -17.639367341 Ry :3DD003: 3D* -8.552539694 Ry :3D 003: 3D -8.418043997 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733599841 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943906 0.000000 14883.113081 14889.056987 :RTO002: 2 38.935044 0.000000 34991.546091 35030.481135 :RTO003: 3 135.808512 0.000000 59854.014553 59989.823066 :RTO004: 4 23.399225 0.000000 439.210990 462.610215 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1873099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0513772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380768 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1872360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175746 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001244 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001103 :DIS : CHARGE DISTANCE ( 0.0028792 for atom 1 spin 1) 0.0009352 :BIG check (qbig,qrms,qtot) 0.960D-03 0.104D-02 0.935D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15075 DISTAN 0.0003636 :CHARG: CLM CHARGE TOTAL 5.64580 DISTAN 0.0009854 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0226 Expected 0.1392 Next 0.0995 All 1.0195 :INFO : Bounds 0.725D-01 0.200D+00 0.100D+01 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 5.235 RED 1.023 PRED 0.139 NEXT 0.100 :INFO : DMIXM and Projections 0.725D-01 0.995D-01 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.533D-03 ANGLE= 73.1 DEGREES :DIRB : |BROYD|= 0.254D-02 |PRATT|= 0.304D-02 ANGLE= 60.4 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1873792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379320 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966913 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.714 0.000 0.000 175.714 partial forces :FOR003: 3.ATOM 1.506 0.000 0.000 1.506 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.714 partial forces :FCA003: 3.ATOM 0.000 0.000 1.506 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.714000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.506000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE839:839. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.66581 *10**21 V / m**2 V20 TOT/SRF= 0.57660 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33290 0.00000 0.00000 -0.33290 0.00000 0.00000 0.00000 -0.33290 0.00000 0.00000 -0.33290 0.00000 0.00000 0.00000 0.66581 0.00000 0.00000 0.66581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77353 *10**21 V / m**2 V20 TOT/SRF= -2.40194 -0.02310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38676 0.00000 0.00000 1.38676 0.00000 0.00000 0.00000 1.38676 0.00000 0.00000 1.38676 0.00000 0.00000 0.00000 -2.77353 0.00000 0.00000 -2.77353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.80561 *10**21 V / m**2 V20 TOT/SRF= -1.56370 -0.02206 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90280 0.00000 0.00000 0.90280 0.00000 0.00000 0.00000 0.90280 0.00000 0.00000 0.90280 0.00000 0.00000 0.00000 -1.80561 0.00000 0.00000 -1.80561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68315 *10**21 V / m**2 V20 TOT/SRF= 1.45765 0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84157 0.00000 0.00000 -0.84157 0.00000 0.00000 0.00000 -0.84157 0.00000 0.00000 -0.84157 0.00000 0.00000 0.00000 1.68315 0.00000 0.00000 1.68315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.932 0.000 0.000 778.932 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.819 0.000 0.000 -141.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442502E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638151E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638151E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170913E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170913E-01 :DEN : DENSITY INTEGRALS = -11403.608634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45123 0.32793 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21430 -0.45123 -0.76307 v5,v5c,v5x -0.36615 0.32793 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78463 -0.59163 v5,v5c,v5x 0.19300 0.78463 -0.59163 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4822191 -3.4822191 -3.4775062 -3.4775062 -3.4718219 :EIG00006: -3.4708053 -2.0987906 -2.0987240 -2.0978746 -2.0978461 :EIG00011: -2.0977571 -2.0977571 -2.0977034 -2.0977034 -2.0965087 :EIG00016: -2.0965012 -2.0873407 -2.0827402 -1.3189324 -1.2845456 :EIG00021: -0.7670002 -0.7670002 -0.7627996 -0.7592580 -0.7592580 :EIG00026: -0.7489801 -0.4058861 -0.3168826 0.0155613 0.0181663 :EIG00031: 0.0181663 0.0390251 0.1085508 0.1085508 0.1358728 :EIG00036: 0.1767265 0.2080492 0.2080492 0.2535186 0.2779542 :EIG00041: 0.2779542 0.3568381 0.3934740 0.3962470 0.4231358 :EIG00046: 0.4231358 0.4401917 0.5193666 0.6260697 0.6260697 :EIG00051: 0.6772572 0.6781917 0.7128938 0.7237560 0.8581635 :EIG00056: 0.8862675 0.9141254 0.9264144 0.9317090 0.9534903 :EIG00061: 0.9534903 0.9553244 0.9751908 0.9751908 1.0668532 :EIG00066: 1.0668532 1.0900708 1.1744244 1.2648629 1.2648629 :EIG00071: 1.2708936 1.3247781 1.4003781 1.4472956 1.4524268 :EIG00076: 1.4524268 1.4640916 1.4640916 1.5431126 1.6150986 :EIG00081: 1.6231669 1.7366870 1.7366870 1.7552938 1.8074147 :EIG00086: 1.8137337 1.8137337 1.8223416 1.8754142 1.9959741 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200998 0.241121 2.00000000 :BAN00039: 39 0.216170 0.297848 2.00000000 :BAN00040: 40 0.234928 0.297848 2.00000000 :BAN00041: 41 0.267619 0.325545 2.00000000 :BAN00042: 42 0.299183 0.358545 2.00000000 :BAN00043: 43 0.305622 0.396245 2.00000000 :BAN00044: 44 0.305622 0.400264 2.00000000 :BAN00045: 45 0.358469 0.423311 1.93113167 :BAN00046: 46 0.359629 0.423311 1.90184670 :BAN00047: 47 0.380369 0.521876 0.08649822 :BAN00048: 48 0.380369 0.534469 0.08052341 :BAN00049: 49 0.465609 0.626070 0.00000000 :BAN00050: 50 0.465609 0.626070 0.00000000 :BAN00051: 51 0.662013 0.781547 0.00000000 :BAN00052: 52 0.678192 0.807608 0.00000000 :BAN00053: 53 0.712894 0.835373 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90540 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50369 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4343 6.1883 0.0269 2.1230 4.3114 0.0000 1.3015 1.2688 1.1728 2.4451 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4377 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1142 0.3403 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.859556 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818965 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.612010.0155 0.0104 0.5471 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6003 0.2175 0.0566 0.3268 0.0100 0.3395 :VZZ002: EFG INSIDE SPHERE 2 = -2.786450 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1680 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.795199 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496754 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1713 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.615916 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.126604913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377177758 Ry :2S 001: 2S -59.301612475 Ry :2PP001: 2P* -51.003808710 Ry :2P 001: 2P -50.086387349 Ry :3S 001: 3S -5.970586838 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.961 0.000 0.000 -602.961 :1S 002: 1S -860.201221482 Ry :2S 002: 2S -108.334304048 Ry :2PP002: 2P* -96.690762553 Ry :2P 002: 2P -94.003490587 Ry :3S 002: 3S -13.091663063 Ry :3PP002: 3P* -9.180634360 Ry :3P 002: 3P -8.811595568 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.493 0.000 0.000 143.493 :1S 003: 1S -1169.979415902 Ry :2S 003: 2S -157.590227622 Ry :2PP003: 2P* -143.328464382 Ry :2P 003: 2P -138.300456955 Ry :3S 003: 3S -23.588933279 Ry :3PP003: 3P* -18.410154888 Ry :3P 003: 3P -17.639387044 Ry :3DD003: 3D* -8.552559947 Ry :3D 003: 3D -8.418064196 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733588095 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943677 0.000000 14883.113826 14889.057503 :RTO002: 2 38.934602 0.000000 34991.547060 35030.481662 :RTO003: 3 135.808545 0.000000 59854.014731 59989.823276 :RTO004: 4 23.399144 0.000000 439.210964 462.610108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1871029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181559 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380836 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1873792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379320 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966913 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005479 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001378 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0025698 for atom 1 spin 1) 0.0008309 :BIG check (qbig,qrms,qtot) 0.857D-03 0.931D-03 0.831D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15057 DISTAN 0.0003423 :CHARG: CLM CHARGE TOTAL 5.64580 DISTAN 0.0008974 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.517D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.9261 Expected 0.0995 Next 0.1074 All 0.9116 :INFO : Bounds 0.795D-01 0.200D+00 0.931D+00 0.795D-01 :DIRM : MEMORY 8/8 RESCALE 5.170 RED 0.926 PRED 0.100 NEXT 0.107 :INFO : DMIXM and Projections 0.795D-01 0.107D+00 :DIRP : |BROYD|= 0.218D-03 |PRATT|= 0.544D-03 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.528D-03 |PRATT|= 0.304D-02 ANGLE= 62.4 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1873857 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540990 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175808 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379374 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719570 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.971 0.000 0.000 175.971 partial forces :FOR003: 3.ATOM 1.674 0.000 0.000 1.674 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.971 partial forces :FCA003: 3.ATOM 0.000 0.000 1.674 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.971000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.674000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE840:840. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.66865 *10**21 V / m**2 V20 TOT/SRF= 0.57907 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33433 0.00000 0.00000 -0.33433 0.00000 0.00000 0.00000 -0.33433 0.00000 0.00000 -0.33433 0.00000 0.00000 0.00000 0.66865 0.00000 0.00000 0.66865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77324 *10**21 V / m**2 V20 TOT/SRF= -2.40170 -0.02308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38662 0.00000 0.00000 1.38662 0.00000 0.00000 0.00000 1.38662 0.00000 0.00000 1.38662 0.00000 0.00000 0.00000 -2.77324 0.00000 0.00000 -2.77324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.80653 *10**21 V / m**2 V20 TOT/SRF= -1.56450 -0.02205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90326 0.00000 0.00000 0.90326 0.00000 0.00000 0.00000 0.90326 0.00000 0.00000 0.90326 0.00000 0.00000 0.00000 -1.80653 0.00000 0.00000 -1.80653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68331 *10**21 V / m**2 V20 TOT/SRF= 1.45779 0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84166 0.00000 0.00000 -0.84166 0.00000 0.00000 0.00000 -0.84166 0.00000 0.00000 -0.84166 0.00000 0.00000 0.00000 1.68331 0.00000 0.00000 1.68331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.667 0.000 0.000 778.667 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.041 0.000 0.000 -142.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039912E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039912E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638150E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170910E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170910E-01 :DEN : DENSITY INTEGRALS = -11403.609036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45123 0.32794 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21430 -0.45123 -0.76307 v5,v5c,v5x -0.36615 0.32794 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78463 -0.59163 v5,v5c,v5x 0.19300 0.78463 -0.59163 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4822217 -3.4822217 -3.4775088 -3.4775088 -3.4718310 :EIG00006: -3.4708144 -2.0987890 -2.0987223 -2.0978729 -2.0978443 :EIG00011: -2.0977566 -2.0977566 -2.0977029 -2.0977029 -2.0965087 :EIG00016: -2.0965012 -2.0873357 -2.0827352 -1.3189291 -1.2845423 :EIG00021: -0.7669953 -0.7669953 -0.7627954 -0.7592530 -0.7592530 :EIG00026: -0.7489759 -0.4058899 -0.3168855 0.0155640 0.0181697 :EIG00031: 0.0181697 0.0390284 0.1085540 0.1085540 0.1358676 :EIG00036: 0.1767231 0.2080442 0.2080442 0.2535148 0.2779498 :EIG00041: 0.2779498 0.3568316 0.3934683 0.3962446 0.4231303 :EIG00046: 0.4231303 0.4401892 0.5193645 0.6260665 0.6260665 :EIG00051: 0.6772568 0.6781905 0.7128942 0.7237539 0.8581648 :EIG00056: 0.8862712 0.9141255 0.9264178 0.9317067 0.9534895 :EIG00061: 0.9534895 0.9553255 0.9751926 0.9751926 1.0668534 :EIG00066: 1.0668534 1.0900706 1.1744247 1.2648624 1.2648624 :EIG00071: 1.2708908 1.3247783 1.4003768 1.4472942 1.4524246 :EIG00076: 1.4524246 1.4640919 1.4640919 1.5431083 1.6150985 :EIG00081: 1.6231673 1.7366866 1.7366866 1.7552954 1.8074145 :EIG00086: 1.8137327 1.8137327 1.8223423 1.8754112 1.9959731 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200995 0.241118 2.00000000 :BAN00039: 39 0.216165 0.297843 2.00000000 :BAN00040: 40 0.234924 0.297843 2.00000000 :BAN00041: 41 0.267615 0.325540 2.00000000 :BAN00042: 42 0.299177 0.358538 2.00000000 :BAN00043: 43 0.305616 0.396243 2.00000000 :BAN00044: 44 0.305616 0.400259 2.00000000 :BAN00045: 45 0.358462 0.423305 1.93111374 :BAN00046: 46 0.359623 0.423305 1.90187476 :BAN00047: 47 0.380362 0.521873 0.08649436 :BAN00048: 48 0.380362 0.534466 0.08051714 :BAN00049: 49 0.465605 0.626066 0.00000000 :BAN00050: 50 0.465605 0.626066 0.00000000 :BAN00051: 51 0.662014 0.781546 0.00000000 :BAN00052: 52 0.678190 0.807607 0.00000000 :BAN00053: 53 0.712894 0.835372 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90540 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50368 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4344 6.1883 0.0269 2.1230 4.3114 0.0000 1.3015 1.2688 1.1728 2.4452 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4378 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1142 0.3403 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.857417 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.612010.0155 0.0104 0.5471 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6003 0.2175 0.0566 0.3268 0.0100 0.3395 :VZZ002: EFG INSIDE SPHERE 2 = -2.786805 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538241 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1680 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.795326 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496753 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1713 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.615963 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.126640822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377173481 Ry :2S 001: 2S -59.301608402 Ry :2PP001: 2P* -51.003804455 Ry :2P 001: 2P -50.086383111 Ry :3S 001: 3S -5.970591383 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.795 0.000 0.000 -602.795 :1S 002: 1S -860.201211267 Ry :2S 002: 2S -108.334297972 Ry :2PP002: 2P* -96.690755840 Ry :2P 002: 2P -94.003483959 Ry :3S 002: 3S -13.091661757 Ry :3PP002: 3P* -9.180633091 Ry :3P 002: 3P -8.811594373 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.702 0.000 0.000 143.702 :1S 003: 1S -1169.979413848 Ry :2S 003: 2S -157.590224988 Ry :2PP003: 2P* -143.328461850 Ry :2P 003: 2P -138.300454405 Ry :3S 003: 3S -23.588929426 Ry :3PP003: 3P* -18.410151045 Ry :3P 003: 3P -17.639383167 Ry :3DD003: 3D* -8.552556116 Ry :3D 003: 3D -8.418060353 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733585116 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943716 0.000000 14883.113718 14889.057433 :RTO002: 2 38.934610 0.000000 34991.546873 35030.481482 :RTO003: 3 135.808495 0.000000 59854.014789 59989.823284 :RTO004: 4 23.399147 0.000000 439.210963 462.610110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1870766 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181515 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380784 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1873857 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540990 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175808 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379374 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001280 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000704 :DIS : CHARGE DISTANCE ( 0.0025566 for atom 1 spin 1) 0.0008254 :BIG check (qbig,qrms,qtot) 0.852D-03 0.926D-03 0.825D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15056 DISTAN 0.0003372 :CHARG: CLM CHARGE TOTAL 5.64580 DISTAN 0.0008897 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9883 Expected 0.1074 Next 0.0860 All 0.9912 :INFO : Bounds 0.802D-01 0.200D+00 0.116D+01 0.802D-01 :DIRM : MEMORY 8/8 RESCALE 5.107 RED 0.988 PRED 0.107 NEXT 0.086 :INFO : DMIXM and Projections 0.802D-01 0.860D-01 :DIRP : |BROYD|= 0.793D-03 |PRATT|= 0.534D-03 ANGLE= 64.8 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.304D-02 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1874247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379455 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.872 0.000 0.000 175.872 partial forces :FOR003: 3.ATOM 1.661 0.000 0.000 1.661 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.872 partial forces :FCA003: 3.ATOM 0.000 0.000 1.661 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.872000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.661000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE841:841. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.67701 *10**21 V / m**2 V20 TOT/SRF= 0.58631 -0.03334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33850 0.00000 0.00000 -0.33850 0.00000 0.00000 0.00000 -0.33850 0.00000 0.00000 -0.33850 0.00000 0.00000 0.00000 0.67701 0.00000 0.00000 0.67701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77809 *10**21 V / m**2 V20 TOT/SRF= -2.40590 -0.02303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38905 0.00000 0.00000 1.38905 0.00000 0.00000 0.00000 1.38905 0.00000 0.00000 1.38905 0.00000 0.00000 0.00000 -2.77809 0.00000 0.00000 -2.77809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.81022 *10**21 V / m**2 V20 TOT/SRF= -1.56769 -0.02206 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90511 0.00000 0.00000 0.90511 0.00000 0.00000 0.00000 0.90511 0.00000 0.00000 0.90511 0.00000 0.00000 0.00000 -1.81022 0.00000 0.00000 -1.81022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68389 *10**21 V / m**2 V20 TOT/SRF= 1.45830 0.05167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84195 0.00000 0.00000 -0.84195 0.00000 0.00000 0.00000 -0.84195 0.00000 0.00000 -0.84195 0.00000 0.00000 0.00000 1.68389 0.00000 0.00000 1.68389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.556 0.000 0.000 777.556 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.396 0.000 0.000 -142.396 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638225E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638225E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170911E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170911E-01 :DEN : DENSITY INTEGRALS = -11403.604484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45122 0.32793 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21428 -0.45122 -0.76306 v5,v5c,v5x -0.36615 0.32793 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78464 -0.59164 v5,v5c,v5x 0.19300 0.78464 -0.59164 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4822493 -3.4822493 -3.4775366 -3.4775366 -3.4718760 :EIG00006: -3.4708595 -2.0988074 -2.0987408 -2.0978908 -2.0978622 :EIG00011: -2.0977770 -2.0977770 -2.0977233 -2.0977233 -2.0965299 :EIG00016: -2.0965224 -2.0873369 -2.0827364 -1.3189286 -1.2845417 :EIG00021: -0.7669961 -0.7669961 -0.7627964 -0.7592538 -0.7592538 :EIG00026: -0.7489767 -0.4058923 -0.3168915 0.0155635 0.0181699 :EIG00031: 0.0181699 0.0390287 0.1085544 0.1085544 0.1358565 :EIG00036: 0.1767164 0.2080293 0.2080293 0.2535018 0.2779400 :EIG00041: 0.2779400 0.3568048 0.3934432 0.3962271 0.4231115 :EIG00046: 0.4231115 0.4401696 0.5193561 0.6260491 0.6260491 :EIG00051: 0.6772492 0.6781874 0.7128917 0.7237454 0.8581605 :EIG00056: 0.8862692 0.9141182 0.9264159 0.9317033 0.9534881 :EIG00061: 0.9534881 0.9553215 0.9751929 0.9751929 1.0668491 :EIG00066: 1.0668491 1.0900679 1.1744219 1.2648580 1.2648580 :EIG00071: 1.2708828 1.3247724 1.4003730 1.4472958 1.4524226 :EIG00076: 1.4524226 1.4640871 1.4640871 1.5431053 1.6150968 :EIG00081: 1.6231678 1.7366854 1.7366854 1.7552923 1.8074112 :EIG00086: 1.8137283 1.8137283 1.8223381 1.8754044 1.9959657 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200989 0.241113 2.00000000 :BAN00039: 39 0.216152 0.297837 2.00000000 :BAN00040: 40 0.234911 0.297837 2.00000000 :BAN00041: 41 0.267606 0.325522 2.00000000 :BAN00042: 42 0.299160 0.358511 2.00000000 :BAN00043: 43 0.305594 0.396225 2.00000000 :BAN00044: 44 0.305594 0.400235 2.00000000 :BAN00045: 45 0.358436 0.423287 1.93113107 :BAN00046: 46 0.359597 0.423287 1.90188226 :BAN00047: 47 0.380333 0.521856 0.08648984 :BAN00048: 48 0.380333 0.534455 0.08049683 :BAN00049: 49 0.465583 0.626049 0.00000000 :BAN00050: 50 0.465583 0.626049 0.00000000 :BAN00051: 51 0.662011 0.781538 0.00000000 :BAN00052: 52 0.678187 0.807604 0.00000000 :BAN00053: 53 0.712892 0.835367 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90538 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50366 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4343 6.1884 0.0269 2.1230 4.3114 0.0000 1.3016 1.2688 1.1728 2.4453 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4378 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1144 0.3402 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.851657 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818940 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.612010.0155 0.0104 0.5471 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6003 0.2175 0.0566 0.3268 0.0100 0.3394 :VZZ002: EFG INSIDE SPHERE 2 = -2.787266 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1679 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.795871 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1712 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.616107 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.127822008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377296538 Ry :2S 001: 2S -59.301690736 Ry :2PP001: 2P* -51.003892294 Ry :2P 001: 2P -50.086470451 Ry :3S 001: 3S -5.970626992 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.147 0.000 0.000 -602.147 :1S 002: 1S -860.201237688 Ry :2S 002: 2S -108.334328998 Ry :2PP002: 2P* -96.690786549 Ry :2P 002: 2P -94.003514711 Ry :3S 002: 3S -13.091682042 Ry :3PP002: 3P* -9.180653206 Ry :3P 002: 3P -8.811614206 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.089 0.000 0.000 144.089 :1S 003: 1S -1169.979426867 Ry :2S 003: 2S -157.590236157 Ry :2PP003: 2P* -143.328473306 Ry :2P 003: 2P -138.300465811 Ry :3S 003: 3S -23.588937236 Ry :3PP003: 3P* -18.410158864 Ry :3P 003: 3P -17.639390874 Ry :3DD003: 3D* -8.552563876 Ry :3D 003: 3D -8.418068074 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733575132 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943636 0.000000 14883.115064 14889.058700 :RTO002: 2 38.934779 0.000000 34991.547092 35030.481871 :RTO003: 3 135.808522 0.000000 59854.014975 59989.823497 :RTO004: 4 23.399120 0.000000 439.210945 462.610065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380689 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1874247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379455 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001054 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000574 :DIS : CHARGE DISTANCE ( 0.0023519 for atom 1 spin 1) 0.0007610 :BIG check (qbig,qrms,qtot) 0.784D-03 0.853D-03 0.761D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15056 DISTAN 0.0003213 :CHARG: CLM CHARGE TOTAL 5.64580 DISTAN 0.0008300 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9428 Expected 0.0860 Next 0.0631 All 0.9335 :INFO : Bounds 0.859D-01 0.200D+00 0.159D+01 0.859D-01 :DIRM : MEMORY 8/8 RESCALE 5.042 RED 0.943 PRED 0.086 NEXT 0.063 :INFO : DMIXM and Projections 0.859D-01 0.631D-01 :DIRP : |BROYD|= 0.903D-03 |PRATT|= 0.538D-03 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.211D-02 |PRATT|= 0.304D-02 ANGLE= 47.7 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1874804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379537 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966835 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719612 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.409 0.000 0.000 175.409 partial forces :FOR003: 3.ATOM 1.693 0.000 0.000 1.693 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.409 partial forces :FCA003: 3.ATOM 0.000 0.000 1.693 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.693000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE842:842. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.68161 *10**21 V / m**2 V20 TOT/SRF= 0.59030 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34081 0.00000 0.00000 -0.34081 0.00000 0.00000 0.00000 -0.34081 0.00000 0.00000 -0.34081 0.00000 0.00000 0.00000 0.68161 0.00000 0.00000 0.68161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78392 *10**21 V / m**2 V20 TOT/SRF= -2.41095 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39196 0.00000 0.00000 1.39196 0.00000 0.00000 0.00000 1.39196 0.00000 0.00000 1.39196 0.00000 0.00000 0.00000 -2.78392 0.00000 0.00000 -2.78392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.81453 *10**21 V / m**2 V20 TOT/SRF= -1.57143 -0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90726 0.00000 0.00000 0.90726 0.00000 0.00000 0.00000 0.90726 0.00000 0.00000 0.90726 0.00000 0.00000 0.00000 -1.81453 0.00000 0.00000 -1.81453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68442 *10**21 V / m**2 V20 TOT/SRF= 1.45875 0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84221 0.00000 0.00000 -0.84221 0.00000 0.00000 0.00000 -0.84221 0.00000 0.00000 -0.84221 0.00000 0.00000 0.00000 1.68442 0.00000 0.00000 1.68442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.395 0.000 0.000 776.395 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.775 0.000 0.000 -142.775 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440080E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440080E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170912E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170912E-01 :DEN : DENSITY INTEGRALS = -11403.600454 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45122 0.32793 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21427 -0.45122 -0.76305 v5,v5c,v5x -0.36615 0.32793 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78465 -0.59165 v5,v5c,v5x 0.19300 0.78465 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4822762 -3.4822762 -3.4775636 -3.4775636 -3.4718977 :EIG00006: -3.4708812 -2.0988273 -2.0987606 -2.0979101 -2.0978815 :EIG00011: -2.0977988 -2.0977988 -2.0977450 -2.0977450 -2.0965525 :EIG00016: -2.0965451 -2.0873391 -2.0827386 -1.3189316 -1.2845447 :EIG00021: -0.7669982 -0.7669982 -0.7627979 -0.7592559 -0.7592559 :EIG00026: -0.7489783 -0.4058944 -0.3168971 0.0155601 0.0181669 :EIG00031: 0.0181669 0.0390258 0.1085514 0.1085514 0.1358478 :EIG00036: 0.1767082 0.2080207 0.2080207 0.2534860 0.2779339 :EIG00041: 0.2779339 0.3567926 0.3934291 0.3962077 0.4231001 :EIG00046: 0.4231001 0.4401476 0.5193472 0.6260368 0.6260368 :EIG00051: 0.6772450 0.6781843 0.7128910 0.7237371 0.8581561 :EIG00056: 0.8862663 0.9141103 0.9264133 0.9317024 0.9534855 :EIG00061: 0.9534855 0.9553175 0.9751932 0.9751932 1.0668441 :EIG00066: 1.0668441 1.0900674 1.1744188 1.2648528 1.2648528 :EIG00071: 1.2708754 1.3247658 1.4003697 1.4472981 1.4524217 :EIG00076: 1.4524217 1.4640817 1.4640817 1.5431042 1.6150961 :EIG00081: 1.6231687 1.7366845 1.7366845 1.7552880 1.8074073 :EIG00086: 1.8137236 1.8137236 1.8223351 1.8754002 1.9959578 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200984 0.241108 2.00000000 :BAN00039: 39 0.216144 0.297833 2.00000000 :BAN00040: 40 0.234901 0.297833 2.00000000 :BAN00041: 41 0.267598 0.325506 2.00000000 :BAN00042: 42 0.299148 0.358498 2.00000000 :BAN00043: 43 0.305580 0.396206 2.00000000 :BAN00044: 44 0.305580 0.400221 2.00000000 :BAN00045: 45 0.358420 0.423275 1.93113332 :BAN00046: 46 0.359581 0.423275 1.90187966 :BAN00047: 47 0.380315 0.521844 0.08648582 :BAN00048: 48 0.380315 0.534443 0.08048938 :BAN00049: 49 0.465565 0.626037 0.00000000 :BAN00050: 50 0.465565 0.626037 0.00000000 :BAN00051: 51 0.662009 0.781533 0.00000000 :BAN00052: 52 0.678184 0.807601 0.00000000 :BAN00053: 53 0.712891 0.835362 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90536 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50365 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052711 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4343 6.1885 0.0269 2.1230 4.3114 0.0000 1.3016 1.2688 1.1728 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4378 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1145 0.3402 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.852710 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.612010.0155 0.0104 0.5471 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6002 0.2175 0.0566 0.3267 0.0100 0.3394 :VZZ002: EFG INSIDE SPHERE 2 = -2.787889 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538225 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1679 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.796478 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496743 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1712 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.616232 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.128900185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377387337 Ry :2S 001: 2S -59.301748312 Ry :2PP001: 2P* -51.003954217 Ry :2P 001: 2P -50.086531982 Ry :3S 001: 3S -5.970653898 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 601.482 0.000 0.000 -601.482 :1S 002: 1S -860.201265638 Ry :2S 002: 2S -108.334362223 Ry :2PP002: 2P* -96.690819384 Ry :2P 002: 2P -94.003547598 Ry :3S 002: 3S -13.091703845 Ry :3PP002: 3P* -9.180674819 Ry :3P 002: 3P -8.811635514 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.508 0.000 0.000 144.508 :1S 003: 1S -1169.979440165 Ry :2S 003: 2S -157.590247851 Ry :2PP003: 2P* -143.328485228 Ry :2P 003: 2P -138.300477692 Ry :3S 003: 3S -23.588946274 Ry :3PP003: 3P* -18.410167897 Ry :3P 003: 3P -17.639399805 Ry :3DD003: 3D* -8.552572810 Ry :3D 003: 3D -8.418076973 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733571106 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943554 0.000000 14883.116086 14889.059640 :RTO002: 2 38.934979 0.000000 34991.547322 35030.482301 :RTO003: 3 135.808566 0.000000 59854.015137 59989.823702 :RTO004: 4 23.399106 0.000000 439.210930 462.610036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380622 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967426 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1874804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379537 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966835 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000866 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000515 :DIS : CHARGE DISTANCE ( 0.0021927 for atom 1 spin 1) 0.0007153 :BIG check (qbig,qrms,qtot) 0.731D-03 0.798D-03 0.715D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15054 DISTAN 0.0003029 :CHARG: CLM CHARGE TOTAL 5.64580 DISTAN 0.0007748 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9381 Expected 0.0631 Next 0.0173 All 0.9338 :INFO : Bounds 0.920D-01 0.200D+00 0.579D+01 0.920D-01 :DIRM : MEMORY 8/8 RESCALE 4.985 RED 0.938 PRED 0.063 NEXT 0.017 :INFO : DMIXM and Projections 0.920D-01 0.173D-01 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.537D-03 ANGLE= 53.8 DEGREES :DIRB : |BROYD|= 0.335D-02 |PRATT|= 0.304D-02 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1876854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175694 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379574 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.913 0.000 0.000 174.913 partial forces :FOR003: 3.ATOM 1.733 0.000 0.000 1.733 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.913 partial forces :FCA003: 3.ATOM 0.000 0.000 1.733 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.913000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.733000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE843:843. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.70717 *10**21 V / m**2 V20 TOT/SRF= 0.61243 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35359 0.00000 0.00000 -0.35359 0.00000 0.00000 0.00000 -0.35359 0.00000 0.00000 -0.35359 0.00000 0.00000 0.00000 0.70717 0.00000 0.00000 0.70717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79977 *10**21 V / m**2 V20 TOT/SRF= -2.42467 -0.02305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39989 0.00000 0.00000 1.39989 0.00000 0.00000 0.00000 1.39989 0.00000 0.00000 1.39989 0.00000 0.00000 0.00000 -2.79977 0.00000 0.00000 -2.79977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.81373 *10**21 V / m**2 V20 TOT/SRF= -1.57074 -0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90687 0.00000 0.00000 0.90687 0.00000 0.00000 0.00000 0.90687 0.00000 0.00000 0.90687 0.00000 0.00000 0.00000 -1.81373 0.00000 0.00000 -1.81373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68274 *10**21 V / m**2 V20 TOT/SRF= 1.45729 0.05167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84137 0.00000 0.00000 -0.84137 0.00000 0.00000 0.00000 -0.84137 0.00000 0.00000 -0.84137 0.00000 0.00000 0.00000 1.68274 0.00000 0.00000 1.68274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.920 0.000 0.000 776.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.094 0.000 0.000 -142.094 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638120E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170864E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170864E-01 :DEN : DENSITY INTEGRALS = -11403.599684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45123 0.32793 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21429 -0.45123 -0.76306 v5,v5c,v5x -0.36615 0.32793 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4823127 -3.4823127 -3.4776003 -3.4776003 -3.4719234 :EIG00006: -3.4709070 -2.0988216 -2.0987549 -2.0979038 -2.0978752 :EIG00011: -2.0977865 -2.0977865 -2.0977328 -2.0977328 -2.0965379 :EIG00016: -2.0965305 -2.0873428 -2.0827423 -1.3189349 -1.2845481 :EIG00021: -0.7670030 -0.7670030 -0.7628002 -0.7592607 -0.7592607 :EIG00026: -0.7489806 -0.4058850 -0.3168894 0.0155580 0.0181631 :EIG00031: 0.0181631 0.0390229 0.1085477 0.1085477 0.1358530 :EIG00036: 0.1767057 0.2080094 0.2080094 0.2534631 0.2779290 :EIG00041: 0.2779290 0.3567762 0.3934181 0.3961805 0.4230854 :EIG00046: 0.4230854 0.4401156 0.5193503 0.6260266 0.6260266 :EIG00051: 0.6772399 0.6781902 0.7128891 0.7237319 0.8581554 :EIG00056: 0.8862622 0.9141142 0.9264097 0.9317016 0.9534867 :EIG00061: 0.9534867 0.9553201 0.9751934 0.9751934 1.0668442 :EIG00066: 1.0668442 1.0900652 1.1744201 1.2648560 1.2648560 :EIG00071: 1.2708832 1.3247720 1.4003656 1.4473005 1.4524245 :EIG00076: 1.4524245 1.4640817 1.4640817 1.5431134 1.6150950 :EIG00081: 1.6231718 1.7366872 1.7366872 1.7552819 1.8074112 :EIG00086: 1.8137273 1.8137273 1.8223318 1.8754056 1.9959649 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200983 0.241104 2.00000000 :BAN00039: 39 0.216134 0.297838 2.00000000 :BAN00040: 40 0.234898 0.297838 2.00000000 :BAN00041: 41 0.267592 0.325483 2.00000000 :BAN00042: 42 0.299132 0.358481 2.00000000 :BAN00043: 43 0.305563 0.396178 2.00000000 :BAN00044: 44 0.305563 0.400211 2.00000000 :BAN00045: 45 0.358401 0.423261 1.93114797 :BAN00046: 46 0.359563 0.423261 1.90188885 :BAN00047: 47 0.380290 0.521836 0.08648789 :BAN00048: 48 0.380290 0.534441 0.08047529 :BAN00049: 49 0.465542 0.626027 0.00000000 :BAN00050: 50 0.465542 0.626027 0.00000000 :BAN00051: 51 0.662005 0.781530 0.00000000 :BAN00052: 52 0.678190 0.807604 0.00000000 :BAN00053: 53 0.712889 0.835359 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90535 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50363 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4343 6.1888 0.0269 2.1230 4.3114 0.0000 1.3016 1.2688 1.1729 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4378 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1147 0.3402 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.854946 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.611910.0155 0.0104 0.5470 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6002 0.2174 0.0566 0.3267 0.0100 0.3394 :VZZ002: EFG INSIDE SPHERE 2 = -2.784923 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1679 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.796279 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496739 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1712 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.616380 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.129433278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377368139 Ry :2S 001: 2S -59.301747133 Ry :2PP001: 2P* -51.003949778 Ry :2P 001: 2P -50.086527846 Ry :3S 001: 3S -5.970688237 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 601.927 0.000 0.000 -601.927 :1S 002: 1S -860.201274710 Ry :2S 002: 2S -108.334366484 Ry :2PP002: 2P* -96.690824799 Ry :2P 002: 2P -94.003552864 Ry :3S 002: 3S -13.091693203 Ry :3PP002: 3P* -9.180664300 Ry :3P 002: 3P -8.811624846 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.923 0.000 0.000 143.923 :1S 003: 1S -1169.979448899 Ry :2S 003: 2S -157.590255819 Ry :2PP003: 2P* -143.328493377 Ry :2P 003: 2P -138.300485810 Ry :3S 003: 3S -23.588950890 Ry :3PP003: 3P* -18.410172554 Ry :3P 003: 3P -17.639404373 Ry :3DD003: 3D* -8.552577606 Ry :3D 003: 3D -8.418081741 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733570984 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943519 0.000000 14883.115511 14889.059029 :RTO002: 2 38.934760 0.000000 34991.547669 35030.482429 :RTO003: 3 135.808495 0.000000 59854.015195 59989.823690 :RTO004: 4 23.399100 0.000000 439.210922 462.610021 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1864484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520327 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380562 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1876854 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175694 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379574 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019017 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000801 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000475 :DIS : CHARGE DISTANCE ( 0.0019017 for atom 1 spin 1) 0.0006231 :BIG check (qbig,qrms,qtot) 0.634D-03 0.693D-03 0.623D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15036 DISTAN 0.0002636 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0006824 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.8757 Expected 0.0173 Next 0.0246 All 0.8805 :INFO : Bounds 0.105D+00 0.200D+00 0.407D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.934 RED 0.876 PRED 0.017 NEXT 0.025 :INFO : DMIXM and Projections 0.105D+00 0.246D-01 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.526D-03 ANGLE= 51.9 DEGREES :DIRB : |BROYD|= 0.506D-03 |PRATT|= 0.304D-02 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1877036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175708 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.993 0.000 0.000 174.993 partial forces :FOR003: 3.ATOM 1.829 0.000 0.000 1.829 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.993 partial forces :FCA003: 3.ATOM 0.000 0.000 1.829 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.993000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.829000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE844:844. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.71104 *10**21 V / m**2 V20 TOT/SRF= 0.61578 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35552 0.00000 0.00000 -0.35552 0.00000 0.00000 0.00000 -0.35552 0.00000 0.00000 -0.35552 0.00000 0.00000 0.00000 0.71104 0.00000 0.00000 0.71104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.80041 *10**21 V / m**2 V20 TOT/SRF= -2.42523 -0.02305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40021 0.00000 0.00000 1.40021 0.00000 0.00000 0.00000 1.40021 0.00000 0.00000 1.40021 0.00000 0.00000 0.00000 -2.80041 0.00000 0.00000 -2.80041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.81405 *10**21 V / m**2 V20 TOT/SRF= -1.57101 -0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90702 0.00000 0.00000 0.90702 0.00000 0.00000 0.00000 0.90702 0.00000 0.00000 0.90702 0.00000 0.00000 0.00000 -1.81405 0.00000 0.00000 -1.81405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68268 *10**21 V / m**2 V20 TOT/SRF= 1.45725 0.05167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84134 0.00000 0.00000 -0.84134 0.00000 0.00000 0.00000 -0.84134 0.00000 0.00000 -0.84134 0.00000 0.00000 0.00000 1.68268 0.00000 0.00000 1.68268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.916 0.000 0.000 776.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.190 0.000 0.000 -142.190 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437599E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437599E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638100E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170860E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170860E-01 :DEN : DENSITY INTEGRALS = -11403.599701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45123 0.32793 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21430 -0.45123 -0.76306 v5,v5c,v5x -0.36615 0.32793 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4823192 -3.4823192 -3.4776069 -3.4776069 -3.4719359 :EIG00006: -3.4709195 -2.0988216 -2.0987549 -2.0979038 -2.0978752 :EIG00011: -2.0977866 -2.0977866 -2.0977329 -2.0977329 -2.0965380 :EIG00016: -2.0965306 -2.0873394 -2.0827389 -1.3189310 -1.2845441 :EIG00021: -0.7669996 -0.7669996 -0.7627971 -0.7592573 -0.7592573 :EIG00026: -0.7489776 -0.4058879 -0.3168916 0.0155613 0.0181671 :EIG00031: 0.0181671 0.0390268 0.1085516 0.1085516 0.1358493 :EIG00036: 0.1767025 0.2080030 0.2080030 0.2534573 0.2779239 :EIG00041: 0.2779239 0.3567674 0.3934113 0.3961753 0.4230782 :EIG00046: 0.4230782 0.4401098 0.5193493 0.6260221 0.6260221 :EIG00051: 0.6772388 0.6781897 0.7128890 0.7237290 0.8581564 :EIG00056: 0.8862650 0.9141153 0.9264122 0.9316991 0.9534862 :EIG00061: 0.9534862 0.9553216 0.9751945 0.9751945 1.0668447 :EIG00066: 1.0668447 1.0900644 1.1744206 1.2648562 1.2648562 :EIG00071: 1.2708820 1.3247732 1.4003634 1.4472987 1.4524225 :EIG00076: 1.4524225 1.4640823 1.4640823 1.5431102 1.6150947 :EIG00081: 1.6231723 1.7366870 1.7366870 1.7552830 1.8074116 :EIG00086: 1.8137270 1.8137270 1.8223321 1.8754034 1.9959654 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200980 0.241101 2.00000000 :BAN00039: 39 0.216128 0.297834 2.00000000 :BAN00040: 40 0.234893 0.297834 2.00000000 :BAN00041: 41 0.267587 0.325476 2.00000000 :BAN00042: 42 0.299125 0.358472 2.00000000 :BAN00043: 43 0.305555 0.396173 2.00000000 :BAN00044: 44 0.305555 0.400205 2.00000000 :BAN00045: 45 0.358393 0.423254 1.93115131 :BAN00046: 46 0.359555 0.423254 1.90188892 :BAN00047: 47 0.380280 0.521832 0.08648058 :BAN00048: 48 0.380280 0.534439 0.08046391 :BAN00049: 49 0.465535 0.626022 0.00000000 :BAN00050: 50 0.465535 0.626022 0.00000000 :BAN00051: 51 0.662006 0.781529 0.00000000 :BAN00052: 52 0.678190 0.807603 0.00000000 :BAN00053: 53 0.712889 0.835358 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90534 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50362 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4343 6.1888 0.0269 2.1230 4.3114 0.0000 1.3016 1.2688 1.1729 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4379 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1148 0.3402 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.852860 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818850 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.611910.0155 0.0104 0.5470 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6002 0.2174 0.0566 0.3267 0.0100 0.3394 :VZZ002: EFG INSIDE SPHERE 2 = -2.784744 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538214 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1679 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.796293 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496737 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1712 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.616437 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.129568407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377370168 Ry :2S 001: 2S -59.301750447 Ry :2PP001: 2P* -51.003952822 Ry :2P 001: 2P -50.086530916 Ry :3S 001: 3S -5.970696767 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 601.930 0.000 0.000 -601.930 :1S 002: 1S -860.201271586 Ry :2S 002: 2S -108.334364840 Ry :2PP002: 2P* -96.690822942 Ry :2P 002: 2P -94.003551035 Ry :3S 002: 3S -13.091693036 Ry :3PP002: 3P* -9.180664158 Ry :3P 002: 3P -8.811624733 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.008 0.000 0.000 144.008 :1S 003: 1S -1169.979446231 Ry :2S 003: 2S -157.590252986 Ry :2PP003: 2P* -143.328490573 Ry :2P 003: 2P -138.300483001 Ry :3S 003: 3S -23.588947651 Ry :3PP003: 3P* -18.410169318 Ry :3P 003: 3P -17.639401125 Ry :3DD003: 3D* -8.552574377 Ry :3D 003: 3D -8.418078507 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733566695 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943548 0.000000 14883.115440 14889.058989 :RTO002: 2 38.934760 0.000000 34991.547604 35030.482365 :RTO003: 3 135.808446 0.000000 59854.015212 59989.823658 :RTO004: 4 23.399098 0.000000 439.210920 462.610019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380514 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1877036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175708 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000741 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000465 :DIS : CHARGE DISTANCE ( 0.0018591 for atom 1 spin 1) 0.0006081 :BIG check (qbig,qrms,qtot) 0.620D-03 0.677D-03 0.608D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15034 DISTAN 0.0002586 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0006671 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.9792 Expected 0.0246 Next 0.0277 All 0.9777 :INFO : Bounds 0.107D+00 0.200D+00 0.361D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.891 RED 0.979 PRED 0.025 NEXT 0.028 :INFO : DMIXM and Projections 0.107D+00 0.277D-01 :DIRP : |BROYD|= 0.337D-03 |PRATT|= 0.523D-03 ANGLE= 154.1 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.304D-02 ANGLE= 138.5 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1876772 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175742 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379589 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719693 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.986 0.000 0.000 174.986 partial forces :FOR003: 3.ATOM 1.818 0.000 0.000 1.818 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.986 partial forces :FCA003: 3.ATOM 0.000 0.000 1.818 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.986000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.818000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE845:845. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.70648 *10**21 V / m**2 V20 TOT/SRF= 0.61183 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35324 0.00000 0.00000 -0.35324 0.00000 0.00000 0.00000 -0.35324 0.00000 0.00000 -0.35324 0.00000 0.00000 0.00000 0.70648 0.00000 0.00000 0.70648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.80087 *10**21 V / m**2 V20 TOT/SRF= -2.42563 -0.02304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40044 0.00000 0.00000 1.40044 0.00000 0.00000 0.00000 1.40044 0.00000 0.00000 1.40044 0.00000 0.00000 0.00000 -2.80087 0.00000 0.00000 -2.80087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.81314 *10**21 V / m**2 V20 TOT/SRF= -1.57022 -0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90657 0.00000 0.00000 0.90657 0.00000 0.00000 0.00000 0.90657 0.00000 0.00000 0.90657 0.00000 0.00000 0.00000 -1.81314 0.00000 0.00000 -1.81314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54421E+00 :EFG004: EFG = 1.68269 *10**21 V / m**2 V20 TOT/SRF= 1.45725 0.05167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84134 0.00000 0.00000 -0.84134 0.00000 0.00000 0.00000 -0.84134 0.00000 0.00000 -0.84134 0.00000 0.00000 0.00000 1.68269 0.00000 0.00000 1.68269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.760 0.000 0.000 776.760 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.905 0.000 0.000 -141.905 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638123E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638123E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170855E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170855E-01 :DEN : DENSITY INTEGRALS = -11403.600949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45122 0.32792 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21429 -0.45122 -0.76306 v5,v5c,v5x -0.36616 0.32792 -0.69408 :VZERY:v0,v0c,v0x -0.70560 0.00000 -0.70560 v5,v5c,v5x -0.70560 0.00000 -0.70560 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4823000 -3.4823000 -3.4775876 -3.4775876 -3.4719026 :EIG00006: -3.4708861 -2.0988121 -2.0987455 -2.0978943 -2.0978657 :EIG00011: -2.0977771 -2.0977771 -2.0977234 -2.0977234 -2.0965286 :EIG00016: -2.0965211 -2.0873450 -2.0827444 -1.3189419 -1.2845552 :EIG00021: -0.7670053 -0.7670053 -0.7628024 -0.7592630 -0.7592630 :EIG00026: -0.7489829 -0.4058794 -0.3168845 0.0155526 0.0181564 :EIG00031: 0.0181564 0.0390164 0.1085408 0.1085408 0.1358586 :EIG00036: 0.1767112 0.2080202 0.2080202 0.2534732 0.2779380 :EIG00041: 0.2779380 0.3567897 0.3934287 0.3961905 0.4230976 :EIG00046: 0.4230976 0.4401269 0.5193524 0.6260351 0.6260351 :EIG00051: 0.6772422 0.6781920 0.7128891 0.7237381 0.8581552 :EIG00056: 0.8862595 0.9141133 0.9264076 0.9317061 0.9534879 :EIG00061: 0.9534879 0.9553187 0.9751933 0.9751933 1.0668443 :EIG00066: 1.0668443 1.0900671 1.1744197 1.2648564 1.2648564 :EIG00071: 1.2708853 1.3247713 1.4003705 1.4473045 1.4524284 :EIG00076: 1.4524284 1.4640815 1.4640815 1.5431188 1.6150957 :EIG00081: 1.6231714 1.7366882 1.7366882 1.7552808 1.8074112 :EIG00086: 1.8137288 1.8137288 1.8223316 1.8754097 1.9959651 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200989 0.241110 2.00000000 :BAN00039: 39 0.216143 0.297845 2.00000000 :BAN00040: 40 0.234905 0.297845 2.00000000 :BAN00041: 41 0.267600 0.325495 2.00000000 :BAN00042: 42 0.299144 0.358495 2.00000000 :BAN00043: 43 0.305576 0.396188 2.00000000 :BAN00044: 44 0.305576 0.400221 2.00000000 :BAN00045: 45 0.358415 0.423273 1.93113682 :BAN00046: 46 0.359575 0.423273 1.90188072 :BAN00047: 47 0.380306 0.521843 0.08649377 :BAN00048: 48 0.380306 0.534446 0.08048869 :BAN00049: 49 0.465554 0.626035 0.00000000 :BAN00050: 50 0.465554 0.626035 0.00000000 :BAN00051: 51 0.662005 0.781534 0.00000000 :BAN00052: 52 0.678192 0.807606 0.00000000 :BAN00053: 53 0.712889 0.835360 0.00000000 Energy to separate low and high energystates: -0.04903 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90536 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50364 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3959 6.4343 6.1887 0.0269 2.1230 4.3114 0.0000 1.3015 1.2689 1.1729 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0636 -3.4378 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1847 0.3707 0.2152 6.1146 0.3402 0.0207 0.2573 :VZZ001: EFG INSIDE SPHERE 1 = 0.857864 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.612010.0155 0.0104 0.5470 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1979 1.6002 0.2174 0.0566 0.3267 0.0100 0.3394 :VZZ002: EFG INSIDE SPHERE 2 = -2.785410 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538225 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1679 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.796309 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1712 0.0026 0.1451 :VZZ004: EFG INSIDE SPHERE 4 = 1.616289 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.128949901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377335340 Ry :2S 001: 2S -59.301718619 Ry :2PP001: 2P* -51.003920444 Ry :2P 001: 2P -50.086498587 Ry :3S 001: 3S -5.970672302 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 601.818 0.000 0.000 -601.818 :1S 002: 1S -860.201263129 Ry :2S 002: 2S -108.334355277 Ry :2PP002: 2P* -96.690813551 Ry :2P 002: 2P -94.003541622 Ry :3S 002: 3S -13.091683355 Ry :3PP002: 3P* -9.180654524 Ry :3P 002: 3P -8.811615124 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.763 0.000 0.000 143.763 :1S 003: 1S -1169.979454685 Ry :2S 003: 2S -157.590260862 Ry :2PP003: 2P* -143.328498587 Ry :2P 003: 2P -138.300490992 Ry :3S 003: 3S -23.588953688 Ry :3PP003: 3P* -18.410175385 Ry :3P 003: 3P -17.639407156 Ry :3DD003: 3D* -8.552580528 Ry :3D 003: 3D -8.418084646 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733579143 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943495 0.000000 14883.115242 14889.058737 :RTO002: 2 38.934662 0.000000 34991.547591 35030.482253 :RTO003: 3 135.808520 0.000000 59854.015263 59989.823783 :RTO004: 4 23.399110 0.000000 439.210922 462.610032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1865536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380620 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1876772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175742 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379589 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000844 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000525 :DIS : CHARGE DISTANCE ( 0.0019759 for atom 1 spin 1) 0.0006474 :BIG check (qbig,qrms,qtot) 0.659D-03 0.720D-03 0.647D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15036 DISTAN 0.0002764 :CHARG: CLM CHARGE TOTAL 5.64581 DISTAN 0.0007132 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.533D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 1.0689 Expected 0.0277 Next 0.0890 All 1.0691 :INFO : Bounds 0.100D+00 0.200D+00 0.112D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.330 RED 1.069 PRED 0.028 NEXT 0.089 :INFO : DMIXM and Projections 0.100D+00 0.890D-01 :DIRP : |BROYD|= 0.537D-02 |PRATT|= 0.570D-03 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.204D-01 |PRATT|= 0.304D-02 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1881474 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379526 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719661 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.942 0.000 0.000 174.942 partial forces :FOR003: 3.ATOM 1.858 0.000 0.000 1.858 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.942 partial forces :FCA003: 3.ATOM 0.000 0.000 1.858 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.942000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.858000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE846:846. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40769E+00 :EFG001: EFG = 0.76549 *10**21 V / m**2 V20 TOT/SRF= 0.66294 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38275 0.00000 0.00000 -0.38275 0.00000 0.00000 0.00000 -0.38275 0.00000 0.00000 -0.38275 0.00000 0.00000 0.00000 0.76549 0.00000 0.00000 0.76549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19926E+00 :EFG002: EFG = -2.80467 *10**21 V / m**2 V20 TOT/SRF= -2.42892 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40234 0.00000 0.00000 1.40234 0.00000 0.00000 0.00000 1.40234 0.00000 0.00000 1.40234 0.00000 0.00000 0.00000 -2.80467 0.00000 0.00000 -2.80467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.82210 *10**21 V / m**2 V20 TOT/SRF= -1.57798 -0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91105 0.00000 0.00000 0.91105 0.00000 0.00000 0.00000 0.91105 0.00000 0.00000 0.91105 0.00000 0.00000 0.00000 -1.82210 0.00000 0.00000 -1.82210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68099 *10**21 V / m**2 V20 TOT/SRF= 1.45578 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84049 0.00000 0.00000 -0.84049 0.00000 0.00000 0.00000 -0.84049 0.00000 0.00000 -0.84049 0.00000 0.00000 0.00000 1.68099 0.00000 0.00000 1.68099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.764 0.000 0.000 779.764 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 144.032 0.000 0.000 -144.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637791E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170930E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170930E-01 :DEN : DENSITY INTEGRALS = -11403.583911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45127 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21442 -0.45127 -0.76314 v5,v5c,v5x -0.36604 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19299 0.78466 -0.59166 v5,v5c,v5x 0.19299 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825735 -3.4825735 -3.4778620 -3.4778620 -3.4723224 :EIG00006: -3.4713063 -2.0989068 -2.0988402 -2.0979891 -2.0979605 :EIG00011: -2.0978633 -2.0978633 -2.0978095 -2.0978095 -2.0966113 :EIG00016: -2.0966038 -2.0873017 -2.0827020 -1.3188345 -1.2844453 :EIG00021: -0.7669622 -0.7669622 -0.7627573 -0.7592209 -0.7592209 :EIG00026: -0.7489370 -0.4059564 -0.3169475 0.0156386 0.0182611 :EIG00031: 0.0182611 0.0391186 0.1086472 0.1086472 0.1357651 :EIG00036: 0.1766108 0.2078107 0.2078107 0.2532607 0.2777754 :EIG00041: 0.2777754 0.3565150 0.3932177 0.3959773 0.4228554 :EIG00046: 0.4228554 0.4398835 0.5193215 0.6258737 0.6258737 :EIG00051: 0.6771950 0.6781739 0.7128871 0.7236264 0.8581629 :EIG00056: 0.8863061 0.9141375 0.9264453 0.9316230 0.9534705 :EIG00061: 0.9534705 0.9553493 0.9752012 0.9752012 1.0668464 :EIG00066: 1.0668464 1.0900305 1.1744304 1.2648573 1.2648573 :EIG00071: 1.2708622 1.3247959 1.4002832 1.4472432 1.4523635 :EIG00076: 1.4523635 1.4640863 1.4640863 1.5430393 1.6150823 :EIG00081: 1.6231840 1.7366757 1.7366757 1.7552918 1.8074183 :EIG00086: 1.8137130 1.8137130 1.8223314 1.8753441 1.9959744 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200883 0.241008 2.00000000 :BAN00039: 39 0.215953 0.297729 2.00000000 :BAN00040: 40 0.234774 0.297729 2.00000000 :BAN00041: 41 0.267441 0.325247 2.00000000 :BAN00042: 42 0.298905 0.358211 2.00000000 :BAN00043: 43 0.305323 0.395975 2.00000000 :BAN00044: 44 0.305323 0.400024 2.00000000 :BAN00045: 45 0.358140 0.423031 1.93136448 :BAN00046: 46 0.359315 0.423031 1.90204054 :BAN00047: 47 0.379980 0.521709 0.08637999 :BAN00048: 48 0.379980 0.534370 0.08021459 :BAN00049: 49 0.465301 0.625874 0.00000000 :BAN00050: 50 0.465301 0.625874 0.00000000 :BAN00051: 51 0.662013 0.781468 0.00000000 :BAN00052: 52 0.678174 0.807575 0.00000000 :BAN00053: 53 0.712887 0.835325 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90513 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4343 6.1905 0.0269 2.1229 4.3114 0.0000 1.3020 1.2686 1.1728 2.4471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4381 0.0741 -0.3629 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.1846 0.3706 0.2151 6.1164 0.3400 0.0207 0.2571 :VZZ001: EFG INSIDE SPHERE 1 = 0.804050 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1978 1.5998 0.2173 0.0566 0.3265 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.772686 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1148 0.1450 0.1678 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.795560 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496650 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.618029 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.137031257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061823854 = 26.220072341 sum_i Sigma_oo(i)*n(i)/2= 82.2088097471 *n/2= 82.1751037689 :EORB -0.686318844716 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377762933 Ry :2S 001: 2S -59.302145906 Ry :2PP001: 2P* -51.004350175 Ry :2P 001: 2P -50.086928084 Ry :3S 001: 3S -5.971004581 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.025 0.000 0.000 -604.025 :1S 002: 1S -860.201360024 Ry :2S 002: 2S -108.334454020 Ry :2PP002: 2P* -96.690911926 Ry :2P 002: 2P -94.003640038 Ry :3S 002: 3S -13.091775141 Ry :3PP002: 3P* -9.180745796 Ry :3P 002: 3P -8.811706037 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.552 0.000 0.000 145.552 :1S 003: 1S -1169.979370413 Ry :2S 003: 2S -157.590184949 Ry :2PP003: 2P* -143.328420781 Ry :2P 003: 2P -138.300413501 Ry :3S 003: 3S -23.588902418 Ry :3PP003: 3P* -18.410123741 Ry :3P 003: 3P -17.639356019 Ry :3DD003: 3D* -8.552527884 Ry :3D 003: 3D -8.418032180 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733456213 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944017 0.000000 14883.117537 14889.061554 :RTO002: 2 38.935450 0.000000 34991.548125 35030.483575 :RTO003: 3 135.807738 0.000000 59854.014501 59989.822239 :RTO004: 4 23.398980 0.000000 439.210910 462.609890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842847 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176439 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379399 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1881474 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379526 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002588 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000853 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000365 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000192 :DIS : CHARGE DISTANCE ( 0.0002588 for atom 1 spin 1) 0.0001000 :BIG check (qbig,qrms,qtot) 0.863D-04 0.974D-04 0.100D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14997 DISTAN 0.0000569 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0000604 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.1575 Expected 0.0890 Next 0.8618 All 0.0907 :INFO : Bounds 0.200D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.933 RED 0.157 PRED 0.089 NEXT 0.862 :INFO : DMIXM and Projections 0.116D+00 0.862D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.126D-03 ANGLE= 59.2 DEGREES :DIRB : |BROYD|= 0.632D-03 |PRATT|= 0.319D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1881491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175464 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379506 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.739 0.000 0.000 175.739 partial forces :FOR003: 3.ATOM 1.520 0.000 0.000 1.520 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.739 partial forces :FCA003: 3.ATOM 0.000 0.000 1.520 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.739000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.520000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE847:847. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.76865 *10**21 V / m**2 V20 TOT/SRF= 0.66567 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38433 0.00000 0.00000 -0.38433 0.00000 0.00000 0.00000 -0.38433 0.00000 0.00000 -0.38433 0.00000 0.00000 0.00000 0.76865 0.00000 0.00000 0.76865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.80593 *10**21 V / m**2 V20 TOT/SRF= -2.43001 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40296 0.00000 0.00000 1.40296 0.00000 0.00000 0.00000 1.40296 0.00000 0.00000 1.40296 0.00000 0.00000 0.00000 -2.80593 0.00000 0.00000 -2.80593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.82210 *10**21 V / m**2 V20 TOT/SRF= -1.57798 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91105 0.00000 0.00000 0.91105 0.00000 0.00000 0.00000 0.91105 0.00000 0.00000 0.91105 0.00000 0.00000 0.00000 -1.82210 0.00000 0.00000 -1.82210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68092 *10**21 V / m**2 V20 TOT/SRF= 1.45572 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84046 0.00000 0.00000 -0.84046 0.00000 0.00000 0.00000 -0.84046 0.00000 0.00000 -0.84046 0.00000 0.00000 0.00000 1.68092 0.00000 0.00000 1.68092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.446 0.000 0.000 779.446 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.457 0.000 0.000 -143.457 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036219E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637855E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637855E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170936E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170936E-01 :DEN : DENSITY INTEGRALS = -11403.583813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45124 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21439 -0.45124 -0.76315 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825672 -3.4825672 -3.4778558 -3.4778558 -3.4723297 :EIG00006: -3.4713136 -2.0988864 -2.0988198 -2.0979686 -2.0979400 :EIG00011: -2.0978419 -2.0978419 -2.0977882 -2.0977882 -2.0965897 :EIG00016: -2.0965822 -2.0873135 -2.0827136 -1.3188538 -1.2844650 :EIG00021: -0.7669745 -0.7669745 -0.7627674 -0.7592330 -0.7592330 :EIG00026: -0.7489472 -0.4059393 -0.3169336 0.0156230 0.0182422 :EIG00031: 0.0182422 0.0391000 0.1086280 0.1086280 0.1357744 :EIG00036: 0.1766231 0.2078185 0.2078185 0.2532746 0.2777870 :EIG00041: 0.2777870 0.3565155 0.3932175 0.3959889 0.4228616 :EIG00046: 0.4228616 0.4398934 0.5193246 0.6258777 0.6258777 :EIG00051: 0.6771920 0.6781777 0.7128851 0.7236371 0.8581581 :EIG00056: 0.8862949 0.9141332 0.9264358 0.9316269 0.9534741 :EIG00061: 0.9534741 0.9553429 0.9751988 0.9751988 1.0668443 :EIG00066: 1.0668443 1.0900289 1.1744294 1.2648571 1.2648571 :EIG00071: 1.2708677 1.3247916 1.4002908 1.4472526 1.4523690 :EIG00076: 1.4523690 1.4640827 1.4640827 1.5430524 1.6150828 :EIG00081: 1.6231831 1.7366765 1.7366765 1.7552850 1.8074171 :EIG00086: 1.8137156 1.8137156 1.8223270 1.8753473 1.9959724 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200896 0.241019 2.00000000 :BAN00039: 39 0.215962 0.297743 2.00000000 :BAN00040: 40 0.234783 0.297743 2.00000000 :BAN00041: 41 0.267453 0.325256 2.00000000 :BAN00042: 42 0.298913 0.358212 2.00000000 :BAN00043: 43 0.305327 0.395987 2.00000000 :BAN00044: 44 0.305327 0.400024 2.00000000 :BAN00045: 45 0.358142 0.423038 1.93136856 :BAN00046: 46 0.359318 0.423038 1.90204015 :BAN00047: 47 0.379982 0.521714 0.08638343 :BAN00048: 48 0.379982 0.534375 0.08020786 :BAN00049: 49 0.465307 0.625878 0.00000000 :BAN00050: 50 0.465307 0.625878 0.00000000 :BAN00051: 51 0.662010 0.781469 0.00000000 :BAN00052: 52 0.678178 0.807578 0.00000000 :BAN00053: 53 0.712885 0.835326 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052878 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1886 0.0269 2.1228 4.3115 0.0000 1.3021 1.2669 1.1713 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4381 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3707 0.2150 6.1145 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.707541 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6001 0.2173 0.0567 0.3262 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.740005 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538165 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804677 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496681 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616328 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.138749056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377765383 Ry :2S 001: 2S -59.302153497 Ry :2PP001: 2P* -51.004357230 Ry :2P 001: 2P -50.086935183 Ry :3S 001: 3S -5.971004041 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.874 0.000 0.000 -603.874 :1S 002: 1S -860.201337823 Ry :2S 002: 2S -108.334431376 Ry :2PP002: 2P* -96.690889360 Ry :2P 002: 2P -94.003617463 Ry :3S 002: 3S -13.091753592 Ry :3PP002: 3P* -9.180724340 Ry :3P 002: 3P -8.811684644 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.078 0.000 0.000 145.078 :1S 003: 1S -1169.979391178 Ry :2S 003: 2S -157.590203972 Ry :2PP003: 2P* -143.328440170 Ry :2P 003: 2P -138.300432829 Ry :3S 003: 3S -23.588916955 Ry :3PP003: 3P* -18.410138339 Ry :3P 003: 3P -17.639370520 Ry :3DD003: 3D* -8.552542625 Ry :3D 003: 3D -8.418046888 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733475845 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945446 0.000000 14883.117693 14889.063139 :RTO002: 2 38.932853 0.000000 34991.548062 35030.480914 :RTO003: 3 135.808309 0.000000 59854.014659 59989.822968 :RTO004: 4 23.399042 0.000000 439.210909 462.609951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380022 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1881491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175464 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379506 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004266 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000477 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0022923 for atom 1 spin 1) 0.0006933 :BIG check (qbig,qrms,qtot) 0.764D-03 0.825D-03 0.693D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14999 DISTAN 0.0001297 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0005817 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 7.0025 Expected 0.8618 Next 0.0816 All 8.8777 :INFO : Bounds 0.580D-01 0.200D+00 0.123D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 5.025 RED 7.002 PRED 0.862 NEXT 0.082 :INFO : DMIXM and Projections 0.580D-01 0.816D-01 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.146D-03 ANGLE= 88.9 DEGREES :DIRB : |BROYD|= 0.529D-03 |PRATT|= 0.142D-02 ANGLE= 112.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1881194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537737 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379501 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726608 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.572 0.000 0.000 175.572 partial forces :FOR003: 3.ATOM 1.621 0.000 0.000 1.621 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.572 partial forces :FCA003: 3.ATOM 0.000 0.000 1.621 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.572000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.621000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE848:848. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40769E+00 :EFG001: EFG = 0.76369 *10**21 V / m**2 V20 TOT/SRF= 0.66137 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38184 0.00000 0.00000 -0.38184 0.00000 0.00000 0.00000 -0.38184 0.00000 0.00000 -0.38184 0.00000 0.00000 0.00000 0.76369 0.00000 0.00000 0.76369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19926E+00 :EFG002: EFG = -2.80230 *10**21 V / m**2 V20 TOT/SRF= -2.42686 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40115 0.00000 0.00000 1.40115 0.00000 0.00000 0.00000 1.40115 0.00000 0.00000 1.40115 0.00000 0.00000 0.00000 -2.80230 0.00000 0.00000 -2.80230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.82185 *10**21 V / m**2 V20 TOT/SRF= -1.57777 -0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91093 0.00000 0.00000 0.91093 0.00000 0.00000 0.00000 0.91093 0.00000 0.00000 0.91093 0.00000 0.00000 0.00000 -1.82185 0.00000 0.00000 -1.82185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68106 *10**21 V / m**2 V20 TOT/SRF= 1.45584 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84053 0.00000 0.00000 -0.84053 0.00000 0.00000 0.00000 -0.84053 0.00000 0.00000 -0.84053 0.00000 0.00000 0.00000 1.68106 0.00000 0.00000 1.68106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.780 0.000 0.000 779.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.891 0.000 0.000 -143.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437097E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637823E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637823E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170941E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170941E-01 :DEN : DENSITY INTEGRALS = -11403.584912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45126 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21441 -0.45126 -0.76315 v5,v5c,v5x -0.36605 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78465 -0.59166 v5,v5c,v5x 0.19300 0.78465 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825591 -3.4825591 -3.4778476 -3.4778476 -3.4723172 :EIG00006: -3.4713012 -2.0988974 -2.0988308 -2.0979798 -2.0979513 :EIG00011: -2.0978539 -2.0978539 -2.0978002 -2.0978002 -2.0966020 :EIG00016: -2.0965945 -2.0873051 -2.0827053 -1.3188403 -1.2844513 :EIG00021: -0.7669657 -0.7669657 -0.7627602 -0.7592243 -0.7592243 :EIG00026: -0.7489399 -0.4059516 -0.3169429 0.0156340 0.0182556 :EIG00031: 0.0182556 0.0391130 0.1086415 0.1086415 0.1357692 :EIG00036: 0.1766180 0.2078164 0.2078164 0.2532727 0.2777809 :EIG00041: 0.2777809 0.3565206 0.3932224 0.3959913 0.4228617 :EIG00046: 0.4228617 0.4398973 0.5193239 0.6258786 0.6258786 :EIG00051: 0.6771956 0.6781748 0.7128869 0.7236335 0.8581620 :EIG00056: 0.8863033 0.9141368 0.9264428 0.9316244 0.9534719 :EIG00061: 0.9534719 0.9553477 0.9752003 0.9752003 1.0668463 :EIG00066: 1.0668463 1.0900300 1.1744310 1.2648577 1.2648577 :EIG00071: 1.2708647 1.3247945 1.4002869 1.4472451 1.4523650 :EIG00076: 1.4523650 1.4640858 1.4640858 1.5430429 1.6150833 :EIG00081: 1.6231835 1.7366756 1.7366756 1.7552912 1.8074179 :EIG00086: 1.8137142 1.8137142 1.8223309 1.8753445 1.9959741 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200889 0.241014 2.00000000 :BAN00039: 39 0.215959 0.297734 2.00000000 :BAN00040: 40 0.234780 0.297734 2.00000000 :BAN00041: 41 0.267447 0.325257 2.00000000 :BAN00042: 42 0.298913 0.358217 2.00000000 :BAN00043: 43 0.305330 0.395989 2.00000000 :BAN00044: 44 0.305330 0.400028 2.00000000 :BAN00045: 45 0.358147 0.423038 1.93136447 :BAN00046: 46 0.359322 0.423038 1.90204144 :BAN00047: 47 0.379988 0.521715 0.08638061 :BAN00048: 48 0.379988 0.534374 0.08021348 :BAN00049: 49 0.465311 0.625879 0.00000000 :BAN00050: 50 0.465311 0.625879 0.00000000 :BAN00051: 51 0.662013 0.781469 0.00000000 :BAN00052: 52 0.678175 0.807576 0.00000000 :BAN00053: 53 0.712887 0.835327 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1885 0.0270 2.1228 4.3115 0.0000 1.3021 1.2669 1.1713 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4381 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3707 0.2150 6.1144 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.708915 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5468 1.0651 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6001 0.2173 0.0567 0.3262 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.740422 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538163 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804558 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616384 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.138608085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377738072 Ry :2S 001: 2S -59.302129884 Ry :2PP001: 2P* -51.004333117 Ry :2P 001: 2P -50.086911117 Ry :3S 001: 3S -5.970993072 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.041 0.000 0.000 -604.041 :1S 002: 1S -860.201344914 Ry :2S 002: 2S -108.334439208 Ry :2PP002: 2P* -96.690896937 Ry :2P 002: 2P -94.003625072 Ry :3S 002: 3S -13.091765524 Ry :3PP002: 3P* -9.180736226 Ry :3P 002: 3P -8.811696571 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.427 0.000 0.000 145.427 :1S 003: 1S -1169.979374131 Ry :2S 003: 2S -157.590188498 Ry :2PP003: 2P* -143.328424376 Ry :2P 003: 2P -138.300417089 Ry :3S 003: 3S -23.588905586 Ry :3PP003: 3P* -18.410126920 Ry :3P 003: 3P -17.639359198 Ry :3DD003: 3D* -8.552531092 Ry :3D 003: 3D -8.418035388 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733464248 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945521 0.000000 14883.117355 14889.062876 :RTO002: 2 38.933038 0.000000 34991.547991 35030.481029 :RTO003: 3 135.808260 0.000000 59854.014515 59989.822775 :RTO004: 4 23.399042 0.000000 439.210913 462.609955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1869711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180194 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380003 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1881194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537737 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379501 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004549 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000506 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0024209 for atom 1 spin 1) 0.0007337 :BIG check (qbig,qrms,qtot) 0.807D-03 0.871D-03 0.734D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14999 DISTAN 0.0001334 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0006108 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.0394 Expected 0.0816 Next 0.0673 All 1.0499 :INFO : Bounds 0.553D-01 0.200D+00 0.149D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 5.135 RED 1.039 PRED 0.082 NEXT 0.067 :INFO : DMIXM and Projections 0.553D-01 0.673D-01 :DIRP : |BROYD|= 0.323D-03 |PRATT|= 0.146D-03 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.720D-03 |PRATT|= 0.142D-02 ANGLE= 48.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1881463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175545 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379471 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.739 0.000 0.000 175.739 partial forces :FOR003: 3.ATOM 1.536 0.000 0.000 1.536 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.739 partial forces :FCA003: 3.ATOM 0.000 0.000 1.536 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.739000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.536000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE849:849. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.76708 *10**21 V / m**2 V20 TOT/SRF= 0.66431 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38354 0.00000 0.00000 -0.38354 0.00000 0.00000 0.00000 -0.38354 0.00000 0.00000 -0.38354 0.00000 0.00000 0.00000 0.76708 0.00000 0.00000 0.76708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80592 *10**21 V / m**2 V20 TOT/SRF= -2.42999 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40296 0.00000 0.00000 1.40296 0.00000 0.00000 0.00000 1.40296 0.00000 0.00000 1.40296 0.00000 0.00000 0.00000 -2.80592 0.00000 0.00000 -2.80592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.82066 *10**21 V / m**2 V20 TOT/SRF= -1.57674 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91033 0.00000 0.00000 0.91033 0.00000 0.00000 0.00000 0.91033 0.00000 0.00000 0.91033 0.00000 0.00000 0.00000 -1.82066 0.00000 0.00000 -1.82066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68066 *10**21 V / m**2 V20 TOT/SRF= 1.45549 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 1.68066 0.00000 0.00000 1.68066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.615 0.000 0.000 779.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.916 0.000 0.000 -142.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036728E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036728E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436856E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436856E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637873E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637873E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170935E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170935E-01 :DEN : DENSITY INTEGRALS = -11403.584250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45123 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21439 -0.45123 -0.76315 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825686 -3.4825686 -3.4778573 -3.4778573 -3.4723284 :EIG00006: -3.4713123 -2.0988691 -2.0988025 -2.0979514 -2.0979228 :EIG00011: -2.0978233 -2.0978233 -2.0977696 -2.0977696 -2.0965706 :EIG00016: -2.0965631 -2.0873202 -2.0827202 -1.3188654 -1.2844769 :EIG00021: -0.7669815 -0.7669815 -0.7627731 -0.7592400 -0.7592400 :EIG00026: -0.7489530 -0.4059278 -0.3169232 0.0156136 0.0182308 :EIG00031: 0.0182308 0.0390888 0.1086164 0.1086164 0.1357821 :EIG00036: 0.1766281 0.2078241 0.2078241 0.2532779 0.2777948 :EIG00041: 0.2777948 0.3565175 0.3932198 0.3959889 0.4228660 :EIG00046: 0.4228660 0.4398931 0.5193279 0.6258821 0.6258821 :EIG00051: 0.6771911 0.6781815 0.7128845 0.7236413 0.8581565 :EIG00056: 0.8862886 0.9141329 0.9264306 0.9316295 0.9534765 :EIG00061: 0.9534765 0.9553398 0.9751974 0.9751974 1.0668443 :EIG00066: 1.0668443 1.0900288 1.1744287 1.2648581 1.2648581 :EIG00071: 1.2708729 1.3247912 1.4002950 1.4472587 1.4523726 :EIG00076: 1.4523726 1.4640818 1.4640818 1.5430612 1.6150825 :EIG00081: 1.6231822 1.7366775 1.7366775 1.7552806 1.8074178 :EIG00086: 1.8137182 1.8137182 1.8223251 1.8753522 1.9959733 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200903 0.241026 2.00000000 :BAN00039: 39 0.215968 0.297752 2.00000000 :BAN00040: 40 0.234789 0.297752 2.00000000 :BAN00041: 41 0.267460 0.325259 2.00000000 :BAN00042: 42 0.298918 0.358214 2.00000000 :BAN00043: 43 0.305330 0.395987 2.00000000 :BAN00044: 44 0.305330 0.400027 2.00000000 :BAN00045: 45 0.358145 0.423042 1.93136729 :BAN00046: 46 0.359320 0.423042 1.90203630 :BAN00047: 47 0.379985 0.521717 0.08638721 :BAN00048: 48 0.379985 0.534378 0.08020920 :BAN00049: 49 0.465308 0.625882 0.00000000 :BAN00050: 50 0.465308 0.625882 0.00000000 :BAN00051: 51 0.662008 0.781471 0.00000000 :BAN00052: 52 0.678181 0.807581 0.00000000 :BAN00053: 53 0.712885 0.835327 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1886 0.0269 2.1228 4.3115 0.0000 1.3021 1.2669 1.1714 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4381 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1146 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.708603 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818770 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0156 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6001 0.2173 0.0566 0.3263 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.739408 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538168 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804552 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496687 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616221 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.138520274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377755838 Ry :2S 001: 2S -59.302155802 Ry :2PP001: 2P* -51.004358079 Ry :2P 001: 2P -50.086936159 Ry :3S 001: 3S -5.971005266 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.987 0.000 0.000 -603.987 :1S 002: 1S -860.201321527 Ry :2S 002: 2S -108.334411934 Ry :2PP002: 2P* -96.690870344 Ry :2P 002: 2P -94.003598391 Ry :3S 002: 3S -13.091734980 Ry :3PP002: 3P* -9.180705835 Ry :3P 002: 3P -8.811666219 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.594 0.000 0.000 144.594 :1S 003: 1S -1169.979400995 Ry :2S 003: 2S -157.590213039 Ry :2PP003: 2P* -143.328449434 Ry :2P 003: 2P -138.300442061 Ry :3S 003: 3S -23.588923443 Ry :3PP003: 3P* -18.410144876 Ry :3P 003: 3P -17.639377014 Ry :3DD003: 3D* -8.552549308 Ry :3D 003: 3D -8.418053554 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733489528 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945416 0.000000 14883.117604 14889.063020 :RTO002: 2 38.932616 0.000000 34991.548040 35030.480657 :RTO003: 3 135.808329 0.000000 59854.014721 59989.823051 :RTO004: 4 23.399051 0.000000 439.210912 462.609963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380058 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966872 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1881463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175545 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379471 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022311 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003948 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000507 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0022311 for atom 1 spin 1) 0.0006718 :BIG check (qbig,qrms,qtot) 0.744D-03 0.801D-03 0.672D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15002 DISTAN 0.0001262 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0005633 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.9343 Expected 0.0673 Next 0.0769 All 0.9225 :INFO : Bounds 0.599D-01 0.200D+00 0.130D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 5.246 RED 0.934 PRED 0.067 NEXT 0.077 :INFO : DMIXM and Projections 0.599D-01 0.769D-01 :DIRP : |BROYD|= 0.273D-04 |PRATT|= 0.153D-03 ANGLE= 72.1 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.142D-02 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1881542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175528 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379474 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.628 0.000 0.000 175.628 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 1.678 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.628 partial forces :FCA003: 3.ATOM 0.000 0.000 1.678 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.628000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.678000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE850:850. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.76528 *10**21 V / m**2 V20 TOT/SRF= 0.66275 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38264 0.00000 0.00000 -0.38264 0.00000 0.00000 0.00000 -0.38264 0.00000 0.00000 -0.38264 0.00000 0.00000 0.00000 0.76528 0.00000 0.00000 0.76528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80593 *10**21 V / m**2 V20 TOT/SRF= -2.43001 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40296 0.00000 0.00000 1.40296 0.00000 0.00000 0.00000 1.40296 0.00000 0.00000 1.40296 0.00000 0.00000 0.00000 -2.80593 0.00000 0.00000 -2.80593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.82081 *10**21 V / m**2 V20 TOT/SRF= -1.57687 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91041 0.00000 0.00000 0.91041 0.00000 0.00000 0.00000 0.91041 0.00000 0.00000 0.91041 0.00000 0.00000 0.00000 -1.82081 0.00000 0.00000 -1.82081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68066 *10**21 V / m**2 V20 TOT/SRF= 1.45549 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 1.68066 0.00000 0.00000 1.68066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.642 0.000 0.000 779.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.952 0.000 0.000 -142.952 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036709E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436815E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637878E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637878E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170935E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170935E-01 :DEN : DENSITY INTEGRALS = -11403.583677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45124 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21439 -0.45124 -0.76315 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825795 -3.4825795 -3.4778682 -3.4778682 -3.4723326 :EIG00006: -3.4713165 -2.0988723 -2.0988056 -2.0979546 -2.0979260 :EIG00011: -2.0978266 -2.0978266 -2.0977728 -2.0977728 -2.0965738 :EIG00016: -2.0965663 -2.0873189 -2.0827189 -1.3188635 -1.2844749 :EIG00021: -0.7669803 -0.7669803 -0.7627718 -0.7592388 -0.7592388 :EIG00026: -0.7489517 -0.4059298 -0.3169250 0.0156150 0.0182327 :EIG00031: 0.0182327 0.0390907 0.1086183 0.1086183 0.1357799 :EIG00036: 0.1766232 0.2078203 0.2078203 0.2532689 0.2777916 :EIG00041: 0.2777916 0.3565135 0.3932164 0.3959784 0.4228614 :EIG00046: 0.4228614 0.4398823 0.5193264 0.6258790 0.6258790 :EIG00051: 0.6771906 0.6781811 0.7128849 0.7236366 0.8581568 :EIG00056: 0.8862896 0.9141332 0.9264316 0.9316282 0.9534757 :EIG00061: 0.9534757 0.9553403 0.9751978 0.9751978 1.0668442 :EIG00066: 1.0668442 1.0900290 1.1744282 1.2648577 1.2648577 :EIG00071: 1.2708717 1.3247916 1.4002927 1.4472580 1.4523714 :EIG00076: 1.4523714 1.4640817 1.4640817 1.5430597 1.6150819 :EIG00081: 1.6231823 1.7366774 1.7366774 1.7552803 1.8074180 :EIG00086: 1.8137174 1.8137174 1.8223254 1.8753519 1.9959731 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200899 0.241022 2.00000000 :BAN00039: 39 0.215964 0.297749 2.00000000 :BAN00040: 40 0.234785 0.297749 2.00000000 :BAN00041: 41 0.267456 0.325251 2.00000000 :BAN00042: 42 0.298912 0.358210 2.00000000 :BAN00043: 43 0.305325 0.395976 2.00000000 :BAN00044: 44 0.305325 0.400023 2.00000000 :BAN00045: 45 0.358140 0.423037 1.93137010 :BAN00046: 46 0.359315 0.423037 1.90203881 :BAN00047: 47 0.379979 0.521713 0.08638841 :BAN00048: 48 0.379979 0.534375 0.08021078 :BAN00049: 49 0.465300 0.625879 0.00000000 :BAN00050: 50 0.465300 0.625879 0.00000000 :BAN00051: 51 0.662008 0.781470 0.00000000 :BAN00052: 52 0.678181 0.807581 0.00000000 :BAN00053: 53 0.712885 0.835326 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90514 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1887 0.0269 2.1228 4.3115 0.0000 1.3021 1.2669 1.1714 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4382 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1146 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.710561 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0156 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6001 0.2172 0.0566 0.3262 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.739221 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538165 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804569 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616255 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.138759580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377767406 Ry :2S 001: 2S -59.302167750 Ry :2PP001: 2P* -51.004370019 Ry :2P 001: 2P -50.086948098 Ry :3S 001: 3S -5.971014243 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.001 0.000 0.000 -604.001 :1S 002: 1S -860.201326845 Ry :2S 002: 2S -108.334416758 Ry :2PP002: 2P* -96.690875268 Ry :2P 002: 2P -94.003603302 Ry :3S 002: 3S -13.091738314 Ry :3PP002: 3P* -9.180709154 Ry :3P 002: 3P -8.811669508 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.623 0.000 0.000 144.623 :1S 003: 1S -1169.979399730 Ry :2S 003: 2S -157.590211768 Ry :2PP003: 2P* -143.328448166 Ry :2P 003: 2P -138.300440793 Ry :3S 003: 3S -23.588922089 Ry :3PP003: 3P* -18.410143523 Ry :3P 003: 3P -17.639375659 Ry :3DD003: 3D* -8.552547960 Ry :3D 003: 3D -8.418052206 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733487401 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945425 0.000000 14883.117669 14889.063094 :RTO002: 2 38.932646 0.000000 34991.548082 35030.480728 :RTO003: 3 135.808304 0.000000 59854.014723 59989.823027 :RTO004: 4 23.399049 0.000000 439.210912 462.609960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179512 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380028 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1881542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175528 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379474 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000481 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000094 :DIS : CHARGE DISTANCE ( 0.0021841 for atom 1 spin 1) 0.0006571 :BIG check (qbig,qrms,qtot) 0.728D-03 0.784D-03 0.657D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15003 DISTAN 0.0001253 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0005504 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.537D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.9851 Expected 0.0769 Next 0.0719 All 0.9773 :INFO : Bounds 0.613D-01 0.200D+00 0.139D+01 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 5.368 RED 0.985 PRED 0.077 NEXT 0.072 :INFO : DMIXM and Projections 0.613D-01 0.719D-01 :DIRP : |BROYD|= 0.188D-03 |PRATT|= 0.159D-03 ANGLE= 121.1 DEGREES :DIRB : |BROYD|= 0.846D-03 |PRATT|= 0.142D-02 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1881007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379463 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.641 0.000 0.000 175.641 partial forces :FOR003: 3.ATOM 1.671 0.000 0.000 1.671 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.641 partial forces :FCA003: 3.ATOM 0.000 0.000 1.671 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.641000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.671000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE851:851. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.77673 *10**21 V / m**2 V20 TOT/SRF= 0.67267 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38837 0.00000 0.00000 -0.38837 0.00000 0.00000 0.00000 -0.38837 0.00000 0.00000 -0.38837 0.00000 0.00000 0.00000 0.77673 0.00000 0.00000 0.77673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80626 *10**21 V / m**2 V20 TOT/SRF= -2.43029 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40313 0.00000 0.00000 1.40313 0.00000 0.00000 0.00000 1.40313 0.00000 0.00000 1.40313 0.00000 0.00000 0.00000 -2.80626 0.00000 0.00000 -2.80626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.81986 *10**21 V / m**2 V20 TOT/SRF= -1.57605 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90993 0.00000 0.00000 0.90993 0.00000 0.00000 0.00000 0.90993 0.00000 0.00000 0.90993 0.00000 0.00000 0.00000 -1.81986 0.00000 0.00000 -1.81986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68071 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 1.68071 0.00000 0.00000 1.68071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.544 0.000 0.000 779.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.862 0.000 0.000 -142.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637828E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637828E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170931E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170931E-01 :DEN : DENSITY INTEGRALS = -11403.587217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45120 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21436 -0.45120 -0.76315 v5,v5c,v5x -0.36608 0.32800 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825118 -3.4825118 -3.4778002 -3.4778002 -3.4723078 :EIG00006: -3.4712917 -2.0988582 -2.0987916 -2.0979405 -2.0979119 :EIG00011: -2.0978121 -2.0978121 -2.0977584 -2.0977584 -2.0965594 :EIG00016: -2.0965519 -2.0873235 -2.0827235 -1.3188698 -1.2844813 :EIG00021: -0.7669844 -0.7669844 -0.7627770 -0.7592428 -0.7592428 :EIG00026: -0.7489569 -0.4059225 -0.3169181 0.0156114 0.0182265 :EIG00031: 0.0182265 0.0390849 0.1086122 0.1086122 0.1357909 :EIG00036: 0.1766515 0.2078409 0.2078409 0.2533225 0.2778077 :EIG00041: 0.2778077 0.3565365 0.3932358 0.3960427 0.4228873 :EIG00046: 0.4228873 0.4399488 0.5193353 0.6258965 0.6258965 :EIG00051: 0.6771941 0.6781823 0.7128828 0.7236634 0.8581560 :EIG00056: 0.8862866 0.9141329 0.9264287 0.9316345 0.9534798 :EIG00061: 0.9534798 0.9553393 0.9751961 0.9751961 1.0668454 :EIG00066: 1.0668454 1.0900278 1.1744317 1.2648608 1.2648608 :EIG00071: 1.2708778 1.3247907 1.4003049 1.4472591 1.4523774 :EIG00076: 1.4523774 1.4640834 1.4640834 1.5430652 1.6150859 :EIG00081: 1.6231817 1.7366779 1.7366779 1.7552843 1.8074172 :EIG00086: 1.8137216 1.8137216 1.8223245 1.8753519 1.9959755 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200919 0.241039 2.00000000 :BAN00039: 39 0.215985 0.297762 2.00000000 :BAN00040: 40 0.234808 0.297762 2.00000000 :BAN00041: 41 0.267476 0.325297 2.00000000 :BAN00042: 42 0.298945 0.358234 2.00000000 :BAN00043: 43 0.305356 0.396041 2.00000000 :BAN00044: 44 0.305356 0.400042 2.00000000 :BAN00045: 45 0.358169 0.423063 1.93139199 :BAN00046: 46 0.359345 0.423063 1.90201901 :BAN00047: 47 0.380014 0.521735 0.08639253 :BAN00048: 48 0.380014 0.534394 0.08021049 :BAN00049: 49 0.465348 0.625897 0.00000000 :BAN00050: 50 0.465348 0.625897 0.00000000 :BAN00051: 51 0.662006 0.781476 0.00000000 :BAN00052: 52 0.678182 0.807583 0.00000000 :BAN00053: 53 0.712883 0.835334 0.00000000 Energy to separate low and high energystates: -0.04897 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90517 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4343 6.1884 0.0269 2.1228 4.3115 0.0000 1.3022 1.2667 1.1713 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4381 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3707 0.2150 6.1143 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.697942 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5468 1.0651 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6001 0.2173 0.0567 0.3263 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.740455 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538182 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804447 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616080 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.137318328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377698641 Ry :2S 001: 2S -59.302092638 Ry :2PP001: 2P* -51.004295418 Ry :2P 001: 2P -50.086873460 Ry :3S 001: 3S -5.970958430 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.938 0.000 0.000 -603.938 :1S 002: 1S -860.201300466 Ry :2S 002: 2S -108.334393635 Ry :2PP002: 2P* -96.690851521 Ry :2P 002: 2P -94.003579637 Ry :3S 002: 3S -13.091723423 Ry :3PP002: 3P* -9.180694337 Ry :3P 002: 3P -8.811654844 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.558 0.000 0.000 144.558 :1S 003: 1S -1169.979402887 Ry :2S 003: 2S -157.590215162 Ry :2PP003: 2P* -143.328451493 Ry :2P 003: 2P -138.300444130 Ry :3S 003: 3S -23.588926572 Ry :3PP003: 3P* -18.410147988 Ry :3P 003: 3P -17.639380147 Ry :3DD003: 3D* -8.552552369 Ry :3D 003: 3D -8.418056623 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733494010 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945398 0.000000 14883.117269 14889.062667 :RTO002: 2 38.932530 0.000000 34991.547853 35030.480383 :RTO003: 3 135.808435 0.000000 59854.014696 59989.823131 :RTO004: 4 23.399059 0.000000 439.210912 462.609971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1871670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180182 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380198 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1881007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379463 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000620 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0025024 for atom 1 spin 1) 0.0007563 :BIG check (qbig,qrms,qtot) 0.834D-03 0.899D-03 0.756D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14998 DISTAN 0.0001342 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0006364 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.552D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.1143 Expected 0.0719 Next 0.0658 All 1.1550 :INFO : Bounds 0.531D-01 0.200D+00 0.152D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 5.517 RED 1.114 PRED 0.072 NEXT 0.066 :INFO : DMIXM and Projections 0.531D-01 0.658D-01 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.152D-03 ANGLE= 84.5 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.142D-02 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1881251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379472 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.606 0.000 0.000 175.606 partial forces :FOR003: 3.ATOM 1.696 0.000 0.000 1.696 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.606 partial forces :FCA003: 3.ATOM 0.000 0.000 1.696 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.606000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.696000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE852:852. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.77584 *10**21 V / m**2 V20 TOT/SRF= 0.67190 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38792 0.00000 0.00000 -0.38792 0.00000 0.00000 0.00000 -0.38792 0.00000 0.00000 -0.38792 0.00000 0.00000 0.00000 0.77584 0.00000 0.00000 0.77584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80756 *10**21 V / m**2 V20 TOT/SRF= -2.43141 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40378 0.00000 0.00000 1.40378 0.00000 0.00000 0.00000 1.40378 0.00000 0.00000 1.40378 0.00000 0.00000 0.00000 -2.80756 0.00000 0.00000 -2.80756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.81979 *10**21 V / m**2 V20 TOT/SRF= -1.57599 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90990 0.00000 0.00000 0.90990 0.00000 0.00000 0.00000 0.90990 0.00000 0.00000 0.90990 0.00000 0.00000 0.00000 -1.81979 0.00000 0.00000 -1.81979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68057 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 1.68057 0.00000 0.00000 1.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.670 0.000 0.000 779.670 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.869 0.000 0.000 -142.869 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436796E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637814E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637814E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170926E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170926E-01 :DEN : DENSITY INTEGRALS = -11403.586436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45121 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21437 -0.45121 -0.76315 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825296 -3.4825296 -3.4778181 -3.4778181 -3.4723140 :EIG00006: -3.4712979 -2.0988630 -2.0987963 -2.0979452 -2.0979166 :EIG00011: -2.0978164 -2.0978164 -2.0977627 -2.0977627 -2.0965635 :EIG00016: -2.0965560 -2.0873211 -2.0827211 -1.3188661 -1.2844776 :EIG00021: -0.7669821 -0.7669821 -0.7627747 -0.7592406 -0.7592406 :EIG00026: -0.7489546 -0.4059254 -0.3169206 0.0156142 0.0182301 :EIG00031: 0.0182301 0.0390884 0.1086158 0.1086158 0.1357881 :EIG00036: 0.1766438 0.2078348 0.2078348 0.2533078 0.2778025 :EIG00041: 0.2778025 0.3565301 0.3932309 0.3960255 0.4228800 :EIG00046: 0.4228800 0.4399312 0.5193335 0.6258917 0.6258917 :EIG00051: 0.6771934 0.6781822 0.7128833 0.7236560 0.8581569 :EIG00056: 0.8862885 0.9141341 0.9264304 0.9316327 0.9534787 :EIG00061: 0.9534787 0.9553406 0.9751968 0.9751968 1.0668456 :EIG00066: 1.0668456 1.0900282 1.1744312 1.2648606 1.2648606 :EIG00071: 1.2708766 1.3247922 1.4003011 1.4472579 1.4523757 :EIG00076: 1.4523757 1.4640837 1.4640837 1.5430631 1.6150848 :EIG00081: 1.6231821 1.7366780 1.7366780 1.7552839 1.8074180 :EIG00086: 1.8137209 1.8137209 1.8223251 1.8753521 1.9959760 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200913 0.241034 2.00000000 :BAN00039: 39 0.215979 0.297758 2.00000000 :BAN00040: 40 0.234802 0.297758 2.00000000 :BAN00041: 41 0.267470 0.325285 2.00000000 :BAN00042: 42 0.298936 0.358227 2.00000000 :BAN00043: 43 0.305347 0.396024 2.00000000 :BAN00044: 44 0.305347 0.400037 2.00000000 :BAN00045: 45 0.358161 0.423056 1.93136537 :BAN00046: 46 0.359337 0.423056 1.90203837 :BAN00047: 47 0.380005 0.521729 0.08638833 :BAN00048: 48 0.380005 0.534389 0.08020793 :BAN00049: 49 0.465335 0.625892 0.00000000 :BAN00050: 50 0.465335 0.625892 0.00000000 :BAN00051: 51 0.662007 0.781474 0.00000000 :BAN00052: 52 0.678182 0.807582 0.00000000 :BAN00053: 53 0.712883 0.835332 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90516 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052750 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4343 6.1885 0.0269 2.1228 4.3115 0.0000 1.3022 1.2668 1.1713 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4381 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3707 0.2150 6.1144 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.701300 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818810 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6001 0.2173 0.0567 0.3263 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.739978 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804429 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496691 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616140 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.137674164 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377712573 Ry :2S 001: 2S -59.302107966 Ry :2PP001: 2P* -51.004310529 Ry :2P 001: 2P -50.086888590 Ry :3S 001: 3S -5.970972822 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.014 0.000 0.000 -604.014 :1S 002: 1S -860.201310002 Ry :2S 002: 2S -108.334401788 Ry :2PP002: 2P* -96.690859954 Ry :2P 002: 2P -94.003588034 Ry :3S 002: 3S -13.091727988 Ry :3PP002: 3P* -9.180698890 Ry :3P 002: 3P -8.811659340 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.556 0.000 0.000 144.556 :1S 003: 1S -1169.979400485 Ry :2S 003: 2S -157.590212769 Ry :2PP003: 2P* -143.328449107 Ry :2P 003: 2P -138.300441743 Ry :3S 003: 3S -23.588923932 Ry :3PP003: 3P* -18.410145353 Ry :3P 003: 3P -17.639377507 Ry :3DD003: 3D* -8.552549755 Ry :3D 003: 3D -8.418054007 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733489843 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945412 0.000000 14883.117298 14889.062710 :RTO002: 2 38.932565 0.000000 34991.547951 35030.480516 :RTO003: 3 135.808386 0.000000 59854.014694 59989.823079 :RTO004: 4 23.399054 0.000000 439.210911 462.609966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1870732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380148 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966907 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1881251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379472 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000576 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000139 :DIS : CHARGE DISTANCE ( 0.0024261 for atom 1 spin 1) 0.0007317 :BIG check (qbig,qrms,qtot) 0.809D-03 0.871D-03 0.732D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14997 DISTAN 0.0001328 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0006157 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.567D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9788 Expected 0.0658 Next 0.0582 All 0.9679 :INFO : Bounds 0.548D-01 0.200D+00 0.172D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 5.670 RED 0.979 PRED 0.066 NEXT 0.058 :INFO : DMIXM and Projections 0.548D-01 0.582D-01 :DIRP : |BROYD|= 0.571D-03 |PRATT|= 0.160D-03 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.933D-03 |PRATT|= 0.142D-02 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1880908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175545 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379445 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.656 0.000 0.000 175.656 partial forces :FOR003: 3.ATOM 1.687 0.000 0.000 1.687 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.656 partial forces :FCA003: 3.ATOM 0.000 0.000 1.687 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.656000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.687000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE853:853. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.76050 *10**21 V / m**2 V20 TOT/SRF= 0.65861 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38025 0.00000 0.00000 -0.38025 0.00000 0.00000 0.00000 -0.38025 0.00000 0.00000 -0.38025 0.00000 0.00000 0.00000 0.76050 0.00000 0.00000 0.76050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80008 *10**21 V / m**2 V20 TOT/SRF= -2.42494 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40004 0.00000 0.00000 1.40004 0.00000 0.00000 0.00000 1.40004 0.00000 0.00000 1.40004 0.00000 0.00000 0.00000 -2.80008 0.00000 0.00000 -2.80008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.82211 *10**21 V / m**2 V20 TOT/SRF= -1.57799 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91105 0.00000 0.00000 0.91105 0.00000 0.00000 0.00000 0.91105 0.00000 0.00000 0.91105 0.00000 0.00000 0.00000 -1.82211 0.00000 0.00000 -1.82211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68129 *10**21 V / m**2 V20 TOT/SRF= 1.45604 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84064 0.00000 0.00000 -0.84064 0.00000 0.00000 0.00000 -0.84064 0.00000 0.00000 -0.84064 0.00000 0.00000 0.00000 1.68129 0.00000 0.00000 1.68129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.054 0.000 0.000 779.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.934 0.000 0.000 -142.934 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437618E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437618E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637994E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637994E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170960E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170960E-01 :DEN : DENSITY INTEGRALS = -11403.584204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45121 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21436 -0.45121 -0.76315 v5,v5c,v5x -0.36609 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825551 -3.4825551 -3.4778437 -3.4778437 -3.4723258 :EIG00006: -3.4713097 -2.0988597 -2.0987931 -2.0979421 -2.0979136 :EIG00011: -2.0978163 -2.0978163 -2.0977626 -2.0977626 -2.0965644 :EIG00016: -2.0965569 -2.0873276 -2.0827276 -1.3188777 -1.2844895 :EIG00021: -0.7669889 -0.7669889 -0.7627794 -0.7592473 -0.7592473 :EIG00026: -0.7489594 -0.4059202 -0.3169176 0.0156032 0.0182190 :EIG00031: 0.0182190 0.0390768 0.1086043 0.1086043 0.1357849 :EIG00036: 0.1766358 0.2078323 0.2078323 0.2532924 0.2778034 :EIG00041: 0.2778034 0.3565233 0.3932223 0.3960037 0.4228739 :EIG00046: 0.4228739 0.4399075 0.5193271 0.6258868 0.6258868 :EIG00051: 0.6771905 0.6781812 0.7128841 0.7236494 0.8581527 :EIG00056: 0.8862818 0.9141272 0.9264247 0.9316319 0.9534778 :EIG00061: 0.9534778 0.9553342 0.9751956 0.9751956 1.0668418 :EIG00066: 1.0668418 1.0900283 1.1744275 1.2648557 1.2648557 :EIG00071: 1.2708726 1.3247846 1.4003011 1.4472644 1.4523749 :EIG00076: 1.4523749 1.4640785 1.4640785 1.5430666 1.6150835 :EIG00081: 1.6231810 1.7366769 1.7366769 1.7552777 1.8074149 :EIG00086: 1.8137176 1.8137176 1.8223231 1.8753512 1.9959678 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200911 0.241034 2.00000000 :BAN00039: 39 0.215976 0.297758 2.00000000 :BAN00040: 40 0.234795 0.297758 2.00000000 :BAN00041: 41 0.267469 0.325271 2.00000000 :BAN00042: 42 0.298927 0.358220 2.00000000 :BAN00043: 43 0.305338 0.396002 2.00000000 :BAN00044: 44 0.305338 0.400029 2.00000000 :BAN00045: 45 0.358151 0.423050 1.93136637 :BAN00046: 46 0.359327 0.423050 1.90203490 :BAN00047: 47 0.379993 0.521721 0.08638899 :BAN00048: 48 0.379993 0.534381 0.08020975 :BAN00049: 49 0.465318 0.625887 0.00000000 :BAN00050: 50 0.465318 0.625887 0.00000000 :BAN00051: 51 0.662006 0.781471 0.00000000 :BAN00052: 52 0.678181 0.807581 0.00000000 :BAN00053: 53 0.712884 0.835329 0.00000000 Energy to separate low and high energystates: -0.04897 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4343 6.1886 0.0269 2.1228 4.3115 0.0000 1.3021 1.2669 1.1713 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4381 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1145 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.705519 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818778 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6001 0.2173 0.0566 0.3263 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.740361 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804795 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616114 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.138327788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377763149 Ry :2S 001: 2S -59.302162276 Ry :2PP001: 2P* -51.004365124 Ry :2P 001: 2P -50.086943145 Ry :3S 001: 3S -5.970995838 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.652 0.000 0.000 -603.652 :1S 002: 1S -860.201302295 Ry :2S 002: 2S -108.334396080 Ry :2PP002: 2P* -96.690853809 Ry :2P 002: 2P -94.003581945 Ry :3S 002: 3S -13.091727103 Ry :3PP002: 3P* -9.180697947 Ry :3P 002: 3P -8.811658432 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.638 0.000 0.000 144.638 :1S 003: 1S -1169.979411413 Ry :2S 003: 2S -157.590222905 Ry :2PP003: 2P* -143.328459390 Ry :2P 003: 2P -138.300452002 Ry :3S 003: 3S -23.588932691 Ry :3PP003: 3P* -18.410154127 Ry :3P 003: 3P -17.639386251 Ry :3DD003: 3D* -8.552558535 Ry :3D 003: 3D -8.418062776 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733503297 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945369 0.000000 14883.117913 14889.063282 :RTO002: 2 38.932547 0.000000 34991.547817 35030.480364 :RTO003: 3 135.808434 0.000000 59854.014783 59989.823217 :RTO004: 4 23.399062 0.000000 439.210913 462.609976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1869196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380118 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1880908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175545 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379445 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000570 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0022504 for atom 1 spin 1) 0.0006818 :BIG check (qbig,qrms,qtot) 0.750D-03 0.809D-03 0.682D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15010 DISTAN 0.0001250 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0005694 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.583D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.9329 Expected 0.0582 Next 0.0594 All 0.9250 :INFO : Bounds 0.593D-01 0.200D+00 0.168D+01 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 5.834 RED 0.933 PRED 0.058 NEXT 0.059 :INFO : DMIXM and Projections 0.593D-01 0.594D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.167D-03 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.142D-02 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1881032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175538 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379436 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.402 0.000 0.000 175.402 partial forces :FOR003: 3.ATOM 1.704 0.000 0.000 1.704 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.402 partial forces :FCA003: 3.ATOM 0.000 0.000 1.704 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.402000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.704000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE854:854. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.75795 *10**21 V / m**2 V20 TOT/SRF= 0.65641 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37898 0.00000 0.00000 -0.37898 0.00000 0.00000 0.00000 -0.37898 0.00000 0.00000 -0.37898 0.00000 0.00000 0.00000 0.75795 0.00000 0.00000 0.75795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79903 *10**21 V / m**2 V20 TOT/SRF= -2.42403 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39952 0.00000 0.00000 1.39952 0.00000 0.00000 0.00000 1.39952 0.00000 0.00000 1.39952 0.00000 0.00000 0.00000 -2.79903 0.00000 0.00000 -2.79903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10429E+00 :EFG003: EFG = -1.82240 *10**21 V / m**2 V20 TOT/SRF= -1.57824 -0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91120 0.00000 0.00000 0.91120 0.00000 0.00000 0.00000 0.91120 0.00000 0.00000 0.91120 0.00000 0.00000 0.00000 -1.82240 0.00000 0.00000 -1.82240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68125 *10**21 V / m**2 V20 TOT/SRF= 1.45601 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84063 0.00000 0.00000 -0.84063 0.00000 0.00000 0.00000 -0.84063 0.00000 0.00000 -0.84063 0.00000 0.00000 0.00000 1.68125 0.00000 0.00000 1.68125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.998 0.000 0.000 778.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.829 0.000 0.000 -142.829 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035716E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638025E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638025E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170963E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170963E-01 :DEN : DENSITY INTEGRALS = -11403.583792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45121 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21436 -0.45121 -0.76316 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4825665 -3.4825665 -3.4778552 -3.4778552 -3.4723284 :EIG00006: -3.4713123 -2.0988555 -2.0987888 -2.0979379 -2.0979094 :EIG00011: -2.0978122 -2.0978122 -2.0977584 -2.0977584 -2.0965603 :EIG00016: -2.0965528 -2.0873302 -2.0827302 -1.3188823 -1.2844942 :EIG00021: -0.7669918 -0.7669918 -0.7627813 -0.7592502 -0.7592502 :EIG00026: -0.7489613 -0.4059166 -0.3169148 0.0155991 0.0182145 :EIG00031: 0.0182145 0.0390722 0.1085997 0.1085997 0.1357857 :EIG00036: 0.1766332 0.2078318 0.2078318 0.2532852 0.2778044 :EIG00041: 0.2778044 0.3565214 0.3932203 0.3959936 0.4228720 :EIG00046: 0.4228720 0.4398966 0.5193260 0.6258857 0.6258857 :EIG00051: 0.6771895 0.6781821 0.7128843 0.7236471 0.8581515 :EIG00056: 0.8862790 0.9141259 0.9264224 0.9316321 0.9534779 :EIG00061: 0.9534779 0.9553327 0.9751953 0.9751953 1.0668409 :EIG00066: 1.0668409 1.0900286 1.1744264 1.2648548 1.2648548 :EIG00071: 1.2708729 1.3247833 1.4003013 1.4472673 1.4523755 :EIG00076: 1.4523755 1.4640772 1.4640772 1.5430696 1.6150829 :EIG00081: 1.6231809 1.7366771 1.7366771 1.7552750 1.8074148 :EIG00086: 1.8137175 1.8137175 1.8223223 1.8753526 1.9959666 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200911 0.241034 2.00000000 :BAN00039: 39 0.215976 0.297760 2.00000000 :BAN00040: 40 0.234794 0.297760 2.00000000 :BAN00041: 41 0.267469 0.325265 2.00000000 :BAN00042: 42 0.298924 0.358218 2.00000000 :BAN00043: 43 0.305335 0.395992 2.00000000 :BAN00044: 44 0.305335 0.400027 2.00000000 :BAN00045: 45 0.358148 0.423048 1.93136586 :BAN00046: 46 0.359323 0.423048 1.90203269 :BAN00047: 47 0.379989 0.521719 0.08639016 :BAN00048: 48 0.379989 0.534378 0.08021130 :BAN00049: 49 0.465312 0.625886 0.00000000 :BAN00050: 50 0.465312 0.625886 0.00000000 :BAN00051: 51 0.662006 0.781471 0.00000000 :BAN00052: 52 0.678182 0.807582 0.00000000 :BAN00053: 53 0.712884 0.835328 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90515 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4343 6.1887 0.0269 2.1228 4.3115 0.0000 1.3021 1.2669 1.1714 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4381 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1146 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.708201 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0156 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6001 0.2173 0.0566 0.3263 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.740125 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804858 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616109 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.138500228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377766745 Ry :2S 001: 2S -59.302173149 Ry :2PP001: 2P* -51.004375155 Ry :2P 001: 2P -50.086953249 Ry :3S 001: 3S -5.971005093 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.634 0.000 0.000 -603.634 :1S 002: 1S -860.201297724 Ry :2S 002: 2S -108.334391129 Ry :2PP002: 2P* -96.690848892 Ry :2P 002: 2P -94.003577024 Ry :3S 002: 3S -13.091722874 Ry :3PP002: 3P* -9.180693736 Ry :3P 002: 3P -8.811654244 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.548 0.000 0.000 144.548 :1S 003: 1S -1169.979415232 Ry :2S 003: 2S -157.590226500 Ry :2PP003: 2P* -143.328463041 Ry :2P 003: 2P -138.300455643 Ry :3S 003: 3S -23.588935558 Ry :3PP003: 3P* -18.410157005 Ry :3P 003: 3P -17.639389115 Ry :3DD003: 3D* -8.552561446 Ry :3D 003: 3D -8.418065682 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733508755 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945355 0.000000 14883.117920 14889.063275 :RTO002: 2 38.932489 0.000000 34991.547791 35030.480280 :RTO003: 3 135.808435 0.000000 59854.014805 59989.823241 :RTO004: 4 23.399066 0.000000 439.210914 462.609980 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380109 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1881032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175538 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379436 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000565 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000167 :DIS : CHARGE DISTANCE ( 0.0021711 for atom 1 spin 1) 0.0006580 :BIG check (qbig,qrms,qtot) 0.724D-03 0.780D-03 0.658D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15012 DISTAN 0.0001202 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0005493 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.601D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9631 Expected 0.0594 Next 0.0383 All 0.9647 :INFO : Bounds 0.615D-01 0.200D+00 0.261D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 6.013 RED 0.963 PRED 0.059 NEXT 0.038 :INFO : DMIXM and Projections 0.615D-01 0.383D-01 :DIRP : |BROYD|= 0.779D-03 |PRATT|= 0.172D-03 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.218D-02 |PRATT|= 0.143D-02 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1882243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175455 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379395 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726614 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.364 0.000 0.000 175.364 partial forces :FOR003: 3.ATOM 1.719 0.000 0.000 1.719 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.364 partial forces :FCA003: 3.ATOM 0.000 0.000 1.719 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.364000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.719000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE855:855. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.74018 *10**21 V / m**2 V20 TOT/SRF= 0.64102 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37009 0.00000 0.00000 -0.37009 0.00000 0.00000 0.00000 -0.37009 0.00000 0.00000 -0.37009 0.00000 0.00000 0.00000 0.74018 0.00000 0.00000 0.74018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79175 *10**21 V / m**2 V20 TOT/SRF= -2.41773 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39587 0.00000 0.00000 1.39587 0.00000 0.00000 0.00000 1.39587 0.00000 0.00000 1.39587 0.00000 0.00000 0.00000 -2.79175 0.00000 0.00000 -2.79175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.82495 *10**21 V / m**2 V20 TOT/SRF= -1.58045 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91247 0.00000 0.00000 0.91247 0.00000 0.00000 0.00000 0.91247 0.00000 0.00000 0.91247 0.00000 0.00000 0.00000 -1.82495 0.00000 0.00000 -1.82495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54424E+00 :EFG004: EFG = 1.68089 *10**21 V / m**2 V20 TOT/SRF= 1.45569 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84045 0.00000 0.00000 -0.84045 0.00000 0.00000 0.00000 -0.84045 0.00000 0.00000 -0.84045 0.00000 0.00000 0.00000 1.68089 0.00000 0.00000 1.68089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.698 0.000 0.000 778.698 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.200 0.000 0.000 -142.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438002E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438002E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638231E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638231E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170979E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170979E-01 :DEN : DENSITY INTEGRALS = -11403.580307 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45124 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21440 -0.45124 -0.76316 v5,v5c,v5x -0.36612 0.32796 -0.69409 :VZERY:v0,v0c,v0x -0.70561 0.00000 -0.70561 v5,v5c,v5x -0.70561 0.00000 -0.70561 :VZERX:v0,v0c,v0x 0.19300 0.78466 -0.59166 v5,v5c,v5x 0.19300 0.78466 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4840 E(BOTTOM)= -3.520 E(TOP)= -3.448 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4826690 -3.4826690 -3.4779583 -3.4779583 -3.4723563 :EIG00006: -3.4713403 -2.0988305 -2.0987638 -2.0979131 -2.0978845 :EIG00011: -2.0977882 -2.0977882 -2.0977345 -2.0977345 -2.0965365 :EIG00016: -2.0965290 -2.0873444 -2.0827441 -1.3189085 -1.2845211 :EIG00021: -0.7670081 -0.7670081 -0.7627903 -0.7592663 -0.7592663 :EIG00026: -0.7489705 -0.4058959 -0.3168988 0.0155750 0.0181892 :EIG00031: 0.0181892 0.0390462 0.1085735 0.1085735 0.1357857 :EIG00036: 0.1766044 0.2078194 0.2078194 0.2532157 0.2778041 :EIG00041: 0.2778041 0.3564985 0.3931983 0.3959012 0.4228485 :EIG00046: 0.4228485 0.4397982 0.5193157 0.6258711 0.6258711 :EIG00051: 0.6771812 0.6781878 0.7128860 0.7236216 0.8581449 :EIG00056: 0.8862627 0.9141181 0.9264089 0.9316307 0.9534766 :EIG00061: 0.9534766 0.9553237 0.9751942 0.9751942 1.0668350 :EIG00066: 1.0668350 1.0900303 1.1744188 1.2648479 1.2648479 :EIG00071: 1.2708724 1.3247760 1.4002974 1.4472859 1.4523769 :EIG00076: 1.4523769 1.4640684 1.4640684 1.5430871 1.6150773 :EIG00081: 1.6231810 1.7366783 1.7366783 1.7552563 1.8074146 :EIG00086: 1.8137150 1.8137150 1.8223175 1.8753614 1.9959583 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200901 0.241030 2.00000000 :BAN00039: 39 0.215962 0.297763 2.00000000 :BAN00040: 40 0.234774 0.297763 2.00000000 :BAN00041: 41 0.267459 0.325206 2.00000000 :BAN00042: 42 0.298889 0.358192 2.00000000 :BAN00043: 43 0.305300 0.395899 2.00000000 :BAN00044: 44 0.305300 0.400006 2.00000000 :BAN00045: 45 0.358113 0.423025 1.93136306 :BAN00046: 46 0.359288 0.423025 1.90201503 :BAN00047: 47 0.379945 0.521694 0.08639489 :BAN00048: 48 0.379945 0.534357 0.08021986 :BAN00049: 49 0.465248 0.625871 0.00000000 :BAN00050: 50 0.465248 0.625871 0.00000000 :BAN00051: 51 0.662004 0.781465 0.00000000 :BAN00052: 52 0.678188 0.807585 0.00000000 :BAN00053: 53 0.712886 0.835317 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90511 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4343 6.1892 0.0269 2.1228 4.3114 0.0000 1.3021 1.2672 1.1716 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4382 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1151 0.3399 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.730591 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0156 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.5999 0.2172 0.0566 0.3262 0.0100 0.3392 :VZZ002: EFG INSIDE SPHERE 2 = -2.738051 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805344 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496700 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616171 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.140126958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377796373 Ry :2S 001: 2S -59.302260558 Ry :2PP001: 2P* -51.004455674 Ry :2P 001: 2P -50.087034364 Ry :3S 001: 3S -5.971088301 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.567 0.000 0.000 -603.567 :1S 002: 1S -860.201272765 Ry :2S 002: 2S -108.334363187 Ry :2PP002: 2P* -96.690821300 Ry :2P 002: 2P -94.003549387 Ry :3S 002: 3S -13.091698107 Ry :3PP002: 3P* -9.180669103 Ry :3P 002: 3P -8.811629740 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.001 0.000 0.000 144.001 :1S 003: 1S -1169.979437809 Ry :2S 003: 2S -157.590247500 Ry :2PP003: 2P* -143.328484434 Ry :2P 003: 2P -138.300476972 Ry :3S 003: 3S -23.588951105 Ry :3PP003: 3P* -18.410172640 Ry :3P 003: 3P -17.639404641 Ry :3DD003: 3D* -8.552577335 Ry :3D 003: 3D -8.418081532 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733539685 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945287 0.000000 14883.117852 14889.063139 :RTO002: 2 38.932125 0.000000 34991.547648 35030.479772 :RTO003: 3 135.808362 0.000000 59854.014961 59989.823323 :RTO004: 4 23.399082 0.000000 439.210918 462.610000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1862700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379969 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1882243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175455 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379395 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015166 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002522 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000465 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000202 :DIS : CHARGE DISTANCE ( 0.0015166 for atom 1 spin 1) 0.0004589 :BIG check (qbig,qrms,qtot) 0.506D-03 0.544D-03 0.459D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15028 DISTAN 0.0000833 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0003841 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.703D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.6961 Expected 0.0383 Next 0.1097 All 0.6990 :INFO : Bounds 0.879D-01 0.200D+00 0.912D+00 0.879D-01 :DIRM : MEMORY 8/8 RESCALE 7.030 RED 0.696 PRED 0.038 NEXT 0.110 :INFO : DMIXM and Projections 0.879D-01 0.110D+00 :DIRP : |BROYD|= 0.176D-02 |PRATT|= 0.199D-03 ANGLE= 39.4 DEGREES :DIRB : |BROYD|= 0.464D-02 |PRATT|= 0.143D-02 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379346 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.131 0.000 0.000 175.131 partial forces :FOR003: 3.ATOM 1.801 0.000 0.000 1.801 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.131 partial forces :FCA003: 3.ATOM 0.000 0.000 1.801 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.131000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.801000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE856:856. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40786E+00 :EFG001: EFG = 0.69639 *10**21 V / m**2 V20 TOT/SRF= 0.60309 -0.03339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34819 0.00000 0.00000 -0.34819 0.00000 0.00000 0.00000 -0.34819 0.00000 0.00000 -0.34819 0.00000 0.00000 0.00000 0.69639 0.00000 0.00000 0.69639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.77631 *10**21 V / m**2 V20 TOT/SRF= -2.40436 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38816 0.00000 0.00000 1.38816 0.00000 0.00000 0.00000 1.38816 0.00000 0.00000 1.38816 0.00000 0.00000 0.00000 -2.77631 0.00000 0.00000 -2.77631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10426E+00 :EFG003: EFG = -1.83089 *10**21 V / m**2 V20 TOT/SRF= -1.58560 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91545 0.00000 0.00000 0.91545 0.00000 0.00000 0.00000 0.91545 0.00000 0.00000 0.91545 0.00000 0.00000 0.00000 -1.83089 0.00000 0.00000 -1.83089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54421E+00 :EFG004: EFG = 1.68045 *10**21 V / m**2 V20 TOT/SRF= 1.45531 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 1.68045 0.00000 0.00000 1.68045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.280 0.000 0.000 778.280 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.441 0.000 0.000 -141.441 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638657E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171018E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171018E-01 :DEN : DENSITY INTEGRALS = -11403.568933 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45133 0.32794 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21450 -0.45133 -0.76318 v5,v5c,v5x -0.36615 0.32794 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78466 -0.59165 v5,v5c,v5x 0.19301 0.78466 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829317 -3.4829317 -3.4782210 -3.4782210 -3.4724538 :EIG00006: -3.4714377 -2.0988133 -2.0987467 -2.0978962 -2.0978677 :EIG00011: -2.0977743 -2.0977743 -2.0977206 -2.0977206 -2.0965232 :EIG00016: -2.0965158 -2.0873593 -2.0827588 -1.3189385 -1.2845521 :EIG00021: -0.7670270 -0.7670270 -0.7627963 -0.7592851 -0.7592851 :EIG00026: -0.7489768 -0.4058752 -0.3168851 0.0155435 0.0181601 :EIG00031: 0.0181601 0.0390155 0.1085432 0.1085432 0.1357657 :EIG00036: 0.1765168 0.2077639 0.2077639 0.2530272 0.2777764 :EIG00041: 0.2777764 0.3564171 0.3931255 0.3956605 0.4227668 :EIG00046: 0.4227668 0.4395447 0.5192849 0.6258176 0.6258176 :EIG00051: 0.6771605 0.6781941 0.7128911 0.7235411 0.8581351 :EIG00056: 0.8862419 0.9141052 0.9263924 0.9316166 0.9534686 :EIG00061: 0.9534686 0.9553102 0.9751951 0.9751951 1.0668238 :EIG00066: 1.0668238 1.0900329 1.1744016 1.2648319 1.2648319 :EIG00071: 1.2708606 1.3247648 1.4002728 1.4473131 1.4523688 :EIG00076: 1.4523688 1.4640517 1.4640517 1.5431044 1.6150618 :EIG00081: 1.6231819 1.7366789 1.7366789 1.7552217 1.8074148 :EIG00086: 1.8137040 1.8137040 1.8223106 1.8753725 1.9959400 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200855 0.241002 2.00000000 :BAN00039: 39 0.215905 0.297745 2.00000000 :BAN00040: 40 0.234704 0.297745 2.00000000 :BAN00041: 41 0.267411 0.325041 2.00000000 :BAN00042: 42 0.298781 0.358107 2.00000000 :BAN00043: 43 0.305212 0.395659 2.00000000 :BAN00044: 44 0.305212 0.399938 2.00000000 :BAN00045: 45 0.358007 0.422943 1.93138023 :BAN00046: 46 0.359180 0.422943 1.90199405 :BAN00047: 47 0.379815 0.521619 0.08639873 :BAN00048: 48 0.379815 0.534294 0.08022699 :BAN00049: 49 0.465072 0.625818 0.00000000 :BAN00050: 50 0.465072 0.625818 0.00000000 :BAN00051: 51 0.662003 0.781446 0.00000000 :BAN00052: 52 0.678194 0.807587 0.00000000 :BAN00053: 53 0.712891 0.835289 0.00000000 Energy to separate low and high energystates: -0.04903 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90499 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4342 6.1904 0.0269 2.1228 4.3114 0.0000 1.3019 1.2680 1.1721 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4384 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3705 0.2149 6.1163 0.3397 0.0207 0.2569 :VZZ001: EFG INSIDE SPHERE 1 = 0.779637 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0069 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1975 1.5996 0.2172 0.0566 0.3261 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.733058 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.806343 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496693 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0554 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616552 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.145007750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5549260008 = 26.2266016263 sum_i Sigma_oo(i)*n(i)/2= 82.2496371138 *n/2= 82.2549104479 :EORB -0.69088503126 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377966464 Ry :2S 001: 2S -59.302528602 Ry :2PP001: 2P* -51.004712681 Ry :2P 001: 2P -50.087292309 Ry :3S 001: 3S -5.971310030 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.502 0.000 0.000 -603.502 :1S 002: 1S -860.201272335 Ry :2S 002: 2S -108.334353816 Ry :2PP002: 2P* -96.690813255 Ry :2P 002: 2P -94.003541168 Ry :3S 002: 3S -13.091683412 Ry :3PP002: 3P* -9.180654485 Ry :3P 002: 3P -8.811615115 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.320 0.000 0.000 143.320 :1S 003: 1S -1169.979468791 Ry :2S 003: 2S -157.590275473 Ry :2PP003: 2P* -143.328513155 Ry :2P 003: 2P -138.300505569 Ry :3S 003: 3S -23.588968705 Ry :3PP003: 3P* -18.410190406 Ry :3P 003: 3P -17.639422199 Ry :3DD003: 3D* -8.552595580 Ry :3D 003: 3D -8.418099704 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733575681 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945224 0.000000 14883.118582 14889.063806 :RTO002: 2 38.931741 0.000000 34991.547728 35030.479469 :RTO003: 3 135.808056 0.000000 59854.015264 59989.823320 :RTO004: 4 23.399085 0.000000 439.210922 462.610007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536438 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379472 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379346 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0004535 for atom 1 spin 1) 0.0001356 :BIG check (qbig,qrms,qtot) 0.151D-03 0.162D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15063 DISTAN 0.0000324 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0001177 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.694D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.3501 Expected 0.1097 Next 0.3494 All 0.3082 :INFO : Bounds 0.176D+00 0.200D+00 0.286D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 6.939 RED 0.350 PRED 0.110 NEXT 0.349 :INFO : DMIXM and Projections 0.176D+00 0.349D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.153D-03 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.881D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175094 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379361 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.778 0.000 0.000 174.778 partial forces :FOR003: 3.ATOM 1.879 0.000 0.000 1.879 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.778 partial forces :FCA003: 3.ATOM 0.000 0.000 1.879 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.778000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.879000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE857:857. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.69765 *10**21 V / m**2 V20 TOT/SRF= 0.60418 -0.03339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34882 0.00000 0.00000 -0.34882 0.00000 0.00000 0.00000 -0.34882 0.00000 0.00000 -0.34882 0.00000 0.00000 0.00000 0.69765 0.00000 0.00000 0.69765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77468 *10**21 V / m**2 V20 TOT/SRF= -2.40294 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38734 0.00000 0.00000 1.38734 0.00000 0.00000 0.00000 1.38734 0.00000 0.00000 1.38734 0.00000 0.00000 0.00000 -2.77468 0.00000 0.00000 -2.77468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.83123 *10**21 V / m**2 V20 TOT/SRF= -1.58590 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91562 0.00000 0.00000 0.91562 0.00000 0.00000 0.00000 0.91562 0.00000 0.00000 0.91562 0.00000 0.00000 0.00000 -1.83123 0.00000 0.00000 -1.83123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68057 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68057 0.00000 0.00000 1.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.359 0.000 0.000 778.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.647 0.000 0.000 -141.647 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438976E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638656E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638656E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171021E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171021E-01 :DEN : DENSITY INTEGRALS = -11403.567068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45133 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21451 -0.45133 -0.76318 v5,v5c,v5x -0.36614 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78466 -0.59165 v5,v5c,v5x 0.19301 0.78466 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829502 -3.4829502 -3.4782396 -3.4782396 -3.4724829 :EIG00006: -3.4714669 -2.0988246 -2.0987580 -2.0979076 -2.0978790 :EIG00011: -2.0977862 -2.0977862 -2.0977325 -2.0977325 -2.0965353 :EIG00016: -2.0965279 -2.0873542 -2.0827537 -1.3189291 -1.2845424 :EIG00021: -0.7670217 -0.7670217 -0.7627918 -0.7592799 -0.7592799 :EIG00026: -0.7489723 -0.4058826 -0.3168918 0.0155509 0.0181693 :EIG00031: 0.0181693 0.0390245 0.1085526 0.1085526 0.1357571 :EIG00036: 0.1765084 0.2077499 0.2077499 0.2530137 0.2777649 :EIG00041: 0.2777649 0.3563968 0.3931094 0.3956452 0.4227507 :EIG00046: 0.4227507 0.4395291 0.5192816 0.6258061 0.6258061 :EIG00051: 0.6771571 0.6781921 0.7128906 0.7235317 0.8581360 :EIG00056: 0.8862464 0.9141060 0.9263962 0.9316114 0.9534674 :EIG00061: 0.9534674 0.9553117 0.9751961 0.9751961 1.0668241 :EIG00066: 1.0668241 1.0900312 1.1744014 1.2648314 1.2648314 :EIG00071: 1.2708564 1.3247658 1.4002669 1.4473090 1.4523644 :EIG00076: 1.4523644 1.4640521 1.4640521 1.5430972 1.6150601 :EIG00081: 1.6231821 1.7366779 1.7366779 1.7552235 1.8074150 :EIG00086: 1.8137020 1.8137020 1.8223108 1.8753680 1.9959394 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200846 0.240994 2.00000000 :BAN00039: 39 0.215892 0.297736 2.00000000 :BAN00040: 40 0.234693 0.297736 2.00000000 :BAN00041: 41 0.267400 0.325025 2.00000000 :BAN00042: 42 0.298765 0.358086 2.00000000 :BAN00043: 43 0.305201 0.395643 2.00000000 :BAN00044: 44 0.305201 0.399923 2.00000000 :BAN00045: 45 0.357988 0.422927 1.93139351 :BAN00046: 46 0.359162 0.422927 1.90200164 :BAN00047: 47 0.379794 0.521609 0.08639264 :BAN00048: 48 0.379794 0.534287 0.08021221 :BAN00049: 49 0.465054 0.625806 0.00000000 :BAN00050: 50 0.465054 0.625806 0.00000000 :BAN00051: 51 0.662004 0.781442 0.00000000 :BAN00052: 52 0.678192 0.807585 0.00000000 :BAN00053: 53 0.712891 0.835286 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053917 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1897 0.0269 2.1228 4.3115 0.0000 1.3008 1.2707 1.1715 2.4467 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4384 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1156 0.3398 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.887296 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0069 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.738687 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1148 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805698 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496705 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8946 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1708 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615758 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143587757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378027742 Ry :2S 001: 2S -59.302575539 Ry :2PP001: 2P* -51.004761733 Ry :2P 001: 2P -50.087341168 Ry :3S 001: 3S -5.971332901 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.540 0.000 0.000 -603.540 :1S 002: 1S -860.201288134 Ry :2S 002: 2S -108.334368824 Ry :2PP002: 2P* -96.690828416 Ry :2P 002: 2P -94.003556308 Ry :3S 002: 3S -13.091695512 Ry :3PP002: 3P* -9.180666525 Ry :3P 002: 3P -8.811627082 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.489 0.000 0.000 143.489 :1S 003: 1S -1169.979463586 Ry :2S 003: 2S -157.590270239 Ry :2PP003: 2P* -143.328507923 Ry :2P 003: 2P -138.300500337 Ry :3S 003: 3S -23.588963523 Ry :3PP003: 3P* -18.410185224 Ry :3P 003: 3P -17.639417018 Ry :3DD003: 3D* -8.552590392 Ry :3D 003: 3D -8.418094517 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733563803 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945908 0.000000 14883.119146 14889.065054 :RTO002: 2 38.933570 0.000000 34991.547833 35030.481403 :RTO003: 3 135.809134 0.000000 59854.015267 59989.824401 :RTO004: 4 23.399087 0.000000 439.210919 462.610007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1849896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380234 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175094 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379361 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003216 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000704 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000190 :DIS : CHARGE DISTANCE ( 0.0005474 for atom 1 spin 1) 0.0002396 :BIG check (qbig,qrms,qtot) 0.182D-03 0.226D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15065 DISTAN 0.0001688 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002366 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.622D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 3.9507 Expected 0.3494 Next 0.1632 All 2.1454 :INFO : Bounds 0.879D-01 0.200D+00 0.613D+00 0.879D-01 :DIRM : MEMORY 8/8 RESCALE 6.221 RED 3.951 PRED 0.349 NEXT 0.163 :INFO : DMIXM and Projections 0.879D-01 0.163D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.357D-03 ANGLE= 93.3 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.942D-03 ANGLE= 110.2 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884609 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175108 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379341 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727822 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.819 0.000 0.000 174.819 partial forces :FOR003: 3.ATOM 1.842 0.000 0.000 1.842 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.819 partial forces :FCA003: 3.ATOM 0.000 0.000 1.842 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.819000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.842000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE858:858. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40786E+00 :EFG001: EFG = 0.69198 *10**21 V / m**2 V20 TOT/SRF= 0.59927 -0.03340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34599 0.00000 0.00000 -0.34599 0.00000 0.00000 0.00000 -0.34599 0.00000 0.00000 -0.34599 0.00000 0.00000 0.00000 0.69198 0.00000 0.00000 0.69198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77380 *10**21 V / m**2 V20 TOT/SRF= -2.40218 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38690 0.00000 0.00000 1.38690 0.00000 0.00000 0.00000 1.38690 0.00000 0.00000 1.38690 0.00000 0.00000 0.00000 -2.77380 0.00000 0.00000 -2.77380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10426E+00 :EFG003: EFG = -1.83170 *10**21 V / m**2 V20 TOT/SRF= -1.58630 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91585 0.00000 0.00000 0.91585 0.00000 0.00000 0.00000 0.91585 0.00000 0.00000 0.91585 0.00000 0.00000 0.00000 -1.83170 0.00000 0.00000 -1.83170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54421E+00 :EFG004: EFG = 1.68074 *10**21 V / m**2 V20 TOT/SRF= 1.45557 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68074 0.00000 0.00000 1.68074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.112 0.000 0.000 778.112 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.603 0.000 0.000 -141.603 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033596E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033596E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638702E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171029E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171029E-01 :DEN : DENSITY INTEGRALS = -11403.568134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45133 0.32794 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21450 -0.45133 -0.76317 v5,v5c,v5x -0.36615 0.32794 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78466 -0.59165 v5,v5c,v5x 0.19301 0.78466 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829358 -3.4829358 -3.4782252 -3.4782252 -3.4724570 :EIG00006: -3.4714410 -2.0988176 -2.0987510 -2.0979006 -2.0978720 :EIG00011: -2.0977799 -2.0977799 -2.0977261 -2.0977261 -2.0965292 :EIG00016: -2.0965217 -2.0873593 -2.0827589 -1.3189384 -1.2845519 :EIG00021: -0.7670270 -0.7670270 -0.7627962 -0.7592851 -0.7592851 :EIG00026: -0.7489767 -0.4058771 -0.3168873 0.0155433 0.0181604 :EIG00031: 0.0181604 0.0390155 0.1085434 0.1085434 0.1357630 :EIG00036: 0.1765141 0.2077623 0.2077623 0.2530241 0.2777748 :EIG00041: 0.2777748 0.3564153 0.3931232 0.3956568 0.4227646 :EIG00046: 0.4227646 0.4395408 0.5192826 0.6258154 0.6258154 :EIG00051: 0.6771601 0.6781927 0.7128915 0.7235386 0.8581344 :EIG00056: 0.8862419 0.9141035 0.9263923 0.9316158 0.9534679 :EIG00061: 0.9534679 0.9553093 0.9751950 0.9751950 1.0668229 :EIG00066: 1.0668229 1.0900330 1.1744009 1.2648304 1.2648304 :EIG00071: 1.2708582 1.3247628 1.4002718 1.4473129 1.4523676 :EIG00076: 1.4523676 1.4640507 1.4640507 1.5431027 1.6150617 :EIG00081: 1.6231816 1.7366782 1.7366782 1.7552215 1.8074138 :EIG00086: 1.8137025 1.8137025 1.8223107 1.8753709 1.9959376 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200853 0.241001 2.00000000 :BAN00039: 39 0.215903 0.297743 2.00000000 :BAN00040: 40 0.234702 0.297743 2.00000000 :BAN00041: 41 0.267409 0.325038 2.00000000 :BAN00042: 42 0.298779 0.358105 2.00000000 :BAN00043: 43 0.305209 0.395655 2.00000000 :BAN00044: 44 0.305209 0.399935 2.00000000 :BAN00045: 45 0.358004 0.422941 1.93138090 :BAN00046: 46 0.359177 0.422941 1.90199431 :BAN00047: 47 0.379812 0.521617 0.08639785 :BAN00048: 48 0.379812 0.534291 0.08022694 :BAN00049: 49 0.465069 0.625815 0.00000000 :BAN00050: 50 0.465069 0.625815 0.00000000 :BAN00051: 51 0.662003 0.781445 0.00000000 :BAN00052: 52 0.678193 0.807586 0.00000000 :BAN00053: 53 0.712891 0.835288 0.00000000 Energy to separate low and high energystates: -0.04903 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90499 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053820 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1896 0.0269 2.1228 4.3115 0.0000 1.3008 1.2707 1.1715 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4384 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1155 0.3398 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.891097 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0069 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.739286 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538194 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805785 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2935 0.0852 -0.8239 0.0209 -0.8946 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0554 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615661 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143175358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.377990875 Ry :2S 001: 2S -59.302546772 Ry :2PP001: 2P* -51.004731910 Ry :2P 001: 2P -50.087311440 Ry :3S 001: 3S -5.971314250 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.396 0.000 0.000 -603.396 :1S 002: 1S -860.201275432 Ry :2S 002: 2S -108.334357943 Ry :2PP002: 2P* -96.690817184 Ry :2P 002: 2P -94.003545122 Ry :3S 002: 3S -13.091688780 Ry :3PP002: 3P* -9.180659804 Ry :3P 002: 3P -8.811620423 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.468 0.000 0.000 143.468 :1S 003: 1S -1169.979468623 Ry :2S 003: 2S -157.590275376 Ry :2PP003: 2P* -143.328513031 Ry :2P 003: 2P -138.300505450 Ry :3S 003: 3S -23.588969159 Ry :3PP003: 3P* -18.410190850 Ry :3P 003: 3P -17.639422654 Ry :3DD003: 3D* -8.552595983 Ry :3D 003: 3D -8.418100111 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733575636 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945880 0.000000 14883.118884 14889.064764 :RTO002: 2 38.933520 0.000000 34991.547703 35030.481223 :RTO003: 3 135.809218 0.000000 59854.015265 59989.824482 :RTO004: 4 23.399103 0.000000 439.210922 462.610026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1851102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178744 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380314 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884609 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175108 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379341 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000775 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0006104 for atom 1 spin 1) 0.0002638 :BIG check (qbig,qrms,qtot) 0.203D-03 0.249D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15067 DISTAN 0.0001718 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002509 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.572D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.0394 Expected 0.1632 Next 0.1030 All 1.0553 :INFO : Bounds 0.833D-01 0.200D+00 0.970D+00 0.833D-01 :DIRM : MEMORY 8/8 RESCALE 5.721 RED 1.039 PRED 0.163 NEXT 0.103 :INFO : DMIXM and Projections 0.833D-01 0.103D+00 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.317D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.978D-03 |PRATT|= 0.932D-03 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175132 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379383 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966795 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727797 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.716 0.000 0.000 174.716 partial forces :FOR003: 3.ATOM 1.865 0.000 0.000 1.865 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.716 partial forces :FCA003: 3.ATOM 0.000 0.000 1.865 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.716000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.865000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE859:859. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.71030 *10**21 V / m**2 V20 TOT/SRF= 0.61514 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35515 0.00000 0.00000 -0.35515 0.00000 0.00000 0.00000 -0.35515 0.00000 0.00000 -0.35515 0.00000 0.00000 0.00000 0.71030 0.00000 0.00000 0.71030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77521 *10**21 V / m**2 V20 TOT/SRF= -2.40340 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38760 0.00000 0.00000 1.38760 0.00000 0.00000 0.00000 1.38760 0.00000 0.00000 1.38760 0.00000 0.00000 0.00000 -2.77521 0.00000 0.00000 -2.77521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.83028 *10**21 V / m**2 V20 TOT/SRF= -1.58507 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91514 0.00000 0.00000 0.91514 0.00000 0.00000 0.00000 0.91514 0.00000 0.00000 0.91514 0.00000 0.00000 0.00000 -1.83028 0.00000 0.00000 -1.83028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.68052 *10**21 V / m**2 V20 TOT/SRF= 1.45537 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 1.68052 0.00000 0.00000 1.68052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.490 0.000 0.000 778.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.682 0.000 0.000 -141.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439246E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638582E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638582E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171011E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171011E-01 :DEN : DENSITY INTEGRALS = -11403.567333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45132 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21449 -0.45132 -0.76318 v5,v5c,v5x -0.36614 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59165 v5,v5c,v5x 0.19301 0.78467 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829276 -3.4829276 -3.4782170 -3.4782170 -3.4725027 :EIG00006: -3.4714867 -2.0988269 -2.0987602 -2.0979098 -2.0978812 :EIG00011: -2.0977879 -2.0977879 -2.0977342 -2.0977342 -2.0965369 :EIG00016: -2.0965295 -2.0873507 -2.0827503 -1.3189222 -1.2845353 :EIG00021: -0.7670179 -0.7670179 -0.7627898 -0.7592761 -0.7592761 :EIG00026: -0.7489702 -0.4058851 -0.3168939 0.0155574 0.0181758 :EIG00031: 0.0181758 0.0390312 0.1085594 0.1085594 0.1357559 :EIG00036: 0.1765184 0.2077466 0.2077466 0.2530337 0.2777623 :EIG00041: 0.2777623 0.3563865 0.3931025 0.3956698 0.4227485 :EIG00046: 0.4227485 0.4395547 0.5192849 0.6258041 0.6258041 :EIG00051: 0.6771550 0.6781916 0.7128879 0.7235391 0.8581372 :EIG00056: 0.8862499 0.9141080 0.9263991 0.9316097 0.9534695 :EIG00061: 0.9534695 0.9553134 0.9751965 0.9751965 1.0668259 :EIG00066: 1.0668259 1.0900282 1.1744039 1.2648340 1.2648340 :EIG00071: 1.2708569 1.3247682 1.4002681 1.4473051 1.4523639 :EIG00076: 1.4523639 1.4640543 1.4640543 1.5430937 1.6150605 :EIG00081: 1.6231821 1.7366776 1.7366776 1.7552281 1.8074157 :EIG00086: 1.8137034 1.8137034 1.8223100 1.8753640 1.9959421 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200850 0.240995 2.00000000 :BAN00039: 39 0.215891 0.297735 2.00000000 :BAN00040: 40 0.234697 0.297735 2.00000000 :BAN00041: 41 0.267400 0.325037 2.00000000 :BAN00042: 42 0.298768 0.358076 2.00000000 :BAN00043: 43 0.305201 0.395668 2.00000000 :BAN00044: 44 0.305201 0.399916 2.00000000 :BAN00045: 45 0.357985 0.422925 1.93140726 :BAN00046: 46 0.359160 0.422925 1.90201270 :BAN00047: 47 0.379792 0.521611 0.08638778 :BAN00048: 48 0.379792 0.534293 0.08019226 :BAN00049: 49 0.465065 0.625804 0.00000000 :BAN00050: 50 0.465065 0.625804 0.00000000 :BAN00051: 51 0.662002 0.781441 0.00000000 :BAN00052: 52 0.678192 0.807585 0.00000000 :BAN00053: 53 0.712888 0.835288 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1897 0.0269 2.1228 4.3115 0.0000 1.3009 1.2705 1.1714 2.4469 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4384 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1155 0.3398 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.874318 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.738844 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805554 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496701 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615767 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143316861 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378053151 Ry :2S 001: 2S -59.302578887 Ry :2PP001: 2P* -51.004767873 Ry :2P 001: 2P -50.087347062 Ry :3S 001: 3S -5.971323807 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.604 0.000 0.000 -603.604 :1S 002: 1S -860.201291503 Ry :2S 002: 2S -108.334371936 Ry :2PP002: 2P* -96.690831600 Ry :2P 002: 2P -94.003559483 Ry :3S 002: 3S -13.091697369 Ry :3PP002: 3P* -9.180668384 Ry :3P 002: 3P -8.811628924 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.510 0.000 0.000 143.510 :1S 003: 1S -1169.979460072 Ry :2S 003: 2S -157.590266617 Ry :2PP003: 2P* -143.328504317 Ry :2P 003: 2P -138.300496728 Ry :3S 003: 3S -23.588959781 Ry :3PP003: 3P* -18.410181484 Ry :3P 003: 3P -17.639413276 Ry :3DD003: 3D* -8.552586656 Ry :3D 003: 3D -8.418090780 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733554106 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945915 0.000000 14883.119501 14889.065416 :RTO002: 2 38.933583 0.000000 34991.547892 35030.481475 :RTO003: 3 135.809115 0.000000 59854.015264 59989.824379 :RTO004: 4 23.399075 0.000000 439.210916 462.609991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1850531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380232 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175132 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379383 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966795 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000688 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000157 :DIS : CHARGE DISTANCE ( 0.0005343 for atom 1 spin 1) 0.0002379 :BIG check (qbig,qrms,qtot) 0.178D-03 0.224D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15061 DISTAN 0.0001609 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002228 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.9125 Expected 0.1030 Next 0.1141 All 0.8929 :INFO : Bounds 0.933D-01 0.200D+00 0.877D+00 0.933D-01 :DIRM : MEMORY 8/8 RESCALE 5.299 RED 0.912 PRED 0.103 NEXT 0.114 :INFO : DMIXM and Projections 0.933D-01 0.114D+00 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.307D-03 ANGLE= 129.3 DEGREES :DIRB : |BROYD|= 0.798D-04 |PRATT|= 0.924D-03 ANGLE= 133.0 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175119 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379382 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.886 0.000 0.000 174.886 partial forces :FOR003: 3.ATOM 1.828 0.000 0.000 1.828 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.886 partial forces :FCA003: 3.ATOM 0.000 0.000 1.828 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.886000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.828000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE860:860. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.70922 *10**21 V / m**2 V20 TOT/SRF= 0.61420 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35461 0.00000 0.00000 -0.35461 0.00000 0.00000 0.00000 -0.35461 0.00000 0.00000 -0.35461 0.00000 0.00000 0.00000 0.70922 0.00000 0.00000 0.70922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77556 *10**21 V / m**2 V20 TOT/SRF= -2.40370 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38778 0.00000 0.00000 1.38778 0.00000 0.00000 0.00000 1.38778 0.00000 0.00000 1.38778 0.00000 0.00000 0.00000 -2.77556 0.00000 0.00000 -2.77556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.83032 *10**21 V / m**2 V20 TOT/SRF= -1.58510 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91516 0.00000 0.00000 0.91516 0.00000 0.00000 0.00000 0.91516 0.00000 0.00000 0.91516 0.00000 0.00000 0.00000 -1.83032 0.00000 0.00000 -1.83032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.68053 *10**21 V / m**2 V20 TOT/SRF= 1.45538 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 1.68053 0.00000 0.00000 1.68053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.512 0.000 0.000 778.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.724 0.000 0.000 -141.724 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439156E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439156E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638582E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638582E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171011E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171011E-01 :DEN : DENSITY INTEGRALS = -11403.567351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45132 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21450 -0.45132 -0.76318 v5,v5c,v5x -0.36613 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78466 -0.59165 v5,v5c,v5x 0.19301 0.78466 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829286 -3.4829286 -3.4782180 -3.4782180 -3.4724995 :EIG00006: -3.4714835 -2.0988291 -2.0987624 -2.0979120 -2.0978834 :EIG00011: -2.0977902 -2.0977902 -2.0977364 -2.0977364 -2.0965391 :EIG00016: -2.0965317 -2.0873501 -2.0827497 -1.3189209 -1.2845340 :EIG00021: -0.7670172 -0.7670172 -0.7627892 -0.7592754 -0.7592754 :EIG00026: -0.7489696 -0.4058865 -0.3168950 0.0155584 0.0181770 :EIG00031: 0.0181770 0.0390324 0.1085606 0.1085606 0.1357554 :EIG00036: 0.1765170 0.2077466 0.2077466 0.2530319 0.2777617 :EIG00041: 0.2777617 0.3563881 0.3931038 0.3956680 0.4227487 :EIG00046: 0.4227487 0.4395531 0.5192846 0.6258042 0.6258042 :EIG00051: 0.6771556 0.6781913 0.7128883 0.7235380 0.8581375 :EIG00056: 0.8862506 0.9141083 0.9263997 0.9316096 0.9534690 :EIG00061: 0.9534690 0.9553138 0.9751966 0.9751966 1.0668260 :EIG00066: 1.0668260 1.0900285 1.1744039 1.2648339 1.2648339 :EIG00071: 1.2708565 1.3247684 1.4002674 1.4473044 1.4523636 :EIG00076: 1.4523636 1.4640545 1.4640545 1.5430928 1.6150606 :EIG00081: 1.6231821 1.7366775 1.7366775 1.7552284 1.8074157 :EIG00086: 1.8137031 1.8137031 1.8223105 1.8753640 1.9959421 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200849 0.240994 2.00000000 :BAN00039: 39 0.215891 0.297734 2.00000000 :BAN00040: 40 0.234696 0.297734 2.00000000 :BAN00041: 41 0.267400 0.325036 2.00000000 :BAN00042: 42 0.298767 0.358078 2.00000000 :BAN00043: 43 0.305201 0.395666 2.00000000 :BAN00044: 44 0.305201 0.399917 2.00000000 :BAN00045: 45 0.357985 0.422925 1.93140548 :BAN00046: 46 0.359161 0.422925 1.90201188 :BAN00047: 47 0.379793 0.521611 0.08638795 :BAN00048: 48 0.379793 0.534292 0.08019469 :BAN00049: 49 0.465064 0.625804 0.00000000 :BAN00050: 50 0.465064 0.625804 0.00000000 :BAN00051: 51 0.662003 0.781441 0.00000000 :BAN00052: 52 0.678191 0.807584 0.00000000 :BAN00053: 53 0.712888 0.835288 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053868 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1896 0.0269 2.1228 4.3115 0.0000 1.3009 1.2705 1.1714 2.4468 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4384 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1155 0.3398 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.875592 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.738866 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805552 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496701 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1708 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615775 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143340825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378048295 Ry :2S 001: 2S -59.302575552 Ry :2PP001: 2P* -51.004764320 Ry :2P 001: 2P -50.087343529 Ry :3S 001: 3S -5.971323245 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.615 0.000 0.000 -603.615 :1S 002: 1S -860.201294171 Ry :2S 002: 2S -108.334374599 Ry :2PP002: 2P* -96.690834269 Ry :2P 002: 2P -94.003562151 Ry :3S 002: 3S -13.091699648 Ry :3PP002: 3P* -9.180670652 Ry :3P 002: 3P -8.811631180 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.546 0.000 0.000 143.546 :1S 003: 1S -1169.979458846 Ry :2S 003: 2S -157.590265521 Ry :2PP003: 2P* -143.328503193 Ry :2P 003: 2P -138.300495609 Ry :3S 003: 3S -23.588959033 Ry :3PP003: 3P* -18.410180731 Ry :3P 003: 3P -17.639412530 Ry :3DD003: 3D* -8.552585889 Ry :3D 003: 3D -8.418090016 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733552826 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945920 0.000000 14883.119433 14889.065353 :RTO002: 2 38.933614 0.000000 34991.547903 35030.481517 :RTO003: 3 135.809113 0.000000 59854.015254 59989.824367 :RTO004: 4 23.399074 0.000000 439.210916 462.609990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1850586 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178724 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380232 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967006 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175119 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379382 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003366 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000687 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0005395 for atom 1 spin 1) 0.0002400 :BIG check (qbig,qrms,qtot) 0.180D-03 0.226D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15060 DISTAN 0.0001624 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002257 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.0113 Expected 0.1141 Next 0.1166 All 1.0130 :INFO : Bounds 0.921D-01 0.200D+00 0.857D+00 0.921D-01 :DIRM : MEMORY 8/8 RESCALE 4.949 RED 1.011 PRED 0.114 NEXT 0.117 :INFO : DMIXM and Projections 0.921D-01 0.117D+00 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.286D-03 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.917D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175273 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379392 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.897 0.000 0.000 174.897 partial forces :FOR003: 3.ATOM 1.822 0.000 0.000 1.822 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.897 partial forces :FCA003: 3.ATOM 0.000 0.000 1.822 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.822000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE861:861. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.71231 *10**21 V / m**2 V20 TOT/SRF= 0.61688 -0.03334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35615 0.00000 0.00000 -0.35615 0.00000 0.00000 0.00000 -0.35615 0.00000 0.00000 -0.35615 0.00000 0.00000 0.00000 0.71231 0.00000 0.00000 0.71231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77638 *10**21 V / m**2 V20 TOT/SRF= -2.40441 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38819 0.00000 0.00000 1.38819 0.00000 0.00000 0.00000 1.38819 0.00000 0.00000 1.38819 0.00000 0.00000 0.00000 -2.77638 0.00000 0.00000 -2.77638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.82960 *10**21 V / m**2 V20 TOT/SRF= -1.58448 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91480 0.00000 0.00000 0.91480 0.00000 0.00000 0.00000 0.91480 0.00000 0.00000 0.91480 0.00000 0.00000 0.00000 -1.82960 0.00000 0.00000 -1.82960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68031 *10**21 V / m**2 V20 TOT/SRF= 1.45519 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68031 0.00000 0.00000 1.68031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.508 0.000 0.000 778.508 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.431 0.000 0.000 -141.431 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638553E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638553E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171004E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171004E-01 :DEN : DENSITY INTEGRALS = -11403.568010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45131 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21449 -0.45131 -0.76318 v5,v5c,v5x -0.36614 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59165 v5,v5c,v5x 0.19301 0.78467 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829260 -3.4829260 -3.4782153 -3.4782153 -3.4725038 :EIG00006: -3.4714878 -2.0988138 -2.0987471 -2.0978966 -2.0978680 :EIG00011: -2.0977739 -2.0977739 -2.0977201 -2.0977201 -2.0965226 :EIG00016: -2.0965151 -2.0873519 -2.0827515 -1.3189272 -1.2845405 :EIG00021: -0.7670194 -0.7670194 -0.7627908 -0.7592775 -0.7592775 :EIG00026: -0.7489713 -0.4058790 -0.3168879 0.0155538 0.0181710 :EIG00031: 0.0181710 0.0390265 0.1085543 0.1085543 0.1357601 :EIG00036: 0.1765223 0.2077487 0.2077487 0.2530368 0.2777657 :EIG00041: 0.2777657 0.3563862 0.3931031 0.3956727 0.4227503 :EIG00046: 0.4227503 0.4395568 0.5192875 0.6258065 0.6258065 :EIG00051: 0.6771545 0.6781940 0.7128872 0.7235424 0.8581373 :EIG00056: 0.8862484 0.9141092 0.9263980 0.9316108 0.9534712 :EIG00061: 0.9534712 0.9553131 0.9751966 0.9751966 1.0668267 :EIG00066: 1.0668267 1.0900278 1.1744043 1.2648356 1.2648356 :EIG00071: 1.2708603 1.3247695 1.4002700 1.4473073 1.4523655 :EIG00076: 1.4523655 1.4640547 1.4640547 1.5430979 1.6150605 :EIG00081: 1.6231821 1.7366782 1.7366782 1.7552267 1.8074166 :EIG00086: 1.8137055 1.8137055 1.8223092 1.8753660 1.9959439 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200854 0.240999 2.00000000 :BAN00039: 39 0.215893 0.297739 2.00000000 :BAN00040: 40 0.234700 0.297739 2.00000000 :BAN00041: 41 0.267404 0.325039 2.00000000 :BAN00042: 42 0.298769 0.358076 2.00000000 :BAN00043: 43 0.305203 0.395671 2.00000000 :BAN00044: 44 0.305203 0.399917 2.00000000 :BAN00045: 45 0.357985 0.422927 1.93140888 :BAN00046: 46 0.359162 0.422927 1.90201316 :BAN00047: 47 0.379792 0.521613 0.08638838 :BAN00048: 48 0.379792 0.534296 0.08018958 :BAN00049: 49 0.465066 0.625807 0.00000000 :BAN00050: 50 0.465066 0.625807 0.00000000 :BAN00051: 51 0.662001 0.781442 0.00000000 :BAN00052: 52 0.678194 0.807587 0.00000000 :BAN00053: 53 0.712887 0.835289 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1897 0.0269 2.1228 4.3115 0.0000 1.3009 1.2705 1.1714 2.4469 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4384 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1155 0.3398 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.873537 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818660 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.738462 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805473 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496705 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8946 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615726 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143045481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378056043 Ry :2S 001: 2S -59.302578848 Ry :2PP001: 2P* -51.004768076 Ry :2P 001: 2P -50.087347245 Ry :3S 001: 3S -5.971323060 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.613 0.000 0.000 -603.613 :1S 002: 1S -860.201276265 Ry :2S 002: 2S -108.334356641 Ry :2PP002: 2P* -96.690816331 Ry :2P 002: 2P -94.003544211 Ry :3S 002: 3S -13.091683117 Ry :3PP002: 3P* -9.180654214 Ry :3P 002: 3P -8.811614811 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.291 0.000 0.000 143.291 :1S 003: 1S -1169.979462834 Ry :2S 003: 2S -157.590269003 Ry :2PP003: 2P* -143.328506796 Ry :2P 003: 2P -138.300499192 Ry :3S 003: 3S -23.588960906 Ry :3PP003: 3P* -18.410182630 Ry :3P 003: 3P -17.639414398 Ry :3DD003: 3D* -8.552587867 Ry :3D 003: 3D -8.418091983 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733560864 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945915 0.000000 14883.119545 14889.065460 :RTO002: 2 38.933394 0.000000 34991.547844 35030.481237 :RTO003: 3 135.809104 0.000000 59854.015296 59989.824400 :RTO004: 4 23.399084 0.000000 439.210918 462.610002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1850506 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178513 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380239 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175273 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379392 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000699 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000189 :DIS : CHARGE DISTANCE ( 0.0005067 for atom 1 spin 1) 0.0002258 :BIG check (qbig,qrms,qtot) 0.169D-03 0.211D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15059 DISTAN 0.0001548 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002154 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.9539 Expected 0.1166 Next 0.1138 All 0.9542 :INFO : Bounds 0.965D-01 0.200D+00 0.879D+00 0.965D-01 :DIRM : MEMORY 8/8 RESCALE 4.663 RED 0.954 PRED 0.117 NEXT 0.114 :INFO : DMIXM and Projections 0.965D-01 0.114D+00 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.269D-03 ANGLE= 144.1 DEGREES :DIRB : |BROYD|= 0.641D-03 |PRATT|= 0.912D-03 ANGLE= 135.6 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379370 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966790 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.895 0.000 0.000 174.895 partial forces :FOR003: 3.ATOM 1.860 0.000 0.000 1.860 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.895 partial forces :FCA003: 3.ATOM 0.000 0.000 1.860 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.860000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE862:862. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.71035 *10**21 V / m**2 V20 TOT/SRF= 0.61518 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35517 0.00000 0.00000 -0.35517 0.00000 0.00000 0.00000 -0.35517 0.00000 0.00000 -0.35517 0.00000 0.00000 0.00000 0.71035 0.00000 0.00000 0.71035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77560 *10**21 V / m**2 V20 TOT/SRF= -2.40374 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38780 0.00000 0.00000 1.38780 0.00000 0.00000 0.00000 1.38780 0.00000 0.00000 1.38780 0.00000 0.00000 0.00000 -2.77560 0.00000 0.00000 -2.77560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.83042 *10**21 V / m**2 V20 TOT/SRF= -1.58519 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91521 0.00000 0.00000 0.91521 0.00000 0.00000 0.00000 0.91521 0.00000 0.00000 0.91521 0.00000 0.00000 0.00000 -1.83042 0.00000 0.00000 -1.83042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68042 *10**21 V / m**2 V20 TOT/SRF= 1.45529 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 1.68042 0.00000 0.00000 1.68042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.526 0.000 0.000 778.526 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.632 0.000 0.000 -141.632 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438974E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638592E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638592E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171009E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171009E-01 :DEN : DENSITY INTEGRALS = -11403.567659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45132 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21449 -0.45132 -0.76318 v5,v5c,v5x -0.36614 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59165 v5,v5c,v5x 0.19301 0.78467 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829263 -3.4829263 -3.4782157 -3.4782157 -3.4724921 :EIG00006: -3.4714761 -2.0988266 -2.0987600 -2.0979095 -2.0978810 :EIG00011: -2.0977876 -2.0977876 -2.0977338 -2.0977338 -2.0965365 :EIG00016: -2.0965290 -2.0873534 -2.0827530 -1.3189255 -1.2845386 :EIG00021: -0.7670206 -0.7670206 -0.7627920 -0.7592788 -0.7592788 :EIG00026: -0.7489724 -0.4058832 -0.3168925 0.0155547 0.0181726 :EIG00031: 0.0181726 0.0390281 0.1085561 0.1085561 0.1357580 :EIG00036: 0.1765190 0.2077509 0.2077509 0.2530346 0.2777656 :EIG00041: 0.2777656 0.3563937 0.3931079 0.3956700 0.4227533 :EIG00046: 0.4227533 0.4395553 0.5192851 0.6258070 0.6258070 :EIG00051: 0.6771560 0.6781921 0.7128884 0.7235403 0.8581363 :EIG00056: 0.8862476 0.9141070 0.9263971 0.9316114 0.9534692 :EIG00061: 0.9534692 0.9553125 0.9751958 0.9751958 1.0668252 :EIG00066: 1.0668252 1.0900291 1.1744035 1.2648334 1.2648334 :EIG00071: 1.2708576 1.3247671 1.4002697 1.4473070 1.4523656 :EIG00076: 1.4523656 1.4640536 1.4640536 1.5430961 1.6150610 :EIG00081: 1.6231820 1.7366780 1.7366780 1.7552268 1.8074155 :EIG00086: 1.8137035 1.8137035 1.8223100 1.8753658 1.9959416 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200852 0.240997 2.00000000 :BAN00039: 39 0.215894 0.297738 2.00000000 :BAN00040: 40 0.234699 0.297738 2.00000000 :BAN00041: 41 0.267403 0.325039 2.00000000 :BAN00042: 42 0.298772 0.358083 2.00000000 :BAN00043: 43 0.305203 0.395668 2.00000000 :BAN00044: 44 0.305203 0.399921 2.00000000 :BAN00045: 45 0.357990 0.422930 1.93140541 :BAN00046: 46 0.359165 0.422930 1.90201388 :BAN00047: 47 0.379798 0.521613 0.08639480 :BAN00048: 48 0.379798 0.534293 0.08020315 :BAN00049: 49 0.465068 0.625807 0.00000000 :BAN00050: 50 0.465068 0.625807 0.00000000 :BAN00051: 51 0.662002 0.781442 0.00000000 :BAN00052: 52 0.678192 0.807585 0.00000000 :BAN00053: 53 0.712888 0.835288 0.00000000 Energy to separate low and high energystates: -0.04902 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90499 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1896 0.0269 2.1228 4.3115 0.0000 1.3008 1.2706 1.1714 2.4468 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4384 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1155 0.3398 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.877206 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0069 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.738926 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538189 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805585 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496703 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8946 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615745 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143265644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378024643 Ry :2S 001: 2S -59.302561721 Ry :2PP001: 2P* -51.004749166 Ry :2P 001: 2P -50.087328493 Ry :3S 001: 3S -5.971319334 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.646 0.000 0.000 -603.646 :1S 002: 1S -860.201291009 Ry :2S 002: 2S -108.334371150 Ry :2PP002: 2P* -96.690830841 Ry :2P 002: 2P -94.003558720 Ry :3S 002: 3S -13.091697032 Ry :3PP002: 3P* -9.180668058 Ry :3P 002: 3P -8.811628612 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.469 0.000 0.000 143.469 :1S 003: 1S -1169.979462521 Ry :2S 003: 2S -157.590269174 Ry :2PP003: 2P* -143.328506855 Ry :2P 003: 2P -138.300499270 Ry :3S 003: 3S -23.588962478 Ry :3PP003: 3P* -18.410184179 Ry :3P 003: 3P -17.639415973 Ry :3DD003: 3D* -8.552589348 Ry :3D 003: 3D -8.418093473 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733557865 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945897 0.000000 14883.119194 14889.065091 :RTO002: 2 38.933598 0.000000 34991.547876 35030.481474 :RTO003: 3 135.809143 0.000000 59854.015253 59989.824396 :RTO004: 4 23.399079 0.000000 439.210916 462.609995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1850795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529615 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380263 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379370 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966790 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005662 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003455 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000724 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0005662 for atom 1 spin 1) 0.0002503 :BIG check (qbig,qrms,qtot) 0.189D-03 0.236D-03 0.250D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15061 DISTAN 0.0001679 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002329 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 1.0825 Expected 0.1138 Next 0.1038 All 1.0813 :INFO : Bounds 0.893D-01 0.200D+00 0.963D+00 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 4.423 RED 1.083 PRED 0.114 NEXT 0.104 :INFO : DMIXM and Projections 0.893D-01 0.104D+00 :DIRP : |BROYD|= 0.334D-03 |PRATT|= 0.256D-03 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.930D-03 |PRATT|= 0.908D-03 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175252 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379400 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727809 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.880 0.000 0.000 174.880 partial forces :FOR003: 3.ATOM 1.837 0.000 0.000 1.837 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.880 partial forces :FCA003: 3.ATOM 0.000 0.000 1.837 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.880000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.837000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE863:863. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40783E+00 :EFG001: EFG = 0.70732 *10**21 V / m**2 V20 TOT/SRF= 0.61256 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35366 0.00000 0.00000 -0.35366 0.00000 0.00000 0.00000 -0.35366 0.00000 0.00000 -0.35366 0.00000 0.00000 0.00000 0.70732 0.00000 0.00000 0.70732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77476 *10**21 V / m**2 V20 TOT/SRF= -2.40302 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38738 0.00000 0.00000 1.38738 0.00000 0.00000 0.00000 1.38738 0.00000 0.00000 1.38738 0.00000 0.00000 0.00000 -2.77476 0.00000 0.00000 -2.77476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.83020 *10**21 V / m**2 V20 TOT/SRF= -1.58500 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91510 0.00000 0.00000 0.91510 0.00000 0.00000 0.00000 0.91510 0.00000 0.00000 0.91510 0.00000 0.00000 0.00000 -1.83020 0.00000 0.00000 -1.83020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.68067 *10**21 V / m**2 V20 TOT/SRF= 1.45550 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 1.68067 0.00000 0.00000 1.68067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.355 0.000 0.000 778.355 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.737 0.000 0.000 -141.737 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439632E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439632E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638576E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638576E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171015E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171015E-01 :DEN : DENSITY INTEGRALS = -11403.567072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45131 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21449 -0.45131 -0.76317 v5,v5c,v5x -0.36613 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78466 -0.59165 v5,v5c,v5x 0.19301 0.78466 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829295 -3.4829295 -3.4782189 -3.4782189 -3.4725098 :EIG00006: -3.4714938 -2.0988251 -2.0987584 -2.0979079 -2.0978793 :EIG00011: -2.0977863 -2.0977863 -2.0977325 -2.0977325 -2.0965354 :EIG00016: -2.0965279 -2.0873478 -2.0827474 -1.3189198 -1.2845330 :EIG00021: -0.7670151 -0.7670151 -0.7627872 -0.7592732 -0.7592732 :EIG00026: -0.7489676 -0.4058862 -0.3168944 0.0155595 0.0181782 :EIG00031: 0.0181782 0.0390335 0.1085617 0.1085617 0.1357545 :EIG00036: 0.1765176 0.2077434 0.2077434 0.2530320 0.2777598 :EIG00041: 0.2777598 0.3563814 0.3930987 0.3956689 0.4227449 :EIG00046: 0.4227449 0.4395529 0.5192848 0.6258022 0.6258022 :EIG00051: 0.6771544 0.6781914 0.7128876 0.7235379 0.8581383 :EIG00056: 0.8862522 0.9141091 0.9264012 0.9316084 0.9534698 :EIG00061: 0.9534698 0.9553143 0.9751973 0.9751973 1.0668268 :EIG00066: 1.0668268 1.0900276 1.1744043 1.2648346 1.2648346 :EIG00071: 1.2708564 1.3247693 1.4002664 1.4473034 1.4523623 :EIG00076: 1.4523623 1.4640550 1.4640550 1.5430920 1.6150601 :EIG00081: 1.6231822 1.7366771 1.7366771 1.7552291 1.8074158 :EIG00086: 1.8137034 1.8137034 1.8223102 1.8753626 1.9959426 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200849 0.240994 2.00000000 :BAN00039: 39 0.215888 0.297733 2.00000000 :BAN00040: 40 0.234695 0.297733 2.00000000 :BAN00041: 41 0.267398 0.325034 2.00000000 :BAN00042: 42 0.298764 0.358071 2.00000000 :BAN00043: 43 0.305199 0.395667 2.00000000 :BAN00044: 44 0.305199 0.399913 2.00000000 :BAN00045: 45 0.357980 0.422922 1.93140777 :BAN00046: 46 0.359157 0.422922 1.90201115 :BAN00047: 47 0.379787 0.521609 0.08638157 :BAN00048: 48 0.379787 0.534292 0.08018383 :BAN00049: 49 0.465062 0.625802 0.00000000 :BAN00050: 50 0.465062 0.625802 0.00000000 :BAN00051: 51 0.662002 0.781440 0.00000000 :BAN00052: 52 0.678191 0.807585 0.00000000 :BAN00053: 53 0.712888 0.835288 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90498 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1897 0.0269 2.1228 4.3115 0.0000 1.3009 1.2705 1.1714 2.4469 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4384 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1155 0.3398 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.872731 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.738782 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538183 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1148 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805534 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496700 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1708 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615781 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143309673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378089182 Ry :2S 001: 2S -59.302599419 Ry :2PP001: 2P* -51.004790491 Ry :2P 001: 2P -50.087369493 Ry :3S 001: 3S -5.971327393 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.490 0.000 0.000 -603.490 :1S 002: 1S -860.201289121 Ry :2S 002: 2S -108.334370372 Ry :2PP002: 2P* -96.690829936 Ry :2P 002: 2P -94.003557833 Ry :3S 002: 3S -13.091695602 Ry :3PP002: 3P* -9.180666604 Ry :3P 002: 3P -8.811627129 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.559 0.000 0.000 143.559 :1S 003: 1S -1169.979457200 Ry :2S 003: 2S -157.590263674 Ry :2PP003: 2P* -143.328501384 Ry :2P 003: 2P -138.300493794 Ry :3S 003: 3S -23.588956859 Ry :3PP003: 3P* -18.410178562 Ry :3P 003: 3P -17.639410356 Ry :3DD003: 3D* -8.552583729 Ry :3D 003: 3D -8.418087854 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733551928 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945934 0.000000 14883.119908 14889.065842 :RTO002: 2 38.933534 0.000000 34991.547894 35030.481428 :RTO003: 3 135.809090 0.000000 59854.015276 59989.824365 :RTO004: 4 23.399074 0.000000 439.210917 462.609991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1850348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380204 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175252 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379400 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000649 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000152 :DIS : CHARGE DISTANCE ( 0.0004980 for atom 1 spin 1) 0.0002229 :BIG check (qbig,qrms,qtot) 0.166D-03 0.209D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15061 DISTAN 0.0001508 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002111 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.9023 Expected 0.1038 Next 0.0964 All 0.9059 :INFO : Bounds 0.985D-01 0.200D+00 0.104D+01 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 4.218 RED 0.902 PRED 0.104 NEXT 0.096 :INFO : DMIXM and Projections 0.985D-01 0.964D-01 :DIRP : |BROYD|= 0.279D-03 |PRATT|= 0.242D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.905D-03 ANGLE= 46.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175394 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379443 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966812 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727820 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.865 0.000 0.000 174.865 partial forces :FOR003: 3.ATOM 1.822 0.000 0.000 1.822 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.865 partial forces :FCA003: 3.ATOM 0.000 0.000 1.822 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.865000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.822000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE864:864. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40782E+00 :EFG001: EFG = 0.71143 *10**21 V / m**2 V20 TOT/SRF= 0.61611 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35571 0.00000 0.00000 -0.35571 0.00000 0.00000 0.00000 -0.35571 0.00000 0.00000 -0.35571 0.00000 0.00000 0.00000 0.71143 0.00000 0.00000 0.71143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77443 *10**21 V / m**2 V20 TOT/SRF= -2.40273 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38721 0.00000 0.00000 1.38721 0.00000 0.00000 0.00000 1.38721 0.00000 0.00000 1.38721 0.00000 0.00000 0.00000 -2.77443 0.00000 0.00000 -2.77443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.82999 *10**21 V / m**2 V20 TOT/SRF= -1.58482 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91500 0.00000 0.00000 0.91500 0.00000 0.00000 0.00000 0.91500 0.00000 0.00000 0.91500 0.00000 0.00000 0.00000 -1.82999 0.00000 0.00000 -1.82999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.68057 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 1.68057 0.00000 0.00000 1.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.183 0.000 0.000 778.183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.854 0.000 0.000 -141.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037602E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037602E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440269E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440269E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638506E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638506E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171007E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171007E-01 :DEN : DENSITY INTEGRALS = -11403.565764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45131 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21448 -0.45131 -0.76317 v5,v5c,v5x -0.36613 0.32796 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59165 v5,v5c,v5x 0.19301 0.78467 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829357 -3.4829357 -3.4782251 -3.4782251 -3.4725337 :EIG00006: -3.4715178 -2.0988279 -2.0987613 -2.0979106 -2.0978820 :EIG00011: -2.0977888 -2.0977888 -2.0977351 -2.0977351 -2.0965380 :EIG00016: -2.0965305 -2.0873430 -2.0827426 -1.3189132 -1.2845262 :EIG00021: -0.7670106 -0.7670106 -0.7627826 -0.7592688 -0.7592688 :EIG00026: -0.7489630 -0.4058873 -0.3168962 0.0155652 0.0181845 :EIG00031: 0.0181845 0.0390397 0.1085682 0.1085682 0.1357521 :EIG00036: 0.1765185 0.2077351 0.2077351 0.2530308 0.2777540 :EIG00041: 0.2777540 0.3563655 0.3930864 0.3956678 0.4227357 :EIG00046: 0.4227357 0.4395496 0.5192847 0.6257946 0.6257946 :EIG00051: 0.6771506 0.6781918 0.7128847 0.7235363 0.8581398 :EIG00056: 0.8862553 0.9141105 0.9264037 0.9316066 0.9534715 :EIG00061: 0.9534715 0.9553165 0.9751989 0.9751989 1.0668281 :EIG00066: 1.0668281 1.0900257 1.1744058 1.2648362 1.2648362 :EIG00071: 1.2708553 1.3247721 1.4002631 1.4473005 1.4523611 :EIG00076: 1.4523611 1.4640563 1.4640563 1.5430913 1.6150587 :EIG00081: 1.6231836 1.7366769 1.7366769 1.7552314 1.8074168 :EIG00086: 1.8137037 1.8137037 1.8223089 1.8753605 1.9959446 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200847 0.240991 2.00000000 :BAN00039: 39 0.215881 0.297731 2.00000000 :BAN00040: 40 0.234692 0.297731 2.00000000 :BAN00041: 41 0.267393 0.325028 2.00000000 :BAN00042: 42 0.298757 0.358055 2.00000000 :BAN00043: 43 0.305193 0.395666 2.00000000 :BAN00044: 44 0.305193 0.399901 2.00000000 :BAN00045: 45 0.357968 0.422912 1.93142340 :BAN00046: 46 0.359146 0.422912 1.90202353 :BAN00047: 47 0.379774 0.521603 0.08638174 :BAN00048: 48 0.379774 0.534291 0.08017132 :BAN00049: 49 0.465054 0.625795 0.00000000 :BAN00050: 50 0.465054 0.625795 0.00000000 :BAN00051: 51 0.662000 0.781438 0.00000000 :BAN00052: 52 0.678192 0.807585 0.00000000 :BAN00053: 53 0.712885 0.835287 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90497 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1897 0.0269 2.1228 4.3115 0.0000 1.3009 1.2705 1.1714 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4385 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1156 0.3398 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.867248 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.738394 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1148 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805527 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615869 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143484042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378181533 Ry :2S 001: 2S -59.302651722 Ry :2PP001: 2P* -51.004847994 Ry :2P 001: 2P -50.087426533 Ry :3S 001: 3S -5.971339938 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.352 0.000 0.000 -603.352 :1S 002: 1S -860.201297240 Ry :2S 002: 2S -108.334378184 Ry :2PP002: 2P* -96.690837919 Ry :2P 002: 2P -94.003565792 Ry :3S 002: 3S -13.091698448 Ry :3PP002: 3P* -9.180669395 Ry :3P 002: 3P -8.811629819 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.652 0.000 0.000 143.652 :1S 003: 1S -1169.979450612 Ry :2S 003: 2S -157.590257349 Ry :2PP003: 2P* -143.328495004 Ry :2P 003: 2P -138.300487423 Ry :3S 003: 3S -23.588951188 Ry :3PP003: 3P* -18.410172883 Ry :3P 003: 3P -17.639404690 Ry :3DD003: 3D* -8.552578035 Ry :3D 003: 3D -8.418082165 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733542925 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945919 0.000000 14883.120908 14889.066827 :RTO002: 2 38.933491 0.000000 34991.548036 35030.481527 :RTO003: 3 135.809029 0.000000 59854.015247 59989.824276 :RTO004: 4 23.399062 0.000000 439.210914 462.609976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1849680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178476 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380147 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175394 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379443 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966812 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002839 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000570 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000116 :DIS : CHARGE DISTANCE ( 0.0004182 for atom 1 spin 1) 0.0001927 :BIG check (qbig,qrms,qtot) 0.139D-03 0.180D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15058 DISTAN 0.0001331 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0001828 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.8744 Expected 0.0964 Next 0.0965 All 0.8673 :INFO : Bounds 0.114D+00 0.200D+00 0.104D+01 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 4.034 RED 0.874 PRED 0.096 NEXT 0.097 :INFO : DMIXM and Projections 0.114D+00 0.965D-01 :DIRP : |BROYD|= 0.358D-03 |PRATT|= 0.236D-03 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.902D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379506 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966829 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727837 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.831 0.000 0.000 174.831 partial forces :FOR003: 3.ATOM 1.798 0.000 0.000 1.798 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.831 partial forces :FCA003: 3.ATOM 0.000 0.000 1.798 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.831000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.798000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE865:865. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40782E+00 :EFG001: EFG = 0.72314 *10**21 V / m**2 V20 TOT/SRF= 0.62626 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36157 0.00000 0.00000 -0.36157 0.00000 0.00000 0.00000 -0.36157 0.00000 0.00000 -0.36157 0.00000 0.00000 0.00000 0.72314 0.00000 0.00000 0.72314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77352 *10**21 V / m**2 V20 TOT/SRF= -2.40194 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38676 0.00000 0.00000 1.38676 0.00000 0.00000 0.00000 1.38676 0.00000 0.00000 1.38676 0.00000 0.00000 0.00000 -2.77352 0.00000 0.00000 -2.77352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.83009 *10**21 V / m**2 V20 TOT/SRF= -1.58490 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91504 0.00000 0.00000 0.91504 0.00000 0.00000 0.00000 0.91504 0.00000 0.00000 0.91504 0.00000 0.00000 0.00000 -1.83009 0.00000 0.00000 -1.83009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54424E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.028 0.000 0.000 778.028 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.063 0.000 0.000 -142.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041171E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041171E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441062E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441062E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638359E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638359E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170986E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170986E-01 :DEN : DENSITY INTEGRALS = -11403.563827 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45130 0.32797 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21447 -0.45130 -0.76317 v5,v5c,v5x -0.36612 0.32797 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829457 -3.4829457 -3.4782353 -3.4782353 -3.4725676 :EIG00006: -3.4715516 -2.0988331 -2.0987665 -2.0979155 -2.0978869 :EIG00011: -2.0977936 -2.0977936 -2.0977398 -2.0977398 -2.0965427 :EIG00016: -2.0965353 -2.0873368 -2.0827365 -1.3189045 -1.2845172 :EIG00021: -0.7670051 -0.7670051 -0.7627767 -0.7592633 -0.7592633 :EIG00026: -0.7489570 -0.4058881 -0.3168987 0.0155728 0.0181929 :EIG00031: 0.0181929 0.0390479 0.1085768 0.1085768 0.1357491 :EIG00036: 0.1765203 0.2077239 0.2077239 0.2530292 0.2777463 :EIG00041: 0.2777463 0.3563434 0.3930691 0.3956657 0.4227233 :EIG00046: 0.4227233 0.4395443 0.5192848 0.6257834 0.6257834 :EIG00051: 0.6771448 0.6781926 0.7128801 0.7235341 0.8581416 :EIG00056: 0.8862589 0.9141122 0.9264065 0.9316051 0.9534740 :EIG00061: 0.9534740 0.9553197 0.9752010 0.9752010 1.0668295 :EIG00066: 1.0668295 1.0900234 1.1744079 1.2648386 1.2648386 :EIG00071: 1.2708539 1.3247760 1.4002588 1.4472971 1.4523607 :EIG00076: 1.4523607 1.4640580 1.4640580 1.5430916 1.6150570 :EIG00081: 1.6231862 1.7366770 1.7366770 1.7552344 1.8074185 :EIG00086: 1.8137044 1.8137044 1.8223068 1.8753585 1.9959479 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200846 0.240986 2.00000000 :BAN00039: 39 0.215871 0.297729 2.00000000 :BAN00040: 40 0.234687 0.297729 2.00000000 :BAN00041: 41 0.267387 0.325020 2.00000000 :BAN00042: 42 0.298746 0.358033 2.00000000 :BAN00043: 43 0.305184 0.395664 2.00000000 :BAN00044: 44 0.305184 0.399885 2.00000000 :BAN00045: 45 0.357951 0.422900 1.93143894 :BAN00046: 46 0.359130 0.422900 1.90203248 :BAN00047: 47 0.379756 0.521595 0.08637703 :BAN00048: 48 0.379756 0.534290 0.08015154 :BAN00049: 49 0.465042 0.625783 0.00000000 :BAN00050: 50 0.465042 0.625783 0.00000000 :BAN00051: 51 0.661997 0.781435 0.00000000 :BAN00052: 52 0.678193 0.807585 0.00000000 :BAN00053: 53 0.712880 0.835285 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1898 0.0269 2.1228 4.3115 0.0000 1.3010 1.2704 1.1713 2.4471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4385 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1157 0.3398 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.859901 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0068 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2172 0.0566 0.3264 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.737793 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805555 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496688 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616017 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.143773205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378317526 Ry :2S 001: 2S -59.302726311 Ry :2PP001: 2P* -51.004930421 Ry :2P 001: 2P -50.087508265 Ry :3S 001: 3S -5.971358741 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.236 0.000 0.000 -603.236 :1S 002: 1S -860.201308424 Ry :2S 002: 2S -108.334389384 Ry :2PP002: 2P* -96.690849277 Ry :2P 002: 2P -94.003577129 Ry :3S 002: 3S -13.091703599 Ry :3PP002: 3P* -9.180674475 Ry :3P 002: 3P -8.811634774 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.817 0.000 0.000 143.817 :1S 003: 1S -1169.979439803 Ry :2S 003: 2S -157.590247400 Ry :2PP003: 2P* -143.328484873 Ry :2P 003: 2P -138.300477322 Ry :3S 003: 3S -23.588943263 Ry :3PP003: 3P* -18.410164930 Ry :3P 003: 3P -17.639396777 Ry :3DD003: 3D* -8.552570022 Ry :3D 003: 3D -8.418074166 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733531446 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945871 0.000000 14883.122347 14889.068218 :RTO002: 2 38.933455 0.000000 34991.548207 35030.481662 :RTO003: 3 135.808940 0.000000 59854.015153 59989.824093 :RTO004: 4 23.399047 0.000000 439.210910 462.609958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848689 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380068 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379506 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002514 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000460 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0003508 for atom 1 spin 1) 0.0001643 :BIG check (qbig,qrms,qtot) 0.117D-03 0.153D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0001499 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.8297 Expected 0.0965 Next 0.6966 All 0.8211 :INFO : Bounds 0.138D+00 0.200D+00 0.144D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 3.885 RED 0.830 PRED 0.097 NEXT 0.697 :INFO : DMIXM and Projections 0.138D+00 0.697D+00 :DIRP : |BROYD|= 0.964D-03 |PRATT|= 0.232D-03 ANGLE= 43.4 DEGREES :DIRB : |BROYD|= 0.316D-02 |PRATT|= 0.900D-03 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1883900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379674 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966776 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727859 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.792 0.000 0.000 174.792 partial forces :FOR003: 3.ATOM 1.754 0.000 0.000 1.754 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.792 partial forces :FCA003: 3.ATOM 0.000 0.000 1.754 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.792000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.754000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE866:866. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.76256 *10**21 V / m**2 V20 TOT/SRF= 0.66040 -0.03309 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38128 0.00000 0.00000 -0.38128 0.00000 0.00000 0.00000 -0.38128 0.00000 0.00000 -0.38128 0.00000 0.00000 0.00000 0.76256 0.00000 0.00000 0.76256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.77832 *10**21 V / m**2 V20 TOT/SRF= -2.40610 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38916 0.00000 0.00000 1.38916 0.00000 0.00000 0.00000 1.38916 0.00000 0.00000 1.38916 0.00000 0.00000 0.00000 -2.77832 0.00000 0.00000 -2.77832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10429E+00 :EFG003: EFG = -1.82469 *10**21 V / m**2 V20 TOT/SRF= -1.58023 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91235 0.00000 0.00000 0.91235 0.00000 0.00000 0.00000 0.91235 0.00000 0.00000 0.91235 0.00000 0.00000 0.00000 -1.82469 0.00000 0.00000 -1.82469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.67885 *10**21 V / m**2 V20 TOT/SRF= 1.45393 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83943 0.00000 0.00000 -0.83943 0.00000 0.00000 0.00000 -0.83943 0.00000 0.00000 -0.83943 0.00000 0.00000 0.00000 1.67885 0.00000 0.00000 1.67885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.781 0.000 0.000 778.781 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.934 0.000 0.000 -140.934 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442794E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442794E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637946E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637946E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170924E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170924E-01 :DEN : DENSITY INTEGRALS = -11403.567690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45129 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21446 -0.45129 -0.76318 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78468 -0.59166 v5,v5c,v5x 0.19301 0.78468 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829548 -3.4829548 -3.4782444 -3.4782444 -3.4726914 :EIG00006: -3.4716756 -2.0987508 -2.0986841 -2.0978326 -2.0978040 :EIG00011: -2.0977050 -2.0977050 -2.0976512 -2.0976512 -2.0964523 :EIG00016: -2.0964448 -2.0873167 -2.0827163 -1.3188966 -1.2845100 :EIG00021: -0.7669864 -0.7669864 -0.7627602 -0.7592444 -0.7592444 :EIG00026: -0.7489411 -0.4058727 -0.3168762 0.0155835 0.0182007 :EIG00031: 0.0182007 0.0390568 0.1085836 0.1085836 0.1357507 :EIG00036: 0.1765339 0.2076864 0.2076864 0.2530314 0.2777282 :EIG00041: 0.2777282 0.3562602 0.3930137 0.3956739 0.4226788 :EIG00046: 0.4226788 0.4395466 0.5193010 0.6257664 0.6257664 :EIG00051: 0.6771303 0.6782041 0.7128709 0.7235401 0.8581524 :EIG00056: 0.8862747 0.9141331 0.9264223 0.9315895 0.9534851 :EIG00061: 0.9534851 0.9553298 0.9752081 0.9752081 1.0668426 :EIG00066: 1.0668426 1.0900099 1.1744164 1.2648556 1.2648556 :EIG00071: 1.2708695 1.3247984 1.4002551 1.4472922 1.4523531 :EIG00076: 1.4523531 1.4640698 1.4640698 1.5430893 1.6150521 :EIG00081: 1.6231873 1.7366776 1.7366776 1.7552402 1.8074289 :EIG00086: 1.8137180 1.8137180 1.8223023 1.8753510 1.9959685 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200849 0.240986 2.00000000 :BAN00039: 39 0.215843 0.297722 2.00000000 :BAN00040: 40 0.234684 0.297722 2.00000000 :BAN00041: 41 0.267374 0.324997 2.00000000 :BAN00042: 42 0.298708 0.357950 2.00000000 :BAN00043: 43 0.305170 0.395672 2.00000000 :BAN00044: 44 0.305170 0.399835 2.00000000 :BAN00045: 45 0.357892 0.422856 1.93151839 :BAN00046: 46 0.359079 0.422856 1.90208369 :BAN00047: 47 0.379689 0.521583 0.08634780 :BAN00048: 48 0.379689 0.534302 0.08005012 :BAN00049: 49 0.465013 0.625766 0.00000000 :BAN00050: 50 0.465013 0.625766 0.00000000 :BAN00051: 51 0.661993 0.781432 0.00000000 :BAN00052: 52 0.678204 0.807593 0.00000000 :BAN00053: 53 0.712871 0.835286 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054444 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1902 0.0269 2.1228 4.3115 0.0000 1.3013 1.2701 1.1711 2.4478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4385 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3706 0.2150 6.1161 0.3398 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824063 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0976 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5999 0.2171 0.0565 0.3263 0.0100 0.3389 :VZZ002: EFG INSIDE SPHERE 2 = -2.733783 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804582 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496687 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616082 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.142656828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5751012206 = 26.2295518832 sum_i Sigma_oo(i)*n(i)/2= 82.2681978741 *n/2= 82.2947449475 :EORB -0.693774892324 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378444870 Ry :2S 001: 2S -59.302801276 Ry :2PP001: 2P* -51.005011322 Ry :2P 001: 2P -50.087588651 Ry :3S 001: 3S -5.971405803 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.604 0.000 0.000 -603.604 :1S 002: 1S -860.201204235 Ry :2S 002: 2S -108.334288027 Ry :2PP002: 2P* -96.690747586 Ry :2P 002: 2P -94.003475488 Ry :3S 002: 3S -13.091613021 Ry :3PP002: 3P* -9.180584488 Ry :3P 002: 3P -8.811545233 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.778 0.000 0.000 142.778 :1S 003: 1S -1169.979426360 Ry :2S 003: 2S -157.590231658 Ry :2PP003: 2P* -143.328469683 Ry :2P 003: 2P -138.300462041 Ry :3S 003: 3S -23.588920254 Ry :3PP003: 3P* -18.410142055 Ry :3P 003: 3P -17.639373768 Ry :3DD003: 3D* -8.552547549 Ry :3D 003: 3D -8.418051648 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733530065 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946138 0.000000 14883.123309 14889.069447 :RTO002: 2 38.932152 0.000000 34991.547797 35030.479949 :RTO003: 3 135.808541 0.000000 59854.015318 59989.823860 :RTO004: 4 23.399068 0.000000 439.210917 462.609985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176316 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379777 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1883900 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379674 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966776 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003246 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000492 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000384 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0003246 for atom 1 spin 1) 0.0001059 :BIG check (qbig,qrms,qtot) 0.108D-03 0.117D-03 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15030 DISTAN 0.0000627 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0001042 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.6318 Expected 0.6966 Next 0.8838 All 0.6868 :INFO : Bounds 0.200D+00 0.200D+00 0.113D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.919 RED 0.632 PRED 0.697 NEXT 0.884 :INFO : DMIXM and Projections 0.113D+00 0.884D+00 :DIRP : |BROYD|= 0.427D-03 |PRATT|= 0.108D-03 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.506D-03 ANGLE= 53.8 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1883251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535209 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176731 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379656 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966779 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.177 0.000 0.000 175.177 partial forces :FOR003: 3.ATOM 1.844 0.000 0.000 1.844 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.177 partial forces :FCA003: 3.ATOM 0.000 0.000 1.844 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.177000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.844000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE867:867. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.74789 *10**21 V / m**2 V20 TOT/SRF= 0.64769 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37394 0.00000 0.00000 -0.37394 0.00000 0.00000 0.00000 -0.37394 0.00000 0.00000 -0.37394 0.00000 0.00000 0.00000 0.74789 0.00000 0.00000 0.74789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.77581 *10**21 V / m**2 V20 TOT/SRF= -2.40393 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38791 0.00000 0.00000 1.38791 0.00000 0.00000 0.00000 1.38791 0.00000 0.00000 1.38791 0.00000 0.00000 0.00000 -2.77581 0.00000 0.00000 -2.77581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.82563 *10**21 V / m**2 V20 TOT/SRF= -1.58104 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91282 0.00000 0.00000 0.91282 0.00000 0.00000 0.00000 0.91282 0.00000 0.00000 0.91282 0.00000 0.00000 0.00000 -1.82563 0.00000 0.00000 -1.82563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.67975 *10**21 V / m**2 V20 TOT/SRF= 1.45471 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83988 0.00000 0.00000 -0.83988 0.00000 0.00000 0.00000 -0.83988 0.00000 0.00000 -0.83988 0.00000 0.00000 0.00000 1.67975 0.00000 0.00000 1.67975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.522 0.000 0.000 778.522 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.291 0.000 0.000 -141.291 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045872E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045872E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638081E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638081E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170959E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170959E-01 :DEN : DENSITY INTEGRALS = -11403.569835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45129 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21446 -0.45129 -0.76317 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829302 -3.4829302 -3.4782196 -3.4782196 -3.4726658 :EIG00006: -3.4716499 -2.0987591 -2.0986924 -2.0978410 -2.0978125 :EIG00011: -2.0977153 -2.0977153 -2.0976615 -2.0976615 -2.0964633 :EIG00016: -2.0964558 -2.0873135 -2.0827132 -1.3188910 -1.2845043 :EIG00021: -0.7669824 -0.7669824 -0.7627577 -0.7592404 -0.7592404 :EIG00026: -0.7489385 -0.4058822 -0.3168827 0.0155877 0.0182065 :EIG00031: 0.0182065 0.0390621 0.1085895 0.1085895 0.1357466 :EIG00036: 0.1765332 0.2076914 0.2076914 0.2530399 0.2777282 :EIG00041: 0.2777282 0.3562753 0.3930252 0.3956894 0.4226869 :EIG00046: 0.4226869 0.4395647 0.5192995 0.6257739 0.6257739 :EIG00051: 0.6771358 0.6781998 0.7128740 0.7235438 0.8581540 :EIG00056: 0.8862791 0.9141325 0.9264261 0.9315868 0.9534821 :EIG00061: 0.9534821 0.9553305 0.9752082 0.9752082 1.0668427 :EIG00066: 1.0668427 1.0900101 1.1744170 1.2648537 1.2648537 :EIG00071: 1.2708663 1.3247961 1.4002563 1.4472876 1.4523492 :EIG00076: 1.4523492 1.4640703 1.4640703 1.5430808 1.6150534 :EIG00081: 1.6231860 1.7366759 1.7366759 1.7552446 1.8074268 :EIG00086: 1.8137156 1.8137156 1.8223051 1.8753455 1.9959653 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200846 0.240986 2.00000000 :BAN00039: 39 0.215847 0.297716 2.00000000 :BAN00040: 40 0.234686 0.297716 2.00000000 :BAN00041: 41 0.267375 0.325008 2.00000000 :BAN00042: 42 0.298716 0.357965 2.00000000 :BAN00043: 43 0.305175 0.395687 2.00000000 :BAN00044: 44 0.305175 0.399845 2.00000000 :BAN00045: 45 0.357906 0.422864 1.93151039 :BAN00046: 46 0.359092 0.422864 1.90208419 :BAN00047: 47 0.379705 0.521590 0.08634541 :BAN00048: 48 0.379705 0.534303 0.08006001 :BAN00049: 49 0.465029 0.625774 0.00000000 :BAN00050: 50 0.465029 0.625774 0.00000000 :BAN00051: 51 0.661997 0.781434 0.00000000 :BAN00052: 52 0.678200 0.807591 0.00000000 :BAN00053: 53 0.712874 0.835288 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90494 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50341 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1873 0.0270 2.1229 4.3115 0.0000 1.3060 1.2669 1.1710 2.4434 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4385 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3708 0.2150 6.1132 0.3398 0.0207 0.2571 :VZZ001: EFG INSIDE SPHERE 1 = 0.670831 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612310.0155 0.0104 0.5470 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0976 0.0003 -2.0066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6005 0.2173 0.0566 0.3261 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.762778 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538239 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804506 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496749 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615160 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.142265241 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378320697 Ry :2S 001: 2S -59.302723649 Ry :2PP001: 2P* -51.004927847 Ry :2P 001: 2P -50.087505695 Ry :3S 001: 3S -5.971378856 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.410 0.000 0.000 -603.410 :1S 002: 1S -860.201207607 Ry :2S 002: 2S -108.334293954 Ry :2PP002: 2P* -96.690753011 Ry :2P 002: 2P -94.003480978 Ry :3S 002: 3S -13.091622989 Ry :3PP002: 3P* -9.180594373 Ry :3P 002: 3P -8.811555123 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.108 0.000 0.000 143.108 :1S 003: 1S -1169.979423004 Ry :2S 003: 2S -157.590228282 Ry :2PP003: 2P* -143.328466281 Ry :2P 003: 2P -138.300458643 Ry :3S 003: 3S -23.588917927 Ry :3PP003: 3P* -18.410139709 Ry :3P 003: 3P -17.639371447 Ry :3DD003: 3D* -8.552545121 Ry :3D 003: 3D -8.418049228 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733524138 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946738 0.000000 14883.122013 14889.068751 :RTO002: 2 38.932971 0.000000 34991.547696 35030.480667 :RTO003: 3 135.808856 0.000000 59854.015344 59989.824200 :RTO004: 4 23.399151 0.000000 439.210918 462.610069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1881213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0508781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183418 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380762 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1883251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535209 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176731 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379656 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966779 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000585 :DIS : CHARGE DISTANCE ( 0.0023093 for atom 1 spin 1) 0.0007777 :BIG check (qbig,qrms,qtot) 0.770D-03 0.848D-03 0.778D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15037 DISTAN 0.0002663 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0006706 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 5.4525 Expected 0.8838 Next 0.1305 All 6.3500 :INFO : Bounds 0.566D-01 0.200D+00 0.766D+00 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.011 RED 5.452 PRED 0.884 NEXT 0.131 :INFO : DMIXM and Projections 0.566D-01 0.131D+00 :DIRP : |BROYD|= 0.410D-03 |PRATT|= 0.234D-03 ANGLE= 90.1 DEGREES :DIRB : |BROYD|= 0.720D-03 |PRATT|= 0.161D-02 ANGLE= 78.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1884065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534755 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379665 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.112 0.000 0.000 175.112 partial forces :FOR003: 3.ATOM 1.817 0.000 0.000 1.817 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.112 partial forces :FCA003: 3.ATOM 0.000 0.000 1.817 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.112000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.817000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE868:868. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.76159 *10**21 V / m**2 V20 TOT/SRF= 0.65956 -0.03311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38080 0.00000 0.00000 -0.38080 0.00000 0.00000 0.00000 -0.38080 0.00000 0.00000 -0.38080 0.00000 0.00000 0.00000 0.76159 0.00000 0.00000 0.76159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.77863 *10**21 V / m**2 V20 TOT/SRF= -2.40636 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38931 0.00000 0.00000 1.38931 0.00000 0.00000 0.00000 1.38931 0.00000 0.00000 1.38931 0.00000 0.00000 0.00000 -2.77863 0.00000 0.00000 -2.77863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10429E+00 :EFG003: EFG = -1.82451 *10**21 V / m**2 V20 TOT/SRF= -1.58007 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91225 0.00000 0.00000 0.91225 0.00000 0.00000 0.00000 0.91225 0.00000 0.00000 0.91225 0.00000 0.00000 0.00000 -1.82451 0.00000 0.00000 -1.82451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.67893 *10**21 V / m**2 V20 TOT/SRF= 1.45400 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83947 0.00000 0.00000 -0.83947 0.00000 0.00000 0.00000 -0.83947 0.00000 0.00000 -0.83947 0.00000 0.00000 0.00000 1.67893 0.00000 0.00000 1.67893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.016 0.000 0.000 779.016 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.876 0.000 0.000 -140.876 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637968E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637968E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170930E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170930E-01 :DEN : DENSITY INTEGRALS = -11403.569279 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45130 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21448 -0.45130 -0.76318 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78468 -0.59166 v5,v5c,v5x 0.19301 0.78468 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829560 -3.4829560 -3.4782456 -3.4782456 -3.4726918 :EIG00006: -3.4716760 -2.0987453 -2.0986786 -2.0978271 -2.0977986 :EIG00011: -2.0976993 -2.0976993 -2.0976455 -2.0976455 -2.0964466 :EIG00016: -2.0964391 -2.0873143 -2.0827139 -1.3188940 -1.2845074 :EIG00021: -0.7669836 -0.7669836 -0.7627583 -0.7592416 -0.7592416 :EIG00026: -0.7489392 -0.4058760 -0.3168766 0.0155857 0.0182035 :EIG00031: 0.0182035 0.0390596 0.1085863 0.1085863 0.1357480 :EIG00036: 0.1765294 0.2076827 0.2076827 0.2530252 0.2777247 :EIG00041: 0.2777247 0.3562578 0.3930130 0.3956692 0.4226749 :EIG00046: 0.4226749 0.4395433 0.5193013 0.6257671 0.6257671 :EIG00051: 0.6771317 0.6782037 0.7128729 0.7235379 0.8581540 :EIG00056: 0.8862780 0.9141356 0.9264255 0.9315856 0.9534835 :EIG00061: 0.9534835 0.9553310 0.9752086 0.9752086 1.0668437 :EIG00066: 1.0668437 1.0900092 1.1744166 1.2648560 1.2648560 :EIG00071: 1.2708699 1.3247999 1.4002543 1.4472906 1.4523499 :EIG00076: 1.4523499 1.4640710 1.4640710 1.5430842 1.6150520 :EIG00081: 1.6231864 1.7366772 1.7366772 1.7552411 1.8074295 :EIG00086: 1.8137181 1.8137181 1.8223038 1.8753487 1.9959692 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200845 0.240984 2.00000000 :BAN00039: 39 0.215839 0.297717 2.00000000 :BAN00040: 40 0.234681 0.297717 2.00000000 :BAN00041: 41 0.267370 0.324992 2.00000000 :BAN00042: 42 0.298703 0.357947 2.00000000 :BAN00043: 43 0.305170 0.395667 2.00000000 :BAN00044: 44 0.305170 0.399834 2.00000000 :BAN00045: 45 0.357889 0.422852 1.93152175 :BAN00046: 46 0.359077 0.422852 1.90208723 :BAN00047: 47 0.379685 0.521583 0.08634373 :BAN00048: 48 0.379685 0.534301 0.08004729 :BAN00049: 49 0.465011 0.625767 0.00000000 :BAN00050: 50 0.465011 0.625767 0.00000000 :BAN00051: 51 0.661996 0.781432 0.00000000 :BAN00052: 52 0.678204 0.807593 0.00000000 :BAN00053: 53 0.712873 0.835286 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90493 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50340 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1875 0.0269 2.1229 4.3115 0.0000 1.3060 1.2669 1.1710 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4385 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3708 0.2150 6.1133 0.3398 0.0207 0.2571 :VZZ001: EFG INSIDE SPHERE 1 = 0.670421 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5470 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0976 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6005 0.2173 0.0566 0.3261 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.761293 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538232 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1148 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804322 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496749 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615204 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.142525887 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378362616 Ry :2S 001: 2S -59.302758562 Ry :2PP001: 2P* -51.004963409 Ry :2P 001: 2P -50.087541202 Ry :3S 001: 3S -5.971406043 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.752 0.000 0.000 -603.752 :1S 002: 1S -860.201193251 Ry :2S 002: 2S -108.334277764 Ry :2PP002: 2P* -96.690737133 Ry :2P 002: 2P -94.003465060 Ry :3S 002: 3S -13.091607010 Ry :3PP002: 3P* -9.180578547 Ry :3P 002: 3P -8.811539387 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.727 0.000 0.000 142.727 :1S 003: 1S -1169.979425057 Ry :2S 003: 2S -157.590230057 Ry :2PP003: 2P* -143.328468147 Ry :2P 003: 2P -138.300460493 Ry :3S 003: 3S -23.588917966 Ry :3PP003: 3P* -18.410139778 Ry :3P 003: 3P -17.639371480 Ry :3DD003: 3D* -8.552545300 Ry :3D 003: 3D -8.418049395 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733528428 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946724 0.000000 14883.122263 14889.068987 :RTO002: 2 38.932760 0.000000 34991.547668 35030.480428 :RTO003: 3 135.808771 0.000000 59854.015347 59989.824118 :RTO004: 4 23.399155 0.000000 439.210919 462.610074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1879260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0510436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182814 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380694 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1884065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534755 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379665 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001019 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000596 :DIS : CHARGE DISTANCE ( 0.0021173 for atom 1 spin 1) 0.0007166 :BIG check (qbig,qrms,qtot) 0.706D-03 0.778D-03 0.717D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15031 DISTAN 0.0002641 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0006309 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9666 Expected 0.1305 Next 0.1089 All 0.9420 :INFO : Bounds 0.601D-01 0.200D+00 0.918D+00 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 0.967 PRED 0.131 NEXT 0.109 :INFO : DMIXM and Projections 0.601D-01 0.109D+00 :DIRP : |BROYD|= 0.728D-03 |PRATT|= 0.252D-03 ANGLE= 103.5 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.161D-02 ANGLE= 113.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1882579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177018 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379709 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.264 0.000 0.000 175.264 partial forces :FOR003: 3.ATOM 1.851 0.000 0.000 1.851 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.264 partial forces :FCA003: 3.ATOM 0.000 0.000 1.851 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.264000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.851000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE869:869. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.75282 *10**21 V / m**2 V20 TOT/SRF= 0.65196 -0.03308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.37641 0.00000 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.37641 0.00000 0.00000 0.00000 0.75282 0.00000 0.00000 0.75282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.77424 *10**21 V / m**2 V20 TOT/SRF= -2.40257 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38712 0.00000 0.00000 1.38712 0.00000 0.00000 0.00000 1.38712 0.00000 0.00000 1.38712 0.00000 0.00000 0.00000 -2.77424 0.00000 0.00000 -2.77424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.82538 *10**21 V / m**2 V20 TOT/SRF= -1.58082 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91269 0.00000 0.00000 0.91269 0.00000 0.00000 0.00000 0.91269 0.00000 0.00000 0.91269 0.00000 0.00000 0.00000 -1.82538 0.00000 0.00000 -1.82538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.67988 *10**21 V / m**2 V20 TOT/SRF= 1.45482 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83994 0.00000 0.00000 -0.83994 0.00000 0.00000 0.00000 -0.83994 0.00000 0.00000 -0.83994 0.00000 0.00000 0.00000 1.67988 0.00000 0.00000 1.67988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.113 0.000 0.000 778.113 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.364 0.000 0.000 -141.364 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638017E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638017E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170957E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170957E-01 :DEN : DENSITY INTEGRALS = -11403.571048 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45126 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21444 -0.45126 -0.76317 v5,v5c,v5x -0.36610 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4829016 -3.4829016 -3.4781909 -3.4781909 -3.4726764 :EIG00006: -3.4716605 -2.0987496 -2.0986829 -2.0978314 -2.0978028 :EIG00011: -2.0977058 -2.0977058 -2.0976520 -2.0976520 -2.0964540 :EIG00016: -2.0964465 -2.0873098 -2.0827094 -1.3188894 -1.2845027 :EIG00021: -0.7669791 -0.7669791 -0.7627543 -0.7592370 -0.7592370 :EIG00026: -0.7489352 -0.4058786 -0.3168796 0.0155901 0.0182082 :EIG00031: 0.0182082 0.0390636 0.1085911 0.1085911 0.1357494 :EIG00036: 0.1765480 0.2076933 0.2076933 0.2530646 0.2777308 :EIG00041: 0.2777308 0.3562700 0.3930219 0.3957206 0.4226905 :EIG00046: 0.4226905 0.4395942 0.5193037 0.6257761 0.6257761 :EIG00051: 0.6771339 0.6782008 0.7128697 0.7235566 0.8581558 :EIG00056: 0.8862811 0.9141337 0.9264277 0.9315868 0.9534859 :EIG00061: 0.9534859 0.9553320 0.9752095 0.9752095 1.0668447 :EIG00066: 1.0668447 1.0900068 1.1744205 1.2648567 1.2648567 :EIG00071: 1.2708682 1.3247982 1.4002597 1.4472856 1.4523502 :EIG00076: 1.4523502 1.4640723 1.4640723 1.5430831 1.6150534 :EIG00081: 1.6231871 1.7366756 1.7366756 1.7552490 1.8074273 :EIG00086: 1.8137181 1.8137181 1.8223030 1.8753421 1.9959679 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200855 0.240990 2.00000000 :BAN00039: 39 0.215850 0.297721 2.00000000 :BAN00040: 40 0.234694 0.297721 2.00000000 :BAN00041: 41 0.267381 0.325025 2.00000000 :BAN00042: 42 0.298724 0.357961 2.00000000 :BAN00043: 43 0.305179 0.395719 2.00000000 :BAN00044: 44 0.305179 0.399842 2.00000000 :BAN00045: 45 0.357908 0.422867 1.93152065 :BAN00046: 46 0.359095 0.422867 1.90209364 :BAN00047: 47 0.379710 0.521595 0.08634240 :BAN00048: 48 0.379710 0.534311 0.08004330 :BAN00049: 49 0.465045 0.625776 0.00000000 :BAN00050: 50 0.465045 0.625776 0.00000000 :BAN00051: 51 0.661994 0.781435 0.00000000 :BAN00052: 52 0.678201 0.807592 0.00000000 :BAN00053: 53 0.712870 0.835290 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90495 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1872 0.0270 2.1229 4.3115 0.0000 1.3060 1.2667 1.1709 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4385 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2150 6.1131 0.3398 0.0207 0.2571 :VZZ001: EFG INSIDE SPHERE 1 = 0.659133 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612310.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0976 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6005 0.2173 0.0566 0.3261 0.0100 0.3391 :VZZ002: EFG INSIDE SPHERE 2 = -2.763112 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538240 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804498 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496751 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615147 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.141617281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378347272 Ry :2S 001: 2S -59.302722843 Ry :2PP001: 2P* -51.004930478 Ry :2P 001: 2P -50.087508023 Ry :3S 001: 3S -5.971362287 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.113 0.000 0.000 -603.113 :1S 002: 1S -860.201195398 Ry :2S 002: 2S -108.334283872 Ry :2PP002: 2P* -96.690742657 Ry :2P 002: 2P -94.003470660 Ry :3S 002: 3S -13.091613213 Ry :3PP002: 3P* -9.180584591 Ry :3P 002: 3P -8.811545332 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.173 0.000 0.000 143.173 :1S 003: 1S -1169.979417836 Ry :2S 003: 2S -157.590223179 Ry :2PP003: 2P* -143.328461154 Ry :2P 003: 2P -138.300453520 Ry :3S 003: 3S -23.588913369 Ry :3PP003: 3P* -18.410135146 Ry :3P 003: 3P -17.639366899 Ry :3DD003: 3D* -8.552540538 Ry :3D 003: 3D -8.418044650 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733522380 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946750 0.000000 14883.122454 14889.069205 :RTO002: 2 38.932782 0.000000 34991.547679 35030.480462 :RTO003: 3 135.808842 0.000000 59854.015337 59989.824179 :RTO004: 4 23.399152 0.000000 439.210919 462.610071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1882394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0508046 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380776 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1882579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177018 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379709 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006268 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000979 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000597 :DIS : CHARGE DISTANCE ( 0.0024284 for atom 1 spin 1) 0.0008032 :BIG check (qbig,qrms,qtot) 0.809D-03 0.888D-03 0.803D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15035 DISTAN 0.0002853 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0007010 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 1.0958 Expected 0.1089 Next 0.0891 All 1.1104 :INFO : Bounds 0.541D-01 0.200D+00 0.112D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.231 RED 1.096 PRED 0.109 NEXT 0.089 :INFO : DMIXM and Projections 0.541D-01 0.891D-01 :DIRP : |BROYD|= 0.576D-03 |PRATT|= 0.252D-03 ANGLE= 117.7 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.161D-02 ANGLE= 115.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1882937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177046 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379738 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725764 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.000 0.000 0.000 175.000 partial forces :FOR003: 3.ATOM 1.809 0.000 0.000 1.809 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.000 partial forces :FCA003: 3.ATOM 0.000 0.000 1.809 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.809000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE870:870. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.77757 *10**21 V / m**2 V20 TOT/SRF= 0.67339 -0.03296 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38878 0.00000 0.00000 -0.38878 0.00000 0.00000 0.00000 -0.38878 0.00000 0.00000 -0.38878 0.00000 0.00000 0.00000 0.77757 0.00000 0.00000 0.77757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.77390 *10**21 V / m**2 V20 TOT/SRF= -2.40226 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38695 0.00000 0.00000 1.38695 0.00000 0.00000 0.00000 1.38695 0.00000 0.00000 1.38695 0.00000 0.00000 0.00000 -2.77390 0.00000 0.00000 -2.77390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.82550 *10**21 V / m**2 V20 TOT/SRF= -1.58093 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91275 0.00000 0.00000 0.91275 0.00000 0.00000 0.00000 0.91275 0.00000 0.00000 0.91275 0.00000 0.00000 0.00000 -1.82550 0.00000 0.00000 -1.82550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54424E+00 :EFG004: EFG = 1.67900 *10**21 V / m**2 V20 TOT/SRF= 1.45405 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83950 0.00000 0.00000 -0.83950 0.00000 0.00000 0.00000 -0.83950 0.00000 0.00000 -0.83950 0.00000 0.00000 0.00000 1.67900 0.00000 0.00000 1.67900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.585 0.000 0.000 777.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.978 0.000 0.000 -140.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444618E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444618E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637872E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637872E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170917E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170917E-01 :DEN : DENSITY INTEGRALS = -11403.573267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45120 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21437 -0.45120 -0.76317 v5,v5c,v5x -0.36613 0.32796 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78468 -0.59167 v5,v5c,v5x 0.19301 0.78468 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4828406 -3.4828406 -3.4781299 -3.4781299 -3.4726502 :EIG00006: -3.4716343 -2.0987301 -2.0986634 -2.0978116 -2.0977830 :EIG00011: -2.0976847 -2.0976847 -2.0976309 -2.0976309 -2.0964325 :EIG00016: -2.0964251 -2.0873258 -2.0827253 -1.3189151 -1.2845289 :EIG00021: -0.7669967 -0.7669967 -0.7627677 -0.7592545 -0.7592545 :EIG00026: -0.7489486 -0.4058502 -0.3168604 0.0155706 0.0181828 :EIG00031: 0.0181828 0.0390384 0.1085655 0.1085655 0.1357728 :EIG00036: 0.1765894 0.2077253 0.2077253 0.2531280 0.2777614 :EIG00041: 0.2777614 0.3562960 0.3930410 0.3957873 0.4227273 :EIG00046: 0.4227273 0.4396590 0.5193140 0.6257944 0.6257944 :EIG00051: 0.6771309 0.6782077 0.7128600 0.7235934 0.8581500 :EIG00056: 0.8862633 0.9141260 0.9264112 0.9316023 0.9534953 :EIG00061: 0.9534953 0.9553263 0.9752065 0.9752065 1.0668423 :EIG00066: 1.0668423 1.0900049 1.1744242 1.2648591 1.2648591 :EIG00071: 1.2708780 1.3247938 1.4002792 1.4472990 1.4523685 :EIG00076: 1.4523685 1.4640694 1.4640694 1.5431124 1.6150555 :EIG00081: 1.6231896 1.7366790 1.7366790 1.7552462 1.8074272 :EIG00086: 1.8137245 1.8137245 1.8222944 1.8753509 1.9959701 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200889 0.241015 2.00000000 :BAN00039: 39 0.215882 0.297757 2.00000000 :BAN00040: 40 0.234727 0.297757 2.00000000 :BAN00041: 41 0.267414 0.325079 2.00000000 :BAN00042: 42 0.298769 0.357989 2.00000000 :BAN00043: 43 0.305200 0.395785 2.00000000 :BAN00044: 44 0.305200 0.399860 2.00000000 :BAN00045: 45 0.357942 0.422904 1.93150702 :BAN00046: 46 0.359129 0.422904 1.90208232 :BAN00047: 47 0.379751 0.521618 0.08635906 :BAN00048: 48 0.379751 0.534332 0.08005161 :BAN00049: 49 0.465094 0.625794 0.00000000 :BAN00050: 50 0.465094 0.625794 0.00000000 :BAN00051: 51 0.661981 0.781443 0.00000000 :BAN00052: 52 0.678208 0.807599 0.00000000 :BAN00053: 53 0.712860 0.835297 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90499 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50347 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1870 0.0269 2.1229 4.3115 0.0000 1.3061 1.2665 1.1708 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3763 6.0637 -3.4384 0.0741 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3708 0.2150 6.1128 0.3398 0.0207 0.2571 :VZZ001: EFG INSIDE SPHERE 1 = 0.649534 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3332 0.0118 -0.5231 9.9589 -2.0976 0.0003 -2.0066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6006 0.2173 0.0566 0.3261 0.0100 0.3391 :VZZ002: EFG INSIDE SPHERE 2 = -2.763878 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804773 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496767 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.614992 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.140291393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378317714 Ry :2S 001: 2S -59.302671816 Ry :2PP001: 2P* -51.004881622 Ry :2P 001: 2P -50.087458985 Ry :3S 001: 3S -5.971312557 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.872 0.000 0.000 -602.872 :1S 002: 1S -860.201175321 Ry :2S 002: 2S -108.334263577 Ry :2PP002: 2P* -96.690722447 Ry :2P 002: 2P -94.003450439 Ry :3S 002: 3S -13.091592366 Ry :3PP002: 3P* -9.180563803 Ry :3P 002: 3P -8.811524575 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.847 0.000 0.000 142.847 :1S 003: 1S -1169.979430403 Ry :2S 003: 2S -157.590236460 Ry :2PP003: 2P* -143.328474300 Ry :2P 003: 2P -138.300466689 Ry :3S 003: 3S -23.588927767 Ry :3PP003: 3P* -18.410149529 Ry :3P 003: 3P -17.639381300 Ry :3DD003: 3D* -8.552554911 Ry :3D 003: 3D -8.418059031 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733550339 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946508 0.000000 14883.122555 14889.069063 :RTO002: 2 38.932495 0.000000 34991.547674 35030.480170 :RTO003: 3 135.809007 0.000000 59854.015240 59989.824247 :RTO004: 4 23.399179 0.000000 439.210919 462.610098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1885764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0505380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8184119 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381012 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1882937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177046 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379738 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006810 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001166 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000713 :DIS : CHARGE DISTANCE ( 0.0026221 for atom 1 spin 1) 0.0008727 :BIG check (qbig,qrms,qtot) 0.874D-03 0.959D-03 0.873D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15027 DISTAN 0.0003128 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0007597 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 1.0900 Expected 0.0891 Next 0.0826 All 1.0840 :INFO : Bounds 0.499D-01 0.200D+00 0.121D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.356 RED 1.090 PRED 0.089 NEXT 0.083 :INFO : DMIXM and Projections 0.499D-01 0.826D-01 :DIRP : |BROYD|= 0.650D-04 |PRATT|= 0.263D-03 ANGLE= 135.7 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.161D-02 ANGLE= 118.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1882933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177010 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725702 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.713 0.000 0.000 174.713 partial forces :FOR003: 3.ATOM 1.869 0.000 0.000 1.869 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.713 partial forces :FCA003: 3.ATOM 0.000 0.000 1.869 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.713000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.869000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE871:871. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.77922 *10**21 V / m**2 V20 TOT/SRF= 0.67482 -0.03295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38961 0.00000 0.00000 -0.38961 0.00000 0.00000 0.00000 -0.38961 0.00000 0.00000 -0.38961 0.00000 0.00000 0.00000 0.77922 0.00000 0.00000 0.77922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.77354 *10**21 V / m**2 V20 TOT/SRF= -2.40195 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38677 0.00000 0.00000 1.38677 0.00000 0.00000 0.00000 1.38677 0.00000 0.00000 1.38677 0.00000 0.00000 0.00000 -2.77354 0.00000 0.00000 -2.77354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.82573 *10**21 V / m**2 V20 TOT/SRF= -1.58113 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91287 0.00000 0.00000 0.91287 0.00000 0.00000 0.00000 0.91287 0.00000 0.00000 0.91287 0.00000 0.00000 0.00000 -1.82573 0.00000 0.00000 -1.82573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.67895 *10**21 V / m**2 V20 TOT/SRF= 1.45401 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83948 0.00000 0.00000 -0.83948 0.00000 0.00000 0.00000 -0.83948 0.00000 0.00000 -0.83948 0.00000 0.00000 0.00000 1.67895 0.00000 0.00000 1.67895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.489 0.000 0.000 777.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.992 0.000 0.000 -140.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444741E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637865E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637865E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170914E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170914E-01 :DEN : DENSITY INTEGRALS = -11403.573241 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45119 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21436 -0.45119 -0.76317 v5,v5c,v5x -0.36613 0.32796 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78468 -0.59167 v5,v5c,v5x 0.19301 0.78468 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4828332 -3.4828332 -3.4781225 -3.4781225 -3.4726449 :EIG00006: -3.4716291 -2.0987313 -2.0986646 -2.0978128 -2.0977842 :EIG00011: -2.0976859 -2.0976859 -2.0976321 -2.0976321 -2.0964338 :EIG00016: -2.0964264 -2.0873279 -2.0827273 -1.3189178 -1.2845316 :EIG00021: -0.7669989 -0.7669989 -0.7627694 -0.7592568 -0.7592568 :EIG00026: -0.7489503 -0.4058477 -0.3168593 0.0155684 0.0181801 :EIG00031: 0.0181801 0.0390357 0.1085628 0.1085628 0.1357752 :EIG00036: 0.1765940 0.2077297 0.2077297 0.2531357 0.2777651 :EIG00041: 0.2777651 0.3563006 0.3930440 0.3957952 0.4227324 :EIG00046: 0.4227324 0.4396668 0.5193145 0.6257964 0.6257964 :EIG00051: 0.6771307 0.6782080 0.7128588 0.7235974 0.8581491 :EIG00056: 0.8862610 0.9141244 0.9264090 0.9316046 0.9534962 :EIG00061: 0.9534962 0.9553254 0.9752060 0.9752060 1.0668416 :EIG00066: 1.0668416 1.0900049 1.1744244 1.2648589 1.2648589 :EIG00071: 1.2708783 1.3247926 1.4002814 1.4473004 1.4523709 :EIG00076: 1.4523709 1.4640687 1.4640687 1.5431157 1.6150558 :EIG00081: 1.6231900 1.7366793 1.7366793 1.7552460 1.8074268 :EIG00086: 1.8137247 1.8137247 1.8222935 1.8753519 1.9959697 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200893 0.241017 2.00000000 :BAN00039: 39 0.215887 0.297761 2.00000000 :BAN00040: 40 0.234730 0.297761 2.00000000 :BAN00041: 41 0.267418 0.325086 2.00000000 :BAN00042: 42 0.298775 0.357994 2.00000000 :BAN00043: 43 0.305203 0.395793 2.00000000 :BAN00044: 44 0.305203 0.399863 2.00000000 :BAN00045: 45 0.357947 0.422909 1.93150357 :BAN00046: 46 0.359134 0.422909 1.90207973 :BAN00047: 47 0.379757 0.521620 0.08636193 :BAN00048: 48 0.379757 0.534334 0.08005477 :BAN00049: 49 0.465100 0.625796 0.00000000 :BAN00050: 50 0.465100 0.625796 0.00000000 :BAN00051: 51 0.661979 0.781444 0.00000000 :BAN00052: 52 0.678208 0.807599 0.00000000 :BAN00053: 53 0.712859 0.835298 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90499 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50347 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1869 0.0269 2.1229 4.3115 0.0000 1.3061 1.2665 1.1708 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3763 6.0637 -3.4384 0.0741 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3708 0.2150 6.1128 0.3398 0.0207 0.2571 :VZZ001: EFG INSIDE SPHERE 1 = 0.649056 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3332 0.0118 -0.5231 9.9589 -2.0976 0.0003 -2.0066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6006 0.2173 0.0566 0.3261 0.0100 0.3391 :VZZ002: EFG INSIDE SPHERE 2 = -2.764104 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538267 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804847 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.614978 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.140192301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378319898 Ry :2S 001: 2S -59.302669043 Ry :2PP001: 2P* -51.004879471 Ry :2P 001: 2P -50.087456780 Ry :3S 001: 3S -5.971305895 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.822 0.000 0.000 -602.822 :1S 002: 1S -860.201177199 Ry :2S 002: 2S -108.334265388 Ry :2PP002: 2P* -96.690724271 Ry :2P 002: 2P -94.003452261 Ry :3S 002: 3S -13.091593710 Ry :3PP002: 3P* -9.180565129 Ry :3P 002: 3P -8.811525886 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.861 0.000 0.000 142.861 :1S 003: 1S -1169.979431817 Ry :2S 003: 2S -157.590238031 Ry :2PP003: 2P* -143.328475838 Ry :2P 003: 2P -138.300468232 Ry :3S 003: 3S -23.588929724 Ry :3PP003: 3P* -18.410151480 Ry :3P 003: 3P -17.639383258 Ry :3DD003: 3D* -8.552556847 Ry :3D 003: 3D -8.418060969 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733553158 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946466 0.000000 14883.122650 14889.069116 :RTO002: 2 38.932512 0.000000 34991.547690 35030.480202 :RTO003: 3 135.809035 0.000000 59854.015224 59989.824259 :RTO004: 4 23.399181 0.000000 439.210919 462.610100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1886253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0504943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8184263 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381045 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1882933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177010 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006967 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000721 :DIS : CHARGE DISTANCE ( 0.0026557 for atom 1 spin 1) 0.0008858 :BIG check (qbig,qrms,qtot) 0.885D-03 0.972D-03 0.886D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15026 DISTAN 0.0003170 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0007690 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 1.0129 Expected 0.0826 Next 0.0785 All 1.0123 :INFO : Bounds 0.493D-01 0.200D+00 0.127D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.493 RED 1.013 PRED 0.083 NEXT 0.078 :INFO : DMIXM and Projections 0.493D-01 0.785D-01 :DIRP : |BROYD|= 0.463D-03 |PRATT|= 0.271D-03 ANGLE= 28.0 DEGREES :DIRB : |BROYD|= 0.178D-02 |PRATT|= 0.161D-02 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1883722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379709 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725692 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.667 0.000 0.000 174.667 partial forces :FOR003: 3.ATOM 1.869 0.000 0.000 1.869 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.667 partial forces :FCA003: 3.ATOM 0.000 0.000 1.869 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.869000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE872:872. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.77416 *10**21 V / m**2 V20 TOT/SRF= 0.67044 -0.03302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38708 0.00000 0.00000 -0.38708 0.00000 0.00000 0.00000 -0.38708 0.00000 0.00000 -0.38708 0.00000 0.00000 0.00000 0.77416 0.00000 0.00000 0.77416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.77674 *10**21 V / m**2 V20 TOT/SRF= -2.40473 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38837 0.00000 0.00000 1.38837 0.00000 0.00000 0.00000 1.38837 0.00000 0.00000 1.38837 0.00000 0.00000 0.00000 -2.77674 0.00000 0.00000 -2.77674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10429E+00 :EFG003: EFG = -1.82459 *10**21 V / m**2 V20 TOT/SRF= -1.58014 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91230 0.00000 0.00000 0.91230 0.00000 0.00000 0.00000 0.91230 0.00000 0.00000 0.91230 0.00000 0.00000 0.00000 -1.82459 0.00000 0.00000 -1.82459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.67876 *10**21 V / m**2 V20 TOT/SRF= 1.45385 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83938 0.00000 0.00000 -0.83938 0.00000 0.00000 0.00000 -0.83938 0.00000 0.00000 -0.83938 0.00000 0.00000 0.00000 1.67876 0.00000 0.00000 1.67876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.962 0.000 0.000 777.962 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.868 0.000 0.000 -140.868 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4050206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4050206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443314E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443314E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637878E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637878E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170922E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170922E-01 :DEN : DENSITY INTEGRALS = -11403.572122 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45124 0.32797 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21442 -0.45124 -0.76318 v5,v5c,v5x -0.36612 0.32797 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78468 -0.59167 v5,v5c,v5x 0.19301 0.78468 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.226 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4828911 -3.4828911 -3.4781805 -3.4781805 -3.4726695 :EIG00006: -3.4716536 -2.0987312 -2.0986645 -2.0978127 -2.0977842 :EIG00011: -2.0976850 -2.0976850 -2.0976312 -2.0976312 -2.0964324 :EIG00016: -2.0964249 -2.0873204 -2.0827199 -1.3189052 -1.2845188 :EIG00021: -0.7669907 -0.7669907 -0.7627631 -0.7592486 -0.7592486 :EIG00026: -0.7489440 -0.4058580 -0.3168634 0.0155781 0.0181923 :EIG00031: 0.0181923 0.0390484 0.1085752 0.1085752 0.1357639 :EIG00036: 0.1765650 0.2077062 0.2077062 0.2530822 0.2777462 :EIG00041: 0.2777462 0.3562790 0.3930291 0.3957363 0.4227035 :EIG00046: 0.4227035 0.4396079 0.5193101 0.6257837 0.6257837 :EIG00051: 0.6771319 0.6782078 0.7128664 0.7235715 0.8581527 :EIG00056: 0.8862701 0.9141317 0.9264180 0.9315948 0.9534910 :EIG00061: 0.9534910 0.9553299 0.9752084 0.9752084 1.0668440 :EIG00066: 1.0668440 1.0900067 1.1744220 1.2648591 1.2648591 :EIG00071: 1.2708768 1.3247985 1.4002690 1.4472959 1.4523604 :EIG00076: 1.4523604 1.4640712 1.4640712 1.5431025 1.6150546 :EIG00081: 1.6231893 1.7366790 1.7366790 1.7552437 1.8074292 :EIG00086: 1.8137234 1.8137234 1.8222985 1.8753507 1.9959717 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200871 0.241003 2.00000000 :BAN00039: 39 0.215864 0.297741 2.00000000 :BAN00040: 40 0.234708 0.297741 2.00000000 :BAN00041: 41 0.267396 0.325040 2.00000000 :BAN00042: 42 0.298739 0.357970 2.00000000 :BAN00043: 43 0.305188 0.395734 2.00000000 :BAN00044: 44 0.305188 0.399849 2.00000000 :BAN00045: 45 0.357918 0.422880 1.93151316 :BAN00046: 46 0.359105 0.422880 1.90208354 :BAN00047: 47 0.379720 0.521604 0.08634685 :BAN00048: 48 0.379720 0.534320 0.08004299 :BAN00049: 49 0.465058 0.625784 0.00000000 :BAN00050: 50 0.465058 0.625784 0.00000000 :BAN00051: 51 0.661988 0.781439 0.00000000 :BAN00052: 52 0.678208 0.807598 0.00000000 :BAN00053: 53 0.712866 0.835293 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90496 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50344 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1872 0.0269 2.1229 4.3115 0.0000 1.3060 1.2667 1.1709 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3763 6.0637 -3.4385 0.0741 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3708 0.2150 6.1131 0.3398 0.0207 0.2571 :VZZ001: EFG INSIDE SPHERE 1 = 0.658138 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612310.0155 0.0104 0.5470 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0976 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6005 0.2173 0.0566 0.3261 0.0100 0.3391 :VZZ002: EFG INSIDE SPHERE 2 = -2.762401 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8487 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1148 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804510 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496758 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0555 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615091 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.141116308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378326286 Ry :2S 001: 2S -59.302697564 Ry :2PP001: 2P* -51.004905055 Ry :2P 001: 2P -50.087482625 Ry :3S 001: 3S -5.971353378 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.105 0.000 0.000 -603.105 :1S 002: 1S -860.201182365 Ry :2S 002: 2S -108.334268900 Ry :2PP002: 2P* -96.690728143 Ry :2P 002: 2P -94.003456086 Ry :3S 002: 3S -13.091592877 Ry :3PP002: 3P* -9.180564328 Ry :3P 002: 3P -8.811525036 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.749 0.000 0.000 142.749 :1S 003: 1S -1169.979425422 Ry :2S 003: 2S -157.590231565 Ry :2PP003: 2P* -143.328469396 Ry :2P 003: 2P -138.300461785 Ry :3S 003: 3S -23.588922700 Ry :3PP003: 3P* -18.410144463 Ry :3P 003: 3P -17.639376228 Ry :3DD003: 3D* -8.552549857 Ry :3D 003: 3D -8.418053974 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733537023 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946642 0.000000 14883.122255 14889.068897 :RTO002: 2 38.932466 0.000000 34991.547802 35030.480267 :RTO003: 3 135.808903 0.000000 59854.015227 59989.824130 :RTO004: 4 23.399159 0.000000 439.210915 462.610074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1882819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0507825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183377 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1883722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379709 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006056 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000636 :DIS : CHARGE DISTANCE ( 0.0023839 for atom 1 spin 1) 0.0007906 :BIG check (qbig,qrms,qtot) 0.795D-03 0.871D-03 0.791D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0002840 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0006913 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.8974 Expected 0.0785 Next 0.0829 All 0.8989 :INFO : Bounds 0.548D-01 0.200D+00 0.121D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.641 RED 0.897 PRED 0.078 NEXT 0.083 :INFO : DMIXM and Projections 0.548D-01 0.829D-01 :DIRP : |BROYD|= 0.131D-02 |PRATT|= 0.279D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.485D-02 |PRATT|= 0.161D-02 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1885902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177159 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379615 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725757 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.857 0.000 0.000 174.857 partial forces :FOR003: 3.ATOM 1.881 0.000 0.000 1.881 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.857 partial forces :FCA003: 3.ATOM 0.000 0.000 1.881 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.857000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.881000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE873:873. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.75250 *10**21 V / m**2 V20 TOT/SRF= 0.65169 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37625 0.00000 0.00000 -0.37625 0.00000 0.00000 0.00000 -0.37625 0.00000 0.00000 -0.37625 0.00000 0.00000 0.00000 0.75250 0.00000 0.00000 0.75250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.78353 *10**21 V / m**2 V20 TOT/SRF= -2.41061 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39176 0.00000 0.00000 1.39176 0.00000 0.00000 0.00000 1.39176 0.00000 0.00000 1.39176 0.00000 0.00000 0.00000 -2.78353 0.00000 0.00000 -2.78353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.82306 *10**21 V / m**2 V20 TOT/SRF= -1.57881 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91153 0.00000 0.00000 0.91153 0.00000 0.00000 0.00000 0.91153 0.00000 0.00000 0.91153 0.00000 0.00000 0.00000 -1.82306 0.00000 0.00000 -1.82306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.67850 *10**21 V / m**2 V20 TOT/SRF= 1.45362 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83925 0.00000 0.00000 -0.83925 0.00000 0.00000 0.00000 -0.83925 0.00000 0.00000 -0.83925 0.00000 0.00000 0.00000 1.67850 0.00000 0.00000 1.67850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.896 0.000 0.000 778.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.024 0.000 0.000 -141.024 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439423E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637956E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637956E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170953E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170953E-01 :DEN : DENSITY INTEGRALS = -11403.566005 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45139 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45139 -0.76319 v5,v5c,v5x -0.36608 0.32800 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4830655 -3.4830655 -3.4783554 -3.4783554 -3.4727305 :EIG00006: -3.4717147 -2.0987588 -2.0986921 -2.0978405 -2.0978119 :EIG00011: -2.0977121 -2.0977121 -2.0976583 -2.0976583 -2.0964586 :EIG00016: -2.0964511 -2.0873001 -2.0826999 -1.3188659 -1.2844785 :EIG00021: -0.7669683 -0.7669683 -0.7627451 -0.7592264 -0.7592264 :EIG00026: -0.7489259 -0.4058933 -0.3168843 0.0156078 0.0182302 :EIG00031: 0.0182302 0.0390876 0.1086141 0.1086141 0.1357280 :EIG00036: 0.1764773 0.2076405 0.2076405 0.2529239 0.2776904 :EIG00041: 0.2776904 0.3562240 0.3929883 0.3955601 0.4226228 :EIG00046: 0.4226228 0.4394310 0.5192918 0.6257428 0.6257428 :EIG00051: 0.6771351 0.6782039 0.7128877 0.7234924 0.8581614 :EIG00056: 0.8862946 0.9141473 0.9264417 0.9315696 0.9534744 :EIG00061: 0.9534744 0.9553416 0.9752146 0.9752146 1.0668480 :EIG00066: 1.0668480 1.0900140 1.1744138 1.2648558 1.2648558 :EIG00071: 1.2708658 1.3248111 1.4002304 1.4472817 1.4523315 :EIG00076: 1.4523315 1.4640758 1.4640758 1.5430648 1.6150512 :EIG00081: 1.6231886 1.7366776 1.7366776 1.7552372 1.8074340 :EIG00086: 1.8137155 1.8137155 1.8223129 1.8753471 1.9959730 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200805 0.240958 2.00000000 :BAN00039: 39 0.215797 0.297680 2.00000000 :BAN00040: 40 0.234642 0.297680 2.00000000 :BAN00041: 41 0.267330 0.324906 2.00000000 :BAN00042: 42 0.298637 0.357911 2.00000000 :BAN00043: 43 0.305140 0.395558 2.00000000 :BAN00044: 44 0.305140 0.399811 2.00000000 :BAN00045: 45 0.357838 0.422800 1.93154295 :BAN00046: 46 0.359025 0.422800 1.90210314 :BAN00047: 47 0.379618 0.521552 0.08632200 :BAN00048: 48 0.379618 0.534275 0.08003191 :BAN00049: 49 0.464933 0.625743 0.00000000 :BAN00050: 50 0.464933 0.625743 0.00000000 :BAN00051: 51 0.662012 0.781423 0.00000000 :BAN00052: 52 0.678204 0.807592 0.00000000 :BAN00053: 53 0.712888 0.835276 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90487 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052450 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1880 0.0269 2.1229 4.3115 0.0000 1.3059 1.2672 1.1712 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4386 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3708 0.2149 6.1138 0.3397 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.689782 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818935 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0104 0.5470 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0976 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6003 0.2172 0.0566 0.3260 0.0100 0.3390 :VZZ002: EFG INSIDE SPHERE 2 = -2.758244 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.803870 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496723 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615493 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.144398242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378421602 Ry :2S 001: 2S -59.302824156 Ry :2PP001: 2P* -51.005027721 Ry :2P 001: 2P -50.087605636 Ry :3S 001: 3S -5.971492875 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.655 0.000 0.000 -603.655 :1S 002: 1S -860.201233715 Ry :2S 002: 2S -108.334315436 Ry :2PP002: 2P* -96.690775779 Ry :2P 002: 2P -94.003503576 Ry :3S 002: 3S -13.091620940 Ry :3PP002: 3P* -9.180592245 Ry :3P 002: 3P -8.811552610 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.885 0.000 0.000 142.885 :1S 003: 1S -1169.979403909 Ry :2S 003: 2S -157.590210918 Ry :2PP003: 2P* -143.328448569 Ry :2P 003: 2P -138.300440988 Ry :3S 003: 3S -23.588903682 Ry :3PP003: 3P* -18.410125411 Ry :3P 003: 3P -17.639357197 Ry :3DD003: 3D* -8.552530721 Ry :3D 003: 3D -8.418034847 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733484557 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947035 0.000000 14883.122075 14889.069109 :RTO002: 2 38.932695 0.000000 34991.548323 35030.481018 :RTO003: 3 135.808579 0.000000 59854.015145 59989.823725 :RTO004: 4 23.399083 0.000000 439.210900 462.609983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1873083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181263 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380394 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1885902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177159 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379615 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003954 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000794 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000340 :DIS : CHARGE DISTANCE ( 0.0016358 for atom 1 spin 1) 0.0005362 :BIG check (qbig,qrms,qtot) 0.545D-03 0.596D-03 0.536D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15015 DISTAN 0.0001939 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0004702 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.6815 Expected 0.0829 Next 0.1207 All 0.6803 :INFO : Bounds 0.806D-01 0.200D+00 0.828D+00 0.806D-01 :DIRM : MEMORY 8/8 RESCALE 4.811 RED 0.682 PRED 0.083 NEXT 0.121 :INFO : DMIXM and Projections 0.806D-01 0.121D+00 :DIRP : |BROYD|= 0.722D-03 |PRATT|= 0.291D-03 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.259D-02 |PRATT|= 0.162D-02 ANGLE= 50.3 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1887055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379566 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725934 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.241 0.000 0.000 175.241 partial forces :FOR003: 3.ATOM 1.861 0.000 0.000 1.861 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.241 partial forces :FCA003: 3.ATOM 0.000 0.000 1.861 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.241000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.861000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE874:874. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.73810 *10**21 V / m**2 V20 TOT/SRF= 0.63921 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36905 0.00000 0.00000 -0.36905 0.00000 0.00000 0.00000 -0.36905 0.00000 0.00000 -0.36905 0.00000 0.00000 0.00000 0.73810 0.00000 0.00000 0.73810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.78598 *10**21 V / m**2 V20 TOT/SRF= -2.41273 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39299 0.00000 0.00000 1.39299 0.00000 0.00000 0.00000 1.39299 0.00000 0.00000 1.39299 0.00000 0.00000 0.00000 -2.78598 0.00000 0.00000 -2.78598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.82295 *10**21 V / m**2 V20 TOT/SRF= -1.57872 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91147 0.00000 0.00000 0.91147 0.00000 0.00000 0.00000 0.91147 0.00000 0.00000 0.91147 0.00000 0.00000 0.00000 -1.82295 0.00000 0.00000 -1.82295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.67854 *10**21 V / m**2 V20 TOT/SRF= 1.45366 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83927 0.00000 0.00000 -0.83927 0.00000 0.00000 0.00000 -0.83927 0.00000 0.00000 -0.83927 0.00000 0.00000 0.00000 1.67854 0.00000 0.00000 1.67854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.327 0.000 0.000 779.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.287 0.000 0.000 -141.287 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4042630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4042630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638010E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170976E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170976E-01 :DEN : DENSITY INTEGRALS = -11403.562040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45147 -0.76320 v5,v5c,v5x -0.36606 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4831666 -3.4831666 -3.4784567 -3.4784567 -3.4727672 :EIG00006: -3.4717514 -2.0987784 -2.0987117 -2.0978602 -2.0978316 :EIG00011: -2.0977322 -2.0977322 -2.0976784 -2.0976784 -2.0964785 :EIG00016: -2.0964710 -2.0872881 -2.0826879 -1.3188435 -1.2844557 :EIG00021: -0.7669551 -0.7669551 -0.7627342 -0.7592133 -0.7592133 :EIG00026: -0.7489149 -0.4059154 -0.3168988 0.0156243 0.0182519 :EIG00031: 0.0182519 0.0391098 0.1086362 0.1086362 0.1357055 :EIG00036: 0.1764261 0.2076019 0.2076019 0.2528329 0.2776572 :EIG00041: 0.2776572 0.3561912 0.3929632 0.3954586 0.4225757 :EIG00046: 0.4225757 0.4393287 0.5192794 0.6257176 0.6257176 :EIG00051: 0.6771363 0.6782004 0.7128993 0.7234460 0.8581659 :EIG00056: 0.8863087 0.9141548 0.9264551 0.9315549 0.9534646 :EIG00061: 0.9534646 0.9553478 0.9752181 0.9752181 1.0668495 :EIG00066: 1.0668495 1.0900179 1.1744088 1.2648529 1.2648529 :EIG00071: 1.2708576 1.3248171 1.4002076 1.4472730 1.4523146 :EIG00076: 1.4523146 1.4640775 1.4640775 1.5430422 1.6150490 :EIG00081: 1.6231883 1.7366764 1.7366764 1.7552338 1.8074360 :EIG00086: 1.8137096 1.8137096 1.8223208 1.8753437 1.9959722 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200766 0.240932 2.00000000 :BAN00039: 39 0.215758 0.297645 2.00000000 :BAN00040: 40 0.234602 0.297645 2.00000000 :BAN00041: 41 0.267290 0.324828 2.00000000 :BAN00042: 42 0.298579 0.357877 2.00000000 :BAN00043: 43 0.305111 0.395457 2.00000000 :BAN00044: 44 0.305111 0.399788 2.00000000 :BAN00045: 45 0.357791 0.422753 1.93155815 :BAN00046: 46 0.358978 0.422753 1.90211134 :BAN00047: 47 0.379559 0.521521 0.08630545 :BAN00048: 48 0.379559 0.534247 0.08002506 :BAN00049: 49 0.464861 0.625718 0.00000000 :BAN00050: 50 0.464861 0.625718 0.00000000 :BAN00051: 51 0.662025 0.781413 0.00000000 :BAN00052: 52 0.678200 0.807587 0.00000000 :BAN00053: 53 0.712899 0.835266 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90481 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1884 0.0269 2.1229 4.3116 0.0000 1.3058 1.2676 1.1714 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4387 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3708 0.2149 6.1142 0.3396 0.0207 0.2570 :VZZ001: EFG INSIDE SPHERE 1 = 0.708898 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0976 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6002 0.2172 0.0566 0.3259 0.0100 0.3389 :VZZ002: EFG INSIDE SPHERE 2 = -2.756166 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.803635 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615746 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.146410496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378493266 Ry :2S 001: 2S -59.302908371 Ry :2PP001: 2P* -51.005110548 Ry :2P 001: 2P -50.087688583 Ry :3S 001: 3S -5.971574346 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.903 0.000 0.000 -603.903 :1S 002: 1S -860.201262194 Ry :2S 002: 2S -108.334342959 Ry :2PP002: 2P* -96.690803578 Ry :2P 002: 2P -94.003531338 Ry :3S 002: 3S -13.091641448 Ry :3PP002: 3P* -9.180612641 Ry :3P 002: 3P -8.811572843 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.116 0.000 0.000 143.116 :1S 003: 1S -1169.979390556 Ry :2S 003: 2S -157.590198171 Ry :2PP003: 2P* -143.328435684 Ry :2P 003: 2P -138.300428126 Ry :3S 003: 3S -23.588892491 Ry :3PP003: 3P* -18.410114188 Ry :3P 003: 3P -17.639345999 Ry :3DD003: 3D* -8.552519413 Ry :3D 003: 3D -8.418023547 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733456483 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947241 0.000000 14883.122174 14889.069415 :RTO002: 2 38.932903 0.000000 34991.548522 35030.481425 :RTO003: 3 135.808393 0.000000 59854.015093 59989.823486 :RTO004: 4 23.399046 0.000000 439.210894 462.609940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520040 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180142 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380113 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1887055 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379566 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012135 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000599 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000203 :DIS : CHARGE DISTANCE ( 0.0012135 for atom 1 spin 1) 0.0003957 :BIG check (qbig,qrms,qtot) 0.404D-03 0.442D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15013 DISTAN 0.0001457 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003458 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.7434 Expected 0.1207 Next 0.1494 All 0.7358 :INFO : Bounds 0.110D+00 0.200D+00 0.669D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 5.007 RED 0.743 PRED 0.121 NEXT 0.149 :INFO : DMIXM and Projections 0.110D+00 0.149D+00 :DIRP : |BROYD|= 0.980D-03 |PRATT|= 0.309D-03 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.341D-02 |PRATT|= 0.162D-02 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1888516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177063 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379503 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.424 0.000 0.000 175.424 partial forces :FOR003: 3.ATOM 1.829 0.000 0.000 1.829 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.424 partial forces :FCA003: 3.ATOM 0.000 0.000 1.829 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.424000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.829000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE875:875. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.71847 *10**21 V / m**2 V20 TOT/SRF= 0.62221 -0.03351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35923 0.00000 0.00000 -0.35923 0.00000 0.00000 0.00000 -0.35923 0.00000 0.00000 -0.35923 0.00000 0.00000 0.00000 0.71847 0.00000 0.00000 0.71847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78700 *10**21 V / m**2 V20 TOT/SRF= -2.41362 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39350 0.00000 0.00000 1.39350 0.00000 0.00000 0.00000 1.39350 0.00000 0.00000 1.39350 0.00000 0.00000 0.00000 -2.78700 0.00000 0.00000 -2.78700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.82407 *10**21 V / m**2 V20 TOT/SRF= -1.57969 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91204 0.00000 0.00000 0.91204 0.00000 0.00000 0.00000 0.91204 0.00000 0.00000 0.91204 0.00000 0.00000 0.00000 -1.82407 0.00000 0.00000 -1.82407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67885 *10**21 V / m**2 V20 TOT/SRF= 1.45393 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83943 0.00000 0.00000 -0.83943 0.00000 0.00000 0.00000 -0.83943 0.00000 0.00000 -0.83943 0.00000 0.00000 0.00000 1.67885 0.00000 0.00000 1.67885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.694 0.000 0.000 779.694 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.794 0.000 0.000 -141.794 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435182E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638094E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638094E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171015E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171015E-01 :DEN : DENSITY INTEGRALS = -11403.557045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21478 -0.45157 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4832951 -3.4832951 -3.4785855 -3.4785855 -3.4728161 :EIG00006: -3.4718003 -2.0988010 -2.0987343 -2.0978829 -2.0978543 :EIG00011: -2.0977565 -2.0977565 -2.0977027 -2.0977027 -2.0965029 :EIG00016: -2.0964954 -2.0872736 -2.0826736 -1.3188186 -1.2844303 :EIG00021: -0.7669392 -0.7669392 -0.7627207 -0.7591974 -0.7591974 :EIG00026: -0.7489014 -0.4059436 -0.3169179 0.0156424 0.0182764 :EIG00031: 0.0182764 0.0391345 0.1086608 0.1086608 0.1356758 :EIG00036: 0.1763608 0.2075525 0.2075525 0.2527177 0.2776150 :EIG00041: 0.2776150 0.3561485 0.3929296 0.3953303 0.4225156 :EIG00046: 0.4225156 0.4391989 0.5192621 0.6256847 0.6256847 :EIG00051: 0.6771371 0.6781951 0.7129135 0.7233873 0.8581708 :EIG00056: 0.8863258 0.9141622 0.9264714 0.9315358 0.9534519 :EIG00061: 0.9534519 0.9553545 0.9752225 0.9752225 1.0668501 :EIG00066: 1.0668501 1.0900221 1.1744023 1.2648480 1.2648480 :EIG00071: 1.2708459 1.3248227 1.4001790 1.4472627 1.4522929 :EIG00076: 1.4522929 1.4640784 1.4640784 1.5430135 1.6150460 :EIG00081: 1.6231882 1.7366743 1.7366743 1.7552292 1.8074375 :EIG00086: 1.8137014 1.8137014 1.8223301 1.8753378 1.9959693 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200717 0.240898 2.00000000 :BAN00039: 39 0.215708 0.297599 2.00000000 :BAN00040: 40 0.234551 0.297599 2.00000000 :BAN00041: 41 0.267241 0.324730 2.00000000 :BAN00042: 42 0.298504 0.357833 2.00000000 :BAN00043: 43 0.305072 0.395328 2.00000000 :BAN00044: 44 0.305072 0.399756 2.00000000 :BAN00045: 45 0.357730 0.422693 1.93157867 :BAN00046: 46 0.358917 0.422693 1.90212215 :BAN00047: 47 0.379482 0.521481 0.08628397 :BAN00048: 48 0.379482 0.534210 0.08001521 :BAN00049: 49 0.464769 0.625685 0.00000000 :BAN00050: 50 0.464769 0.625685 0.00000000 :BAN00051: 51 0.662041 0.781400 0.00000000 :BAN00052: 52 0.678195 0.807580 0.00000000 :BAN00053: 53 0.712914 0.835253 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90474 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053451 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1890 0.0269 2.1229 4.3116 0.0000 1.3057 1.2679 1.1716 2.4437 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4388 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2149 6.1148 0.3396 0.0207 0.2569 :VZZ001: EFG INSIDE SPHERE 1 = 0.731584 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.6000 0.2172 0.0566 0.3258 0.0100 0.3388 :VZZ002: EFG INSIDE SPHERE 2 = -2.753705 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538134 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.803364 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496682 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616059 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.149019083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378587492 Ry :2S 001: 2S -59.303019533 Ry :2PP001: 2P* -51.005219995 Ry :2P 001: 2P -50.087798175 Ry :3S 001: 3S -5.971678861 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.112 0.000 0.000 -604.112 :1S 002: 1S -860.201283714 Ry :2S 002: 2S -108.334367350 Ry :2PP002: 2P* -96.690827533 Ry :2P 002: 2P -94.003555349 Ry :3S 002: 3S -13.091665748 Ry :3PP002: 3P* -9.180636796 Ry :3P 002: 3P -8.811596914 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.571 0.000 0.000 143.571 :1S 003: 1S -1169.979373998 Ry :2S 003: 2S -157.590182476 Ry :2PP003: 2P* -143.328419772 Ry :2P 003: 2P -138.300412249 Ry :3S 003: 3S -23.588879609 Ry :3PP003: 3P* -18.410101250 Ry :3P 003: 3P -17.639333109 Ry :3DD003: 3D* -8.552506305 Ry :3D 003: 3D -8.418010455 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427906 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947493 0.000000 14883.122331 14889.069824 :RTO002: 2 38.933186 0.000000 34991.548515 35030.481702 :RTO003: 3 135.808172 0.000000 59854.015022 59989.823194 :RTO004: 4 23.399015 0.000000 439.210890 462.609905 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178727 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379720 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1888516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177063 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379503 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000292 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0006782 for atom 1 spin 1) 0.0002191 :BIG check (qbig,qrms,qtot) 0.226D-03 0.247D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15011 DISTAN 0.0000851 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001879 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.5639 Expected 0.1494 Next 0.1538 All 0.5451 :INFO : Bounds 0.200D+00 0.200D+00 0.650D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.105 RED 0.564 PRED 0.149 NEXT 0.154 :INFO : DMIXM and Projections 0.200D+00 0.154D+00 :DIRP : |BROYD|= 0.132D-02 |PRATT|= 0.336D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.419D-02 |PRATT|= 0.161D-02 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890176 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531949 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176897 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379375 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.582 0.000 0.000 175.582 partial forces :FOR003: 3.ATOM 1.777 0.000 0.000 1.777 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.582 partial forces :FCA003: 3.ATOM 0.000 0.000 1.777 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.582000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.777000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE876:876. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.69349 *10**21 V / m**2 V20 TOT/SRF= 0.60058 -0.03370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34675 0.00000 0.00000 -0.34675 0.00000 0.00000 0.00000 -0.34675 0.00000 0.00000 -0.34675 0.00000 0.00000 0.00000 0.69349 0.00000 0.00000 0.69349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78542 *10**21 V / m**2 V20 TOT/SRF= -2.41225 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39271 0.00000 0.00000 1.39271 0.00000 0.00000 0.00000 1.39271 0.00000 0.00000 1.39271 0.00000 0.00000 0.00000 -2.78542 0.00000 0.00000 -2.78542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.82738 *10**21 V / m**2 V20 TOT/SRF= -1.58256 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91369 0.00000 0.00000 0.91369 0.00000 0.00000 0.00000 0.91369 0.00000 0.00000 0.91369 0.00000 0.00000 0.00000 -1.82738 0.00000 0.00000 -1.82738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.67967 *10**21 V / m**2 V20 TOT/SRF= 1.45464 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83984 0.00000 0.00000 -0.83984 0.00000 0.00000 0.00000 -0.83984 0.00000 0.00000 -0.83984 0.00000 0.00000 0.00000 1.67967 0.00000 0.00000 1.67967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.269 0.000 0.000 780.269 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.314 0.000 0.000 -142.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032738E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432650E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638278E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638278E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171080E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171080E-01 :DEN : DENSITY INTEGRALS = -11403.552448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45167 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45167 -0.76322 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834376 -3.4834376 -3.4787283 -3.4787283 -3.4728673 :EIG00006: -3.4718516 -2.0988096 -2.0987429 -2.0978917 -2.0978631 :EIG00011: -2.0977684 -2.0977684 -2.0977146 -2.0977146 -2.0965154 :EIG00016: -2.0965079 -2.0872646 -2.0826648 -1.3188033 -1.2844148 :EIG00021: -0.7669281 -0.7669281 -0.7627122 -0.7591864 -0.7591864 :EIG00026: -0.7488929 -0.4059715 -0.3169354 0.0156520 0.0182922 :EIG00031: 0.0182922 0.0391503 0.1086760 0.1086760 0.1356439 :EIG00036: 0.1762878 0.2075011 0.2075011 0.2525906 0.2775719 :EIG00041: 0.2775719 0.3561043 0.3928943 0.3951872 0.4224515 :EIG00046: 0.4224515 0.4390550 0.5192417 0.6256513 0.6256513 :EIG00051: 0.6771378 0.6781883 0.7129301 0.7233227 0.8581726 :EIG00056: 0.8863401 0.9141674 0.9264856 0.9315142 0.9534369 :EIG00061: 0.9534369 0.9553571 0.9752251 0.9752251 1.0668485 :EIG00066: 1.0668485 1.0900259 1.1743929 1.2648405 1.2648405 :EIG00071: 1.2708338 1.3248239 1.4001507 1.4472559 1.4522689 :EIG00076: 1.4522689 1.4640767 1.4640767 1.5429818 1.6150432 :EIG00081: 1.6231861 1.7366711 1.7366711 1.7552204 1.8074369 :EIG00086: 1.8136917 1.8136917 1.8223396 1.8753297 1.9959621 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200664 0.240863 2.00000000 :BAN00039: 39 0.215656 0.297550 2.00000000 :BAN00040: 40 0.234495 0.297550 2.00000000 :BAN00041: 41 0.267189 0.324622 2.00000000 :BAN00042: 42 0.298423 0.357786 2.00000000 :BAN00043: 43 0.305031 0.395185 2.00000000 :BAN00044: 44 0.305031 0.399723 2.00000000 :BAN00045: 45 0.357665 0.422629 1.93160086 :BAN00046: 46 0.358852 0.422629 1.90213180 :BAN00047: 47 0.379400 0.521437 0.08626044 :BAN00048: 48 0.379400 0.534169 0.08000690 :BAN00049: 49 0.464667 0.625651 0.00000000 :BAN00050: 50 0.464667 0.625651 0.00000000 :BAN00051: 51 0.662059 0.781384 0.00000000 :BAN00052: 52 0.678188 0.807572 0.00000000 :BAN00053: 53 0.712930 0.835238 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1229 4.3116 0.0000 1.3056 1.2684 1.1719 2.4437 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2148 6.1154 0.3395 0.0207 0.2569 :VZZ001: EFG INSIDE SPHERE 1 = 0.757098 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5999 0.2171 0.0566 0.3257 0.0100 0.3388 :VZZ002: EFG INSIDE SPHERE 2 = -2.751392 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538096 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.803346 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616328 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.151825665 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5910648972 = 26.2327617428 sum_i Sigma_oo(i)*n(i)/2= 82.288261126 *n/2= 82.2963241585 :EORB -0.691660414712 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378649761 Ry :2S 001: 2S -59.303128171 Ry :2PP001: 2P* -51.005323518 Ry :2P 001: 2P -50.087902140 Ry :3S 001: 3S -5.971794173 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.481 0.000 0.000 -604.481 :1S 002: 1S -860.201263061 Ry :2S 002: 2S -108.334356495 Ry :2PP002: 2P* -96.690814769 Ry :2P 002: 2P -94.003542836 Ry :3S 002: 3S -13.091676184 Ry :3PP002: 3P* -9.180647210 Ry :3P 002: 3P -8.811607609 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.053 0.000 0.000 144.053 :1S 003: 1S -1169.979367609 Ry :2S 003: 2S -157.590176134 Ry :2PP003: 2P* -143.328413358 Ry :2P 003: 2P -138.300405847 Ry :3S 003: 3S -23.588874874 Ry :3PP003: 3P* -18.410096469 Ry :3P 003: 3P -17.639328348 Ry :3DD003: 3D* -8.552501340 Ry :3D 003: 3D -8.418005496 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733415896 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947777 0.000000 14883.122029 14889.069806 :RTO002: 2 38.933444 0.000000 34991.547880 35030.481324 :RTO003: 3 135.808026 0.000000 59854.015045 59989.823071 :RTO004: 4 23.399013 0.000000 439.210895 462.609909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852179 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177067 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379336 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890176 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531949 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176897 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379375 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0000731 for atom 1 spin 1) 0.0000254 :BIG check (qbig,qrms,qtot) 0.244D-04 0.270D-04 0.254D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15017 DISTAN 0.0000179 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000187 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.1647 Expected 0.1538 Next 0.5167 All 0.1057 :INFO : Bounds 0.400D+00 0.200D+00 0.194D+00 0.194D+00 :DIRM : MEMORY 8/8 RESCALE 4.761 RED 0.165 PRED 0.154 NEXT 0.517 :INFO : DMIXM and Projections 0.194D+00 0.517D+00 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.638D-04 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.564D-03 |PRATT|= 0.164D-03 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.194 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890216 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379349 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726296 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.788 0.000 0.000 175.788 partial forces :FOR003: 3.ATOM 1.739 0.000 0.000 1.739 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.788 partial forces :FCA003: 3.ATOM 0.000 0.000 1.739 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.788000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.739000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE877:877. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.69418 *10**21 V / m**2 V20 TOT/SRF= 0.60118 -0.03370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34709 0.00000 0.00000 -0.34709 0.00000 0.00000 0.00000 -0.34709 0.00000 0.00000 -0.34709 0.00000 0.00000 0.00000 0.69418 0.00000 0.00000 0.69418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78328 *10**21 V / m**2 V20 TOT/SRF= -2.41040 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39164 0.00000 0.00000 1.39164 0.00000 0.00000 0.00000 1.39164 0.00000 0.00000 1.39164 0.00000 0.00000 0.00000 -2.78328 0.00000 0.00000 -2.78328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.82906 *10**21 V / m**2 V20 TOT/SRF= -1.58401 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91453 0.00000 0.00000 0.91453 0.00000 0.00000 0.00000 0.91453 0.00000 0.00000 0.91453 0.00000 0.00000 0.00000 -1.82906 0.00000 0.00000 -1.82906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.67995 *10**21 V / m**2 V20 TOT/SRF= 1.45488 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 1.67995 0.00000 0.00000 1.67995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.454 0.000 0.000 780.454 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.295 0.000 0.000 -142.295 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432747E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432747E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638323E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638323E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171093E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171093E-01 :DEN : DENSITY INTEGRALS = -11403.552998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45167 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45167 -0.76322 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834415 -3.4834415 -3.4787322 -3.4787322 -3.4728760 :EIG00006: -3.4718603 -2.0987993 -2.0987326 -2.0978814 -2.0978528 :EIG00011: -2.0977588 -2.0977588 -2.0977049 -2.0977049 -2.0965061 :EIG00016: -2.0964985 -2.0872667 -2.0826669 -1.3188063 -1.2844180 :EIG00021: -0.7669299 -0.7669299 -0.7627141 -0.7591883 -0.7591883 :EIG00026: -0.7488949 -0.4059707 -0.3169340 0.0156494 0.0182894 :EIG00031: 0.0182894 0.0391474 0.1086730 0.1086730 0.1356427 :EIG00036: 0.1762863 0.2074984 0.2074984 0.2525879 0.2775706 :EIG00041: 0.2775706 0.3560986 0.3928899 0.3951840 0.4224478 :EIG00046: 0.4224478 0.4390519 0.5192410 0.6256501 0.6256501 :EIG00051: 0.6771365 0.6781877 0.7129300 0.7233212 0.8581711 :EIG00056: 0.8863393 0.9141670 0.9264850 0.9315118 0.9534364 :EIG00061: 0.9534364 0.9553555 0.9752242 0.9752242 1.0668478 :EIG00066: 1.0668478 1.0900242 1.1743923 1.2648399 1.2648399 :EIG00071: 1.2708344 1.3248221 1.4001512 1.4472572 1.4522673 :EIG00076: 1.4522673 1.4640759 1.4640759 1.5429798 1.6150430 :EIG00081: 1.6231853 1.7366703 1.7366703 1.7552195 1.8074359 :EIG00086: 1.8136915 1.8136915 1.8223388 1.8753268 1.9959605 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200663 0.240863 2.00000000 :BAN00039: 39 0.215654 0.297548 2.00000000 :BAN00040: 40 0.234493 0.297548 2.00000000 :BAN00041: 41 0.267187 0.324618 2.00000000 :BAN00042: 42 0.298419 0.357780 2.00000000 :BAN00043: 43 0.305028 0.395182 2.00000000 :BAN00044: 44 0.305028 0.399719 2.00000000 :BAN00045: 45 0.357660 0.422625 1.93160624 :BAN00046: 46 0.358847 0.422625 1.90213478 :BAN00047: 47 0.379394 0.521436 0.08625895 :BAN00048: 48 0.379394 0.534168 0.08000004 :BAN00049: 49 0.464663 0.625650 0.00000000 :BAN00050: 50 0.464663 0.625650 0.00000000 :BAN00051: 51 0.662059 0.781382 0.00000000 :BAN00052: 52 0.678188 0.807571 0.00000000 :BAN00053: 53 0.712930 0.835237 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50289 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1912 0.0269 2.1227 4.3115 0.0000 1.3001 1.2719 1.1738 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1170 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.049517 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733298 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538046 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811422 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496624 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616525 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154863623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378630688 Ry :2S 001: 2S -59.303124940 Ry :2PP001: 2P* -51.005318432 Ry :2P 001: 2P -50.087897217 Ry :3S 001: 3S -5.971799943 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.616 0.000 0.000 -604.616 :1S 002: 1S -860.201236934 Ry :2S 002: 2S -108.334334072 Ry :2PP002: 2P* -96.690791547 Ry :2P 002: 2P -94.003519720 Ry :3S 002: 3S -13.091665730 Ry :3PP002: 3P* -9.180636836 Ry :3P 002: 3P -8.811597446 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.037 0.000 0.000 144.037 :1S 003: 1S -1169.979372038 Ry :2S 003: 2S -157.590180050 Ry :2PP003: 2P* -143.328417371 Ry :2P 003: 2P -138.300409844 Ry :3S 003: 3S -23.588877994 Ry :3PP003: 3P* -18.410099600 Ry :3P 003: 3P -17.639331465 Ry :3DD003: 3D* -8.552504479 Ry :3D 003: 3D -8.418008630 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733421376 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947242 0.000000 14883.121735 14889.068978 :RTO002: 2 38.930729 0.000000 34991.547533 35030.478262 :RTO003: 3 135.807639 0.000000 59854.015101 59989.822739 :RTO004: 4 23.398960 0.000000 439.210898 462.609858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1841436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378838 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890216 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379349 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006122 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000455 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000327 :DIS : CHARGE DISTANCE ( 0.0009655 for atom 1 spin 1) 0.0004140 :BIG check (qbig,qrms,qtot) 0.322D-03 0.405D-03 0.414D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15021 DISTAN 0.0002982 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004720 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 21.4172 Expected 0.5167 Next 0.0298 All 24.2431 :INFO : Bounds 0.968D-01 0.200D+00 0.336D+01 0.968D-01 :DIRM : MEMORY 8/8 RESCALE 4.647 RED 21.417 PRED 0.517 NEXT 0.030 :INFO : DMIXM and Projections 0.968D-01 0.298D-01 :DIRP : |BROYD|= 0.904D-04 |PRATT|= 0.518D-03 ANGLE= 92.6 DEGREES :DIRB : |BROYD|= 0.259D-03 |PRATT|= 0.198D-02 ANGLE= 94.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176891 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379359 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.838 0.000 0.000 175.838 partial forces :FOR003: 3.ATOM 1.742 0.000 0.000 1.742 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.838 partial forces :FCA003: 3.ATOM 0.000 0.000 1.742 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.838000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.742000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE878:878. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.69345 *10**21 V / m**2 V20 TOT/SRF= 0.60055 -0.03370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34673 0.00000 0.00000 -0.34673 0.00000 0.00000 0.00000 -0.34673 0.00000 0.00000 -0.34673 0.00000 0.00000 0.00000 0.69345 0.00000 0.00000 0.69345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78427 *10**21 V / m**2 V20 TOT/SRF= -2.41125 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39214 0.00000 0.00000 1.39214 0.00000 0.00000 0.00000 1.39214 0.00000 0.00000 1.39214 0.00000 0.00000 0.00000 -2.78427 0.00000 0.00000 -2.78427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.82829 *10**21 V / m**2 V20 TOT/SRF= -1.58335 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91415 0.00000 0.00000 0.91415 0.00000 0.00000 0.00000 0.91415 0.00000 0.00000 0.91415 0.00000 0.00000 0.00000 -1.82829 0.00000 0.00000 -1.82829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.67982 *10**21 V / m**2 V20 TOT/SRF= 1.45477 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83991 0.00000 0.00000 -0.83991 0.00000 0.00000 0.00000 -0.83991 0.00000 0.00000 -0.83991 0.00000 0.00000 0.00000 1.67982 0.00000 0.00000 1.67982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.355 0.000 0.000 780.355 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.311 0.000 0.000 -142.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432670E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638301E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638301E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :DEN : DENSITY INTEGRALS = -11403.552736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45168 -0.76322 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834405 -3.4834405 -3.4787312 -3.4787312 -3.4728705 :EIG00006: -3.4718547 -2.0988036 -2.0987370 -2.0978857 -2.0978572 :EIG00011: -2.0977629 -2.0977629 -2.0977091 -2.0977091 -2.0965101 :EIG00016: -2.0965025 -2.0872660 -2.0826661 -1.3188057 -1.2844173 :EIG00021: -0.7669293 -0.7669293 -0.7627134 -0.7591877 -0.7591877 :EIG00026: -0.7488941 -0.4059710 -0.3169346 0.0156499 0.0182900 :EIG00031: 0.0182900 0.0391480 0.1086736 0.1086736 0.1356434 :EIG00036: 0.1762866 0.2075001 0.2075001 0.2525884 0.2775715 :EIG00041: 0.2775715 0.3561022 0.3928926 0.3951846 0.4224499 :EIG00046: 0.4224499 0.4390524 0.5192412 0.6256509 0.6256509 :EIG00051: 0.6771374 0.6781880 0.7129303 0.7233217 0.8581717 :EIG00056: 0.8863395 0.9141670 0.9264852 0.9315132 0.9534365 :EIG00061: 0.9534365 0.9553561 0.9752246 0.9752246 1.0668480 :EIG00066: 1.0668480 1.0900253 1.1743924 1.2648400 1.2648400 :EIG00071: 1.2708341 1.3248228 1.4001510 1.4472568 1.4522681 :EIG00076: 1.4522681 1.4640761 1.4640761 1.5429810 1.6150432 :EIG00081: 1.6231857 1.7366707 1.7366707 1.7552196 1.8074363 :EIG00086: 1.8136915 1.8136915 1.8223393 1.8753285 1.9959611 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200663 0.240863 2.00000000 :BAN00039: 39 0.215655 0.297549 2.00000000 :BAN00040: 40 0.234494 0.297549 2.00000000 :BAN00041: 41 0.267188 0.324620 2.00000000 :BAN00042: 42 0.298421 0.357784 2.00000000 :BAN00043: 43 0.305030 0.395183 2.00000000 :BAN00044: 44 0.305030 0.399721 2.00000000 :BAN00045: 45 0.357663 0.422627 1.93160284 :BAN00046: 46 0.358850 0.422627 1.90213274 :BAN00047: 47 0.379397 0.521436 0.08626038 :BAN00048: 48 0.379397 0.534168 0.08000403 :BAN00049: 49 0.464665 0.625651 0.00000000 :BAN00050: 50 0.464665 0.625651 0.00000000 :BAN00051: 51 0.662059 0.781383 0.00000000 :BAN00052: 52 0.678188 0.807572 0.00000000 :BAN00053: 53 0.712930 0.835238 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50289 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1911 0.0270 2.1227 4.3115 0.0000 1.3001 1.2719 1.1738 2.4453 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1169 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.050958 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733331 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811377 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496624 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616519 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154865837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378640359 Ry :2S 001: 2S -59.303126857 Ry :2PP001: 2P* -51.005321261 Ry :2P 001: 2P -50.087899966 Ry :3S 001: 3S -5.971797315 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.545 0.000 0.000 -604.545 :1S 002: 1S -860.201247394 Ry :2S 002: 2S -108.334343220 Ry :2PP002: 2P* -96.690800990 Ry :2P 002: 2P -94.003529124 Ry :3S 002: 3S -13.091670179 Ry :3PP002: 3P* -9.180641251 Ry :3P 002: 3P -8.811601776 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.053 0.000 0.000 144.053 :1S 003: 1S -1169.979370258 Ry :2S 003: 2S -157.590178524 Ry :2PP003: 2P* -143.328415794 Ry :2P 003: 2P -138.300408276 Ry :3S 003: 3S -23.588876900 Ry :3PP003: 3P* -18.410098499 Ry :3P 003: 3P -17.639330371 Ry :3DD003: 3D* -8.552503369 Ry :3D 003: 3D -8.418007522 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733420225 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947228 0.000000 14883.121880 14889.069108 :RTO002: 2 38.930762 0.000000 34991.547667 35030.478429 :RTO003: 3 135.807632 0.000000 59854.015074 59989.822707 :RTO004: 4 23.398958 0.000000 439.210898 462.609856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1841649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170294 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378845 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176891 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379359 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009570 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000332 :DIS : CHARGE DISTANCE ( 0.0009570 for atom 1 spin 1) 0.0004104 :BIG check (qbig,qrms,qtot) 0.319D-03 0.401D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15019 DISTAN 0.0002981 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004722 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.0000 Expected 0.0298 Next 0.0119 All 1.0003 :INFO : Bounds 0.967D-01 0.200D+00 0.839D+01 0.967D-01 :DIRM : MEMORY 8/8 RESCALE 4.536 RED 1.000 PRED 0.030 NEXT 0.012 :INFO : DMIXM and Projections 0.967D-01 0.119D-01 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.506D-03 ANGLE= 57.0 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.198D-02 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176928 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379353 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723967 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.810 0.000 0.000 175.810 partial forces :FOR003: 3.ATOM 1.742 0.000 0.000 1.742 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.810 partial forces :FCA003: 3.ATOM 0.000 0.000 1.742 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.810000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.742000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE879:879. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.69850 *10**21 V / m**2 V20 TOT/SRF= 0.60492 -0.03367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34925 0.00000 0.00000 -0.34925 0.00000 0.00000 0.00000 -0.34925 0.00000 0.00000 -0.34925 0.00000 0.00000 0.00000 0.69850 0.00000 0.00000 0.69850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78273 *10**21 V / m**2 V20 TOT/SRF= -2.40992 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39137 0.00000 0.00000 1.39137 0.00000 0.00000 0.00000 1.39137 0.00000 0.00000 1.39137 0.00000 0.00000 0.00000 -2.78273 0.00000 0.00000 -2.78273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.82940 *10**21 V / m**2 V20 TOT/SRF= -1.58431 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91470 0.00000 0.00000 0.91470 0.00000 0.00000 0.00000 0.91470 0.00000 0.00000 0.91470 0.00000 0.00000 0.00000 -1.82940 0.00000 0.00000 -1.82940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.67997 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67997 0.00000 0.00000 1.67997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.552 0.000 0.000 780.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.167 0.000 0.000 -142.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032020E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638330E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638330E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171093E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171093E-01 :DEN : DENSITY INTEGRALS = -11403.553641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834266 -3.4834266 -3.4787172 -3.4787172 -3.4728786 :EIG00006: -3.4718628 -2.0987963 -2.0987296 -2.0978784 -2.0978498 :EIG00011: -2.0977554 -2.0977554 -2.0977016 -2.0977016 -2.0965026 :EIG00016: -2.0964951 -2.0872679 -2.0826681 -1.3188067 -1.2844183 :EIG00021: -0.7669313 -0.7669313 -0.7627154 -0.7591897 -0.7591897 :EIG00026: -0.7488961 -0.4059679 -0.3169317 0.0156494 0.0182889 :EIG00031: 0.0182889 0.0391469 0.1086727 0.1086727 0.1356454 :EIG00036: 0.1762943 0.2075013 0.2075013 0.2526016 0.2775737 :EIG00041: 0.2775737 0.3560980 0.3928900 0.3951996 0.4224516 :EIG00046: 0.4224516 0.4390677 0.5192435 0.6256523 0.6256523 :EIG00051: 0.6771353 0.6781881 0.7129279 0.7233278 0.8581705 :EIG00056: 0.8863380 0.9141670 0.9264837 0.9315122 0.9534381 :EIG00061: 0.9534381 0.9553550 0.9752236 0.9752236 1.0668482 :EIG00066: 1.0668482 1.0900224 1.1743934 1.2648409 1.2648409 :EIG00071: 1.2708362 1.3248216 1.4001543 1.4472577 1.4522689 :EIG00076: 1.4522689 1.4640763 1.4640763 1.5429817 1.6150430 :EIG00081: 1.6231852 1.7366702 1.7366702 1.7552208 1.8074356 :EIG00086: 1.8136927 1.8136927 1.8223374 1.8753255 1.9959611 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200669 0.240867 2.00000000 :BAN00039: 39 0.215658 0.297552 2.00000000 :BAN00040: 40 0.234498 0.297552 2.00000000 :BAN00041: 41 0.267192 0.324628 2.00000000 :BAN00042: 42 0.298425 0.357780 2.00000000 :BAN00043: 43 0.305032 0.395198 2.00000000 :BAN00044: 44 0.305032 0.399719 2.00000000 :BAN00045: 45 0.357663 0.422629 1.93160879 :BAN00046: 46 0.358851 0.422629 1.90213694 :BAN00047: 47 0.379398 0.521439 0.08626049 :BAN00048: 48 0.379398 0.534172 0.07999377 :BAN00049: 49 0.464672 0.625652 0.00000000 :BAN00050: 50 0.464672 0.625652 0.00000000 :BAN00051: 51 0.662057 0.781383 0.00000000 :BAN00052: 52 0.678188 0.807572 0.00000000 :BAN00053: 53 0.712928 0.835239 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055349 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1911 0.0269 2.1227 4.3115 0.0000 1.3001 1.2718 1.1738 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1169 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.044301 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733382 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538050 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811439 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496624 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616514 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154582064 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378612068 Ry :2S 001: 2S -59.303110246 Ry :2PP001: 2P* -51.005303208 Ry :2P 001: 2P -50.087882041 Ry :3S 001: 3S -5.971790583 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.684 0.000 0.000 -604.684 :1S 002: 1S -860.201236961 Ry :2S 002: 2S -108.334332490 Ry :2PP002: 2P* -96.690790224 Ry :2P 002: 2P -94.003518363 Ry :3S 002: 3S -13.091662437 Ry :3PP002: 3P* -9.180633563 Ry :3P 002: 3P -8.811594161 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.916 0.000 0.000 143.916 :1S 003: 1S -1169.979373948 Ry :2S 003: 2S -157.590181663 Ry :2PP003: 2P* -143.328419059 Ry :2P 003: 2P -138.300411520 Ry :3S 003: 3S -23.588878752 Ry :3PP003: 3P* -18.410100376 Ry :3P 003: 3P -17.639332230 Ry :3DD003: 3D* -8.552505309 Ry :3D 003: 3D -8.418009455 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733419968 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947231 0.000000 14883.121595 14889.068826 :RTO002: 2 38.930672 0.000000 34991.547597 35030.478269 :RTO003: 3 135.807649 0.000000 59854.015127 59989.822776 :RTO004: 4 23.398953 0.000000 439.210896 462.609849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170292 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378871 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176928 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379353 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000418 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000349 :DIS : CHARGE DISTANCE ( 0.0009452 for atom 1 spin 1) 0.0004072 :BIG check (qbig,qrms,qtot) 0.315D-03 0.398D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0002919 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004584 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.9749 Expected 0.0119 Next 0.0124 All 0.9713 :INFO : Bounds 0.996D-01 0.200D+00 0.806D+01 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.432 RED 0.975 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.996D-01 0.124D-01 :DIRP : |BROYD|= 0.681D-05 |PRATT|= 0.498D-03 ANGLE= 120.2 DEGREES :DIRB : |BROYD|= 0.231D-04 |PRATT|= 0.198D-02 ANGLE= 138.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176927 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379353 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.868 0.000 0.000 175.868 partial forces :FOR003: 3.ATOM 1.749 0.000 0.000 1.749 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.868 partial forces :FCA003: 3.ATOM 0.000 0.000 1.749 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.868000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.749000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE880:880. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.69816 *10**21 V / m**2 V20 TOT/SRF= 0.60463 -0.03368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34908 0.00000 0.00000 -0.34908 0.00000 0.00000 0.00000 -0.34908 0.00000 0.00000 -0.34908 0.00000 0.00000 0.00000 0.69816 0.00000 0.00000 0.69816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78274 *10**21 V / m**2 V20 TOT/SRF= -2.40993 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39137 0.00000 0.00000 1.39137 0.00000 0.00000 0.00000 1.39137 0.00000 0.00000 1.39137 0.00000 0.00000 0.00000 -2.78274 0.00000 0.00000 -2.78274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.82938 *10**21 V / m**2 V20 TOT/SRF= -1.58429 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91469 0.00000 0.00000 0.91469 0.00000 0.00000 0.00000 0.91469 0.00000 0.00000 0.91469 0.00000 0.00000 0.00000 -1.82938 0.00000 0.00000 -1.82938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.67997 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67997 0.00000 0.00000 1.67997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.541 0.000 0.000 780.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.180 0.000 0.000 -142.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032017E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032017E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638329E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638329E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171093E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171093E-01 :DEN : DENSITY INTEGRALS = -11403.553650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834273 -3.4834273 -3.4787180 -3.4787180 -3.4728779 :EIG00006: -3.4718622 -2.0987959 -2.0987292 -2.0978780 -2.0978495 :EIG00011: -2.0977551 -2.0977551 -2.0977012 -2.0977012 -2.0965023 :EIG00016: -2.0964948 -2.0872679 -2.0826681 -1.3188069 -1.2844185 :EIG00021: -0.7669313 -0.7669313 -0.7627154 -0.7591896 -0.7591896 :EIG00026: -0.7488961 -0.4059679 -0.3169317 0.0156492 0.0182887 :EIG00031: 0.0182887 0.0391466 0.1086724 0.1086724 0.1356453 :EIG00036: 0.1762938 0.2075013 0.2075013 0.2526008 0.2775737 :EIG00041: 0.2775737 0.3560984 0.3928902 0.3951988 0.4224516 :EIG00046: 0.4224516 0.4390668 0.5192434 0.6256524 0.6256524 :EIG00051: 0.6771354 0.6781881 0.7129280 0.7233274 0.8581705 :EIG00056: 0.8863380 0.9141669 0.9264837 0.9315123 0.9534380 :EIG00061: 0.9534380 0.9553550 0.9752236 0.9752236 1.0668481 :EIG00066: 1.0668481 1.0900225 1.1743933 1.2648408 1.2648408 :EIG00071: 1.2708361 1.3248216 1.4001542 1.4472578 1.4522688 :EIG00076: 1.4522688 1.4640763 1.4640763 1.5429816 1.6150430 :EIG00081: 1.6231852 1.7366702 1.7366702 1.7552207 1.8074356 :EIG00086: 1.8136926 1.8136926 1.8223375 1.8753256 1.9959610 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200668 0.240867 2.00000000 :BAN00039: 39 0.215658 0.297552 2.00000000 :BAN00040: 40 0.234498 0.297552 2.00000000 :BAN00041: 41 0.267191 0.324628 2.00000000 :BAN00042: 42 0.298425 0.357780 2.00000000 :BAN00043: 43 0.305031 0.395197 2.00000000 :BAN00044: 44 0.305031 0.399719 2.00000000 :BAN00045: 45 0.357663 0.422629 1.93160839 :BAN00046: 46 0.358851 0.422629 1.90213666 :BAN00047: 47 0.379398 0.521439 0.08626054 :BAN00048: 48 0.379398 0.534172 0.07999441 :BAN00049: 49 0.464672 0.625652 0.00000000 :BAN00050: 50 0.464672 0.625652 0.00000000 :BAN00051: 51 0.662057 0.781383 0.00000000 :BAN00052: 52 0.678188 0.807572 0.00000000 :BAN00053: 53 0.712928 0.835239 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1911 0.0269 2.1227 4.3115 0.0000 1.3001 1.2718 1.1738 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1169 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.044733 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733393 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538050 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811438 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496624 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616513 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154586173 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378612859 Ry :2S 001: 2S -59.303110778 Ry :2PP001: 2P* -51.005303774 Ry :2P 001: 2P -50.087882603 Ry :3S 001: 3S -5.971790882 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.677 0.000 0.000 -604.677 :1S 002: 1S -860.201235394 Ry :2S 002: 2S -108.334331313 Ry :2PP002: 2P* -96.690788976 Ry :2P 002: 2P -94.003517124 Ry :3S 002: 3S -13.091662055 Ry :3PP002: 3P* -9.180633185 Ry :3P 002: 3P -8.811593795 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.928 0.000 0.000 143.928 :1S 003: 1S -1169.979373962 Ry :2S 003: 2S -157.590181690 Ry :2PP003: 2P* -143.328419081 Ry :2P 003: 2P -138.300411543 Ry :3S 003: 3S -23.588878842 Ry :3PP003: 3P* -18.410100464 Ry :3P 003: 3P -17.639332318 Ry :3DD003: 3D* -8.552505391 Ry :3D 003: 3D -8.418009538 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733420579 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947232 0.000000 14883.121600 14889.068832 :RTO002: 2 38.930673 0.000000 34991.547569 35030.478242 :RTO003: 3 135.807651 0.000000 59854.015126 59989.822776 :RTO004: 4 23.398955 0.000000 439.210896 462.609851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842046 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170288 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378870 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176927 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379353 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006067 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0009459 for atom 1 spin 1) 0.0004073 :BIG check (qbig,qrms,qtot) 0.315D-03 0.398D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0002922 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004591 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 1.0014 Expected 0.0124 Next 0.0078 All 1.0016 :INFO : Bounds 0.994D-01 0.200D+00 0.128D+02 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 4.335 RED 1.001 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.994D-01 0.779D-02 :DIRP : |BROYD|= 0.526D-04 |PRATT|= 0.487D-03 ANGLE= 68.3 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.197D-02 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1889970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176889 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379354 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.864 0.000 0.000 175.864 partial forces :FOR003: 3.ATOM 1.748 0.000 0.000 1.748 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.864 partial forces :FCA003: 3.ATOM 0.000 0.000 1.748 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.864000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.748000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE881:881. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.69833 *10**21 V / m**2 V20 TOT/SRF= 0.60477 -0.03367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34917 0.00000 0.00000 -0.34917 0.00000 0.00000 0.00000 -0.34917 0.00000 0.00000 -0.34917 0.00000 0.00000 0.00000 0.69833 0.00000 0.00000 0.69833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78222 *10**21 V / m**2 V20 TOT/SRF= -2.40948 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39111 0.00000 0.00000 1.39111 0.00000 0.00000 0.00000 1.39111 0.00000 0.00000 1.39111 0.00000 0.00000 0.00000 -2.78222 0.00000 0.00000 -2.78222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.82982 *10**21 V / m**2 V20 TOT/SRF= -1.58467 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91491 0.00000 0.00000 0.91491 0.00000 0.00000 0.00000 0.91491 0.00000 0.00000 0.91491 0.00000 0.00000 0.00000 -1.82982 0.00000 0.00000 -1.82982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68005 *10**21 V / m**2 V20 TOT/SRF= 1.45496 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68005 0.00000 0.00000 1.68005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.490 0.000 0.000 780.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.188 0.000 0.000 -142.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638343E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638343E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :DEN : DENSITY INTEGRALS = -11403.553263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45166 -0.76322 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834255 -3.4834255 -3.4787162 -3.4787162 -3.4728806 :EIG00006: -3.4718649 -2.0987994 -2.0987327 -2.0978815 -2.0978530 :EIG00011: -2.0977587 -2.0977587 -2.0977049 -2.0977049 -2.0965060 :EIG00016: -2.0964985 -2.0872687 -2.0826688 -1.3188081 -1.2844197 :EIG00021: -0.7669321 -0.7669321 -0.7627159 -0.7591905 -0.7591905 :EIG00026: -0.7488966 -0.4059675 -0.3169321 0.0156481 0.0182876 :EIG00031: 0.0182876 0.0391454 0.1086713 0.1086713 0.1356452 :EIG00036: 0.1762954 0.2075015 0.2075015 0.2526037 0.2775740 :EIG00041: 0.2775740 0.3560973 0.3928889 0.3952015 0.4224518 :EIG00046: 0.4224518 0.4390695 0.5192430 0.6256516 0.6256516 :EIG00051: 0.6771346 0.6781877 0.7129272 0.7233285 0.8581698 :EIG00056: 0.8863370 0.9141657 0.9264828 0.9315124 0.9534383 :EIG00061: 0.9534383 0.9553542 0.9752234 0.9752234 1.0668476 :EIG00066: 1.0668476 1.0900219 1.1743934 1.2648404 1.2648404 :EIG00071: 1.2708357 1.3248205 1.4001548 1.4472582 1.4522694 :EIG00076: 1.4522694 1.4640755 1.4640755 1.5429823 1.6150429 :EIG00081: 1.6231853 1.7366701 1.7366701 1.7552206 1.8074351 :EIG00086: 1.8136923 1.8136923 1.8223368 1.8753249 1.9959601 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200669 0.240867 2.00000000 :BAN00039: 39 0.215658 0.297553 2.00000000 :BAN00040: 40 0.234498 0.297553 2.00000000 :BAN00041: 41 0.267192 0.324630 2.00000000 :BAN00042: 42 0.298426 0.357779 2.00000000 :BAN00043: 43 0.305031 0.395200 2.00000000 :BAN00044: 44 0.305031 0.399718 2.00000000 :BAN00045: 45 0.357662 0.422629 1.93160917 :BAN00046: 46 0.358850 0.422629 1.90213687 :BAN00047: 47 0.379398 0.521439 0.08626100 :BAN00048: 48 0.379398 0.534172 0.07999296 :BAN00049: 49 0.464673 0.625652 0.00000000 :BAN00050: 50 0.464673 0.625652 0.00000000 :BAN00051: 51 0.662056 0.781383 0.00000000 :BAN00052: 52 0.678188 0.807571 0.00000000 :BAN00053: 53 0.712927 0.835239 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1911 0.0269 2.1227 4.3115 0.0000 1.3001 1.2718 1.1738 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1169 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.043349 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817843 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733484 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538050 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811500 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616514 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154670227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378618097 Ry :2S 001: 2S -59.303115101 Ry :2PP001: 2P* -51.005308312 Ry :2P 001: 2P -50.087887120 Ry :3S 001: 3S -5.971790770 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.652 0.000 0.000 -604.652 :1S 002: 1S -860.201242137 Ry :2S 002: 2S -108.334337117 Ry :2PP002: 2P* -96.690794939 Ry :2P 002: 2P -94.003523066 Ry :3S 002: 3S -13.091665892 Ry :3PP002: 3P* -9.180636990 Ry :3P 002: 3P -8.811597557 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.935 0.000 0.000 143.935 :1S 003: 1S -1169.979374234 Ry :2S 003: 2S -157.590182011 Ry :2PP003: 2P* -143.328419396 Ry :2P 003: 2P -138.300411859 Ry :3S 003: 3S -23.588879277 Ry :3PP003: 3P* -18.410100900 Ry :3P 003: 3P -17.639332759 Ry :3DD003: 3D* -8.552505829 Ry :3D 003: 3D -8.418009977 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733421820 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947213 0.000000 14883.121696 14889.068909 :RTO002: 2 38.930710 0.000000 34991.547687 35030.478397 :RTO003: 3 135.807651 0.000000 59854.015122 59989.822773 :RTO004: 4 23.398955 0.000000 439.210896 462.609852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1889970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176889 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379354 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006004 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000419 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000343 :DIS : CHARGE DISTANCE ( 0.0009328 for atom 1 spin 1) 0.0004024 :BIG check (qbig,qrms,qtot) 0.311D-03 0.393D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15025 DISTAN 0.0002900 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004561 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9930 Expected 0.0078 Next 0.0087 All 0.9933 :INFO : Bounds 0.100D+00 0.200D+00 0.115D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.244 RED 0.993 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.100D+00 0.866D-02 :DIRP : |BROYD|= 0.248D-04 |PRATT|= 0.476D-03 ANGLE= 50.3 DEGREES :DIRB : |BROYD|= 0.784D-04 |PRATT|= 0.197D-02 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1889937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379356 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.838 0.000 0.000 175.838 partial forces :FOR003: 3.ATOM 1.747 0.000 0.000 1.747 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.838 partial forces :FCA003: 3.ATOM 0.000 0.000 1.747 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.838000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.747000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE882:882. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.69857 *10**21 V / m**2 V20 TOT/SRF= 0.60498 -0.03367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34928 0.00000 0.00000 -0.34928 0.00000 0.00000 0.00000 -0.34928 0.00000 0.00000 -0.34928 0.00000 0.00000 0.00000 0.69857 0.00000 0.00000 0.69857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78195 *10**21 V / m**2 V20 TOT/SRF= -2.40924 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39098 0.00000 0.00000 1.39098 0.00000 0.00000 0.00000 1.39098 0.00000 0.00000 1.39098 0.00000 0.00000 0.00000 -2.78195 0.00000 0.00000 -2.78195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.82999 *10**21 V / m**2 V20 TOT/SRF= -1.58482 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91500 0.00000 0.00000 0.91500 0.00000 0.00000 0.00000 0.91500 0.00000 0.00000 0.91500 0.00000 0.00000 0.00000 -1.82999 0.00000 0.00000 -1.82999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68008 *10**21 V / m**2 V20 TOT/SRF= 1.45499 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68008 0.00000 0.00000 1.68008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.469 0.000 0.000 780.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.199 0.000 0.000 -142.199 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031917E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433237E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638346E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638346E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171096E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171096E-01 :DEN : DENSITY INTEGRALS = -11403.553218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45165 -0.76322 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834238 -3.4834238 -3.4787145 -3.4787145 -3.4728815 :EIG00006: -3.4718658 -2.0987998 -2.0987331 -2.0978819 -2.0978534 :EIG00011: -2.0977592 -2.0977592 -2.0977053 -2.0977053 -2.0965065 :EIG00016: -2.0964990 -2.0872690 -2.0826691 -1.3188087 -1.2844203 :EIG00021: -0.7669325 -0.7669325 -0.7627162 -0.7591909 -0.7591909 :EIG00026: -0.7488969 -0.4059672 -0.3169321 0.0156476 0.0182870 :EIG00031: 0.0182870 0.0391448 0.1086707 0.1086707 0.1356454 :EIG00036: 0.1762964 0.2075018 0.2075018 0.2526057 0.2775744 :EIG00041: 0.2775744 0.3560970 0.3928885 0.3952035 0.4224523 :EIG00046: 0.4224523 0.4390715 0.5192430 0.6256515 0.6256515 :EIG00051: 0.6771342 0.6781876 0.7129268 0.7233294 0.8581695 :EIG00056: 0.8863366 0.9141653 0.9264823 0.9315125 0.9534386 :EIG00061: 0.9534386 0.9553538 0.9752233 0.9752233 1.0668474 :EIG00066: 1.0668474 1.0900216 1.1743935 1.2648403 1.2648403 :EIG00071: 1.2708356 1.3248201 1.4001552 1.4472583 1.4522697 :EIG00076: 1.4522697 1.4640753 1.4640753 1.5429827 1.6150429 :EIG00081: 1.6231853 1.7366701 1.7366701 1.7552207 1.8074349 :EIG00086: 1.8136922 1.8136922 1.8223364 1.8753246 1.9959598 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200670 0.240868 2.00000000 :BAN00039: 39 0.215658 0.297554 2.00000000 :BAN00040: 40 0.234499 0.297554 2.00000000 :BAN00041: 41 0.267193 0.324631 2.00000000 :BAN00042: 42 0.298426 0.357779 2.00000000 :BAN00043: 43 0.305031 0.395202 2.00000000 :BAN00044: 44 0.305031 0.399717 2.00000000 :BAN00045: 45 0.357662 0.422630 1.93160946 :BAN00046: 46 0.358851 0.422630 1.90213697 :BAN00047: 47 0.379399 0.521439 0.08626125 :BAN00048: 48 0.379399 0.534172 0.07999232 :BAN00049: 49 0.464674 0.625651 0.00000000 :BAN00050: 50 0.464674 0.625651 0.00000000 :BAN00051: 51 0.662055 0.781383 0.00000000 :BAN00052: 52 0.678188 0.807571 0.00000000 :BAN00053: 53 0.712927 0.835239 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1911 0.0269 2.1227 4.3115 0.0000 1.3001 1.2718 1.1738 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1169 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.042594 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733545 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538050 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811528 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616513 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154668224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378619451 Ry :2S 001: 2S -59.303115920 Ry :2PP001: 2P* -51.005309232 Ry :2P 001: 2P -50.087888031 Ry :3S 001: 3S -5.971789972 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.640 0.000 0.000 -604.640 :1S 002: 1S -860.201242282 Ry :2S 002: 2S -108.334337309 Ry :2PP002: 2P* -96.690795113 Ry :2P 002: 2P -94.003523242 Ry :3S 002: 3S -13.091666357 Ry :3PP002: 3P* -9.180637451 Ry :3P 002: 3P -8.811598020 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.944 0.000 0.000 143.944 :1S 003: 1S -1169.979374487 Ry :2S 003: 2S -157.590182263 Ry :2PP003: 2P* -143.328419648 Ry :2P 003: 2P -138.300412111 Ry :3S 003: 3S -23.588879553 Ry :3PP003: 3P* -18.410101176 Ry :3P 003: 3P -17.639333036 Ry :3DD003: 3D* -8.552506105 Ry :3D 003: 3D -8.418010253 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422668 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947205 0.000000 14883.121727 14889.068931 :RTO002: 2 38.930717 0.000000 34991.547691 35030.478408 :RTO003: 3 135.807654 0.000000 59854.015122 59989.822776 :RTO004: 4 23.398956 0.000000 439.210897 462.609853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170365 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378876 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966251 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1889937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379356 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005971 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000418 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000340 :DIS : CHARGE DISTANCE ( 0.0009262 for atom 1 spin 1) 0.0003998 :BIG check (qbig,qrms,qtot) 0.309D-03 0.390D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15026 DISTAN 0.0002886 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004537 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.9948 Expected 0.0087 Next 0.0064 All 0.9947 :INFO : Bounds 0.101D+00 0.200D+00 0.157D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.159 RED 0.995 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.101D+00 0.639D-02 :DIRP : |BROYD|= 0.770D-04 |PRATT|= 0.467D-03 ANGLE= 136.4 DEGREES :DIRB : |BROYD|= 0.289D-03 |PRATT|= 0.197D-02 ANGLE= 146.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532051 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379350 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723961 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.829 0.000 0.000 175.829 partial forces :FOR003: 3.ATOM 1.745 0.000 0.000 1.745 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.829 partial forces :FCA003: 3.ATOM 0.000 0.000 1.745 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.829000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.745000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE883:883. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.69711 *10**21 V / m**2 V20 TOT/SRF= 0.60371 -0.03368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34855 0.00000 0.00000 -0.34855 0.00000 0.00000 0.00000 -0.34855 0.00000 0.00000 -0.34855 0.00000 0.00000 0.00000 0.69711 0.00000 0.00000 0.69711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78255 *10**21 V / m**2 V20 TOT/SRF= -2.40976 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39128 0.00000 0.00000 1.39128 0.00000 0.00000 0.00000 1.39128 0.00000 0.00000 1.39128 0.00000 0.00000 0.00000 -2.78255 0.00000 0.00000 -2.78255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.82960 *10**21 V / m**2 V20 TOT/SRF= -1.58448 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91480 0.00000 0.00000 0.91480 0.00000 0.00000 0.00000 0.91480 0.00000 0.00000 0.91480 0.00000 0.00000 0.00000 -1.82960 0.00000 0.00000 -1.82960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68001 *10**21 V / m**2 V20 TOT/SRF= 1.45494 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 1.68001 0.00000 0.00000 1.68001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.504 0.000 0.000 780.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.181 0.000 0.000 -142.181 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031722E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031722E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638342E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638342E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :DEN : DENSITY INTEGRALS = -11403.553245 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834301 -3.4834301 -3.4787208 -3.4787208 -3.4728779 :EIG00006: -3.4718621 -2.0987990 -2.0987324 -2.0978811 -2.0978526 :EIG00011: -2.0977583 -2.0977583 -2.0977045 -2.0977045 -2.0965056 :EIG00016: -2.0964981 -2.0872684 -2.0826685 -1.3188081 -1.2844197 :EIG00021: -0.7669318 -0.7669318 -0.7627157 -0.7591901 -0.7591901 :EIG00026: -0.7488964 -0.4059681 -0.3169322 0.0156481 0.0182876 :EIG00031: 0.0182876 0.0391455 0.1086712 0.1086712 0.1356450 :EIG00036: 0.1762927 0.2075011 0.2075011 0.2525989 0.2775735 :EIG00041: 0.2775735 0.3560986 0.3928901 0.3951962 0.4224511 :EIG00046: 0.4224511 0.4390642 0.5192426 0.6256517 0.6256517 :EIG00051: 0.6771354 0.6781878 0.7129283 0.7233265 0.8581701 :EIG00056: 0.8863375 0.9141662 0.9264833 0.9315123 0.9534378 :EIG00061: 0.9534378 0.9553545 0.9752235 0.9752235 1.0668477 :EIG00066: 1.0668477 1.0900227 1.1743930 1.2648403 1.2648403 :EIG00071: 1.2708357 1.3248209 1.4001539 1.4472581 1.4522688 :EIG00076: 1.4522688 1.4640756 1.4640756 1.5429818 1.6150431 :EIG00081: 1.6231852 1.7366702 1.7366702 1.7552201 1.8074353 :EIG00086: 1.8136922 1.8136922 1.8223375 1.8753256 1.9959602 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200668 0.240866 2.00000000 :BAN00039: 39 0.215657 0.297552 2.00000000 :BAN00040: 40 0.234497 0.297552 2.00000000 :BAN00041: 41 0.267191 0.324626 2.00000000 :BAN00042: 42 0.298424 0.357781 2.00000000 :BAN00043: 43 0.305031 0.395194 2.00000000 :BAN00044: 44 0.305031 0.399719 2.00000000 :BAN00045: 45 0.357662 0.422629 1.93160778 :BAN00046: 46 0.358850 0.422629 1.90213599 :BAN00047: 47 0.379398 0.521438 0.08626080 :BAN00048: 48 0.379398 0.534171 0.07999543 :BAN00049: 49 0.464670 0.625652 0.00000000 :BAN00050: 50 0.464670 0.625652 0.00000000 :BAN00051: 51 0.662057 0.781383 0.00000000 :BAN00052: 52 0.678188 0.807572 0.00000000 :BAN00053: 53 0.712928 0.835238 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50289 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1911 0.0269 2.1227 4.3115 0.0000 1.3001 1.2718 1.1738 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1169 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.045558 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817838 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733391 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538049 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811470 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616511 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154715269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378617097 Ry :2S 001: 2S -59.303115229 Ry :2PP001: 2P* -51.005308267 Ry :2P 001: 2P -50.087887091 Ry :3S 001: 3S -5.971792921 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.660 0.000 0.000 -604.660 :1S 002: 1S -860.201241517 Ry :2S 002: 2S -108.334336652 Ry :2PP002: 2P* -96.690794455 Ry :2P 002: 2P -94.003522584 Ry :3S 002: 3S -13.091665482 Ry :3PP002: 3P* -9.180636582 Ry :3P 002: 3P -8.811597151 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.932 0.000 0.000 143.932 :1S 003: 1S -1169.979373887 Ry :2S 003: 2S -157.590181712 Ry :2PP003: 2P* -143.328419086 Ry :2P 003: 2P -138.300411551 Ry :3S 003: 3S -23.588879063 Ry :3PP003: 3P* -18.410100684 Ry :3P 003: 3P -17.639332544 Ry :3DD003: 3D* -8.552505609 Ry :3D 003: 3D -8.418009758 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422280 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947224 0.000000 14883.121669 14889.068894 :RTO002: 2 38.930708 0.000000 34991.547700 35030.478408 :RTO003: 3 135.807647 0.000000 59854.015119 59989.822766 :RTO004: 4 23.398957 0.000000 439.210897 462.609854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1841899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170291 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378866 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532051 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379350 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000335 :DIS : CHARGE DISTANCE ( 0.0009435 for atom 1 spin 1) 0.0004061 :BIG check (qbig,qrms,qtot) 0.315D-03 0.397D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0002936 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004626 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 1.0186 Expected 0.0064 Next 0.0063 All 1.0195 :INFO : Bounds 0.987D-01 0.200D+00 0.159D+02 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 4.083 RED 1.019 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.987D-01 0.629D-02 :DIRP : |BROYD|= 0.591D-05 |PRATT|= 0.457D-03 ANGLE= 126.6 DEGREES :DIRB : |BROYD|= 0.266D-04 |PRATT|= 0.197D-02 ANGLE= 131.8 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176900 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379351 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.844 0.000 0.000 175.844 partial forces :FOR003: 3.ATOM 1.751 0.000 0.000 1.751 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.844 partial forces :FCA003: 3.ATOM 0.000 0.000 1.751 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.844000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.751000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE884:884. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.69697 *10**21 V / m**2 V20 TOT/SRF= 0.60360 -0.03368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34849 0.00000 0.00000 -0.34849 0.00000 0.00000 0.00000 -0.34849 0.00000 0.00000 -0.34849 0.00000 0.00000 0.00000 0.69697 0.00000 0.00000 0.69697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78248 *10**21 V / m**2 V20 TOT/SRF= -2.40970 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39124 0.00000 0.00000 1.39124 0.00000 0.00000 0.00000 1.39124 0.00000 0.00000 1.39124 0.00000 0.00000 0.00000 -2.78248 0.00000 0.00000 -2.78248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.82960 *10**21 V / m**2 V20 TOT/SRF= -1.58448 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91480 0.00000 0.00000 0.91480 0.00000 0.00000 0.00000 0.91480 0.00000 0.00000 0.91480 0.00000 0.00000 0.00000 -1.82960 0.00000 0.00000 -1.82960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68002 *10**21 V / m**2 V20 TOT/SRF= 1.45494 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 1.68002 0.00000 0.00000 1.68002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.508 0.000 0.000 780.508 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.187 0.000 0.000 -142.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031715E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432980E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432980E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638340E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638340E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :DEN : DENSITY INTEGRALS = -11403.553278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834307 -3.4834307 -3.4787214 -3.4787214 -3.4728776 :EIG00006: -3.4718618 -2.0987987 -2.0987320 -2.0978808 -2.0978523 :EIG00011: -2.0977580 -2.0977580 -2.0977042 -2.0977042 -2.0965053 :EIG00016: -2.0964978 -2.0872681 -2.0826683 -1.3188079 -1.2844196 :EIG00021: -0.7669315 -0.7669315 -0.7627155 -0.7591899 -0.7591899 :EIG00026: -0.7488963 -0.4059683 -0.3169322 0.0156482 0.0182878 :EIG00031: 0.0182878 0.0391457 0.1086714 0.1086714 0.1356449 :EIG00036: 0.1762924 0.2075009 0.2075009 0.2525983 0.2775733 :EIG00041: 0.2775733 0.3560987 0.3928902 0.3951956 0.4224509 :EIG00046: 0.4224509 0.4390635 0.5192426 0.6256517 0.6256517 :EIG00051: 0.6771356 0.6781878 0.7129284 0.7233262 0.8581702 :EIG00056: 0.8863377 0.9141664 0.9264835 0.9315123 0.9534377 :EIG00061: 0.9534377 0.9553546 0.9752236 0.9752236 1.0668477 :EIG00066: 1.0668477 1.0900228 1.1743930 1.2648403 1.2648403 :EIG00071: 1.2708357 1.3248210 1.4001538 1.4472580 1.4522687 :EIG00076: 1.4522687 1.4640757 1.4640757 1.5429816 1.6150431 :EIG00081: 1.6231852 1.7366702 1.7366702 1.7552201 1.8074354 :EIG00086: 1.8136922 1.8136922 1.8223376 1.8753256 1.9959603 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200668 0.240866 2.00000000 :BAN00039: 39 0.215657 0.297552 2.00000000 :BAN00040: 40 0.234497 0.297552 2.00000000 :BAN00041: 41 0.267191 0.324626 2.00000000 :BAN00042: 42 0.298424 0.357781 2.00000000 :BAN00043: 43 0.305031 0.395194 2.00000000 :BAN00044: 44 0.305031 0.399719 2.00000000 :BAN00045: 45 0.357662 0.422628 1.93160769 :BAN00046: 46 0.358850 0.422628 1.90213600 :BAN00047: 47 0.379397 0.521438 0.08626069 :BAN00048: 48 0.379397 0.534171 0.07999562 :BAN00049: 49 0.464670 0.625652 0.00000000 :BAN00050: 50 0.464670 0.625652 0.00000000 :BAN00051: 51 0.662057 0.781383 0.00000000 :BAN00052: 52 0.678188 0.807572 0.00000000 :BAN00053: 53 0.712928 0.835238 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50289 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055359 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1911 0.0269 2.1227 4.3115 0.0000 1.3001 1.2718 1.1738 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1169 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.045811 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817837 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733375 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538049 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811463 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616512 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154712503 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378617476 Ry :2S 001: 2S -59.303115408 Ry :2PP001: 2P* -51.005308471 Ry :2P 001: 2P -50.087887293 Ry :3S 001: 3S -5.971793177 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.662 0.000 0.000 -604.662 :1S 002: 1S -860.201240780 Ry :2S 002: 2S -108.334336044 Ry :2PP002: 2P* -96.690793823 Ry :2P 002: 2P -94.003521956 Ry :3S 002: 3S -13.091665168 Ry :3PP002: 3P* -9.180636271 Ry :3P 002: 3P -8.811596844 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.936 0.000 0.000 143.936 :1S 003: 1S -1169.979373533 Ry :2S 003: 2S -157.590181372 Ry :2PP003: 2P* -143.328418744 Ry :2P 003: 2P -138.300411209 Ry :3S 003: 3S -23.588878758 Ry :3PP003: 3P* -18.410100379 Ry :3P 003: 3P -17.639332239 Ry :3DD003: 3D* -8.552505304 Ry :3D 003: 3D -8.418009452 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422309 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947227 0.000000 14883.121676 14889.068903 :RTO002: 2 38.930705 0.000000 34991.547710 35030.478414 :RTO003: 3 135.807643 0.000000 59854.015118 59989.822761 :RTO004: 4 23.398958 0.000000 439.210897 462.609855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1841882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170283 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378864 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176900 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379351 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000423 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000333 :DIS : CHARGE DISTANCE ( 0.0009451 for atom 1 spin 1) 0.0004067 :BIG check (qbig,qrms,qtot) 0.315D-03 0.397D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0002940 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004633 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 1.0014 Expected 0.0063 Next 0.0061 All 1.0015 :INFO : Bounds 0.986D-01 0.200D+00 0.163D+02 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 1.001 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.986D-01 0.612D-02 :DIRP : |BROYD|= 0.834D-04 |PRATT|= 0.450D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.384D-03 |PRATT|= 0.197D-02 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1889959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379349 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.846 0.000 0.000 175.846 partial forces :FOR003: 3.ATOM 1.749 0.000 0.000 1.749 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.846 partial forces :FCA003: 3.ATOM 0.000 0.000 1.749 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.846000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.749000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE885:885. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.69895 *10**21 V / m**2 V20 TOT/SRF= 0.60531 -0.03366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34948 0.00000 0.00000 -0.34948 0.00000 0.00000 0.00000 -0.34948 0.00000 0.00000 -0.34948 0.00000 0.00000 0.00000 0.69895 0.00000 0.00000 0.69895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78222 *10**21 V / m**2 V20 TOT/SRF= -2.40947 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39111 0.00000 0.00000 1.39111 0.00000 0.00000 0.00000 1.39111 0.00000 0.00000 1.39111 0.00000 0.00000 0.00000 -2.78222 0.00000 0.00000 -2.78222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83005 *10**21 V / m**2 V20 TOT/SRF= -1.58487 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91502 0.00000 0.00000 0.91502 0.00000 0.00000 0.00000 0.91502 0.00000 0.00000 0.91502 0.00000 0.00000 0.00000 -1.83005 0.00000 0.00000 -1.83005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68009 *10**21 V / m**2 V20 TOT/SRF= 1.45500 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68009 0.00000 0.00000 1.68009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.462 0.000 0.000 780.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.166 0.000 0.000 -142.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031809E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433208E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638359E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638359E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171097E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171097E-01 :DEN : DENSITY INTEGRALS = -11403.553083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45165 -0.76322 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834215 -3.4834215 -3.4787121 -3.4787121 -3.4728827 :EIG00006: -3.4718670 -2.0988007 -2.0987341 -2.0978829 -2.0978543 :EIG00011: -2.0977601 -2.0977601 -2.0977062 -2.0977062 -2.0965074 :EIG00016: -2.0964999 -2.0872704 -2.0826705 -1.3188102 -1.2844218 :EIG00021: -0.7669339 -0.7669339 -0.7627174 -0.7591923 -0.7591923 :EIG00026: -0.7488981 -0.4059663 -0.3169317 0.0156463 0.0182855 :EIG00031: 0.0182855 0.0391433 0.1086692 0.1086692 0.1356458 :EIG00036: 0.1762980 0.2075027 0.2075027 0.2526086 0.2775754 :EIG00041: 0.2775754 0.3560969 0.3928883 0.3952062 0.4224532 :EIG00046: 0.4224532 0.4390744 0.5192431 0.6256517 0.6256517 :EIG00051: 0.6771338 0.6781876 0.7129264 0.7233307 0.8581689 :EIG00056: 0.8863353 0.9141644 0.9264812 0.9315129 0.9534389 :EIG00061: 0.9534389 0.9553530 0.9752228 0.9752228 1.0668470 :EIG00066: 1.0668470 1.0900213 1.1743933 1.2648400 1.2648400 :EIG00071: 1.2708357 1.3248193 1.4001562 1.4472591 1.4522704 :EIG00076: 1.4522704 1.4640748 1.4640748 1.5429836 1.6150429 :EIG00081: 1.6231851 1.7366701 1.7366701 1.7552203 1.8074346 :EIG00086: 1.8136922 1.8136922 1.8223358 1.8753247 1.9959593 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200672 0.240869 2.00000000 :BAN00039: 39 0.215659 0.297555 2.00000000 :BAN00040: 40 0.234500 0.297555 2.00000000 :BAN00041: 41 0.267194 0.324633 2.00000000 :BAN00042: 42 0.298428 0.357779 2.00000000 :BAN00043: 43 0.305031 0.395204 2.00000000 :BAN00044: 44 0.305031 0.399717 2.00000000 :BAN00045: 45 0.357663 0.422631 1.93160975 :BAN00046: 46 0.358851 0.422631 1.90213674 :BAN00047: 47 0.379399 0.521439 0.08626183 :BAN00048: 48 0.379399 0.534173 0.07999168 :BAN00049: 49 0.464675 0.625652 0.00000000 :BAN00050: 50 0.464675 0.625652 0.00000000 :BAN00051: 51 0.662055 0.781383 0.00000000 :BAN00052: 52 0.678188 0.807571 0.00000000 :BAN00053: 53 0.712926 0.835239 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50290 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1911 0.0269 2.1227 4.3115 0.0000 1.3001 1.2718 1.1738 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2145 6.1169 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 1.041552 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0156 0.0104 0.5465 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5992 0.2169 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.733616 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538051 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811547 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496626 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616501 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154689066 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378615399 Ry :2S 001: 2S -59.303114453 Ry :2PP001: 2P* -51.005307454 Ry :2P 001: 2P -50.087886279 Ry :3S 001: 3S -5.971788931 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.640 0.000 0.000 -604.640 :1S 002: 1S -860.201244579 Ry :2S 002: 2S -108.334339079 Ry :2PP002: 2P* -96.690796970 Ry :2P 002: 2P -94.003525088 Ry :3S 002: 3S -13.091667359 Ry :3PP002: 3P* -9.180638448 Ry :3P 002: 3P -8.811599005 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.918 0.000 0.000 143.918 :1S 003: 1S -1169.979376499 Ry :2S 003: 2S -157.590184192 Ry :2PP003: 2P* -143.328421593 Ry :2P 003: 2P -138.300414053 Ry :3S 003: 3S -23.588881273 Ry :3PP003: 3P* -18.410102898 Ry :3P 003: 3P -17.639334753 Ry :3DD003: 3D* -8.552507831 Ry :3D 003: 3D -8.418011977 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423894 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947190 0.000000 14883.121680 14889.068869 :RTO002: 2 38.930731 0.000000 34991.547643 35030.478373 :RTO003: 3 135.807669 0.000000 59854.015131 59989.822800 :RTO004: 4 23.398956 0.000000 439.210896 462.609852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170396 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378886 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1889959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379349 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005915 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000407 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0009182 for atom 1 spin 1) 0.0003962 :BIG check (qbig,qrms,qtot) 0.306D-03 0.387D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15027 DISTAN 0.0002871 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004510 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9751 Expected 0.0061 Next 0.1442 All 0.9737 :INFO : Bounds 0.101D+00 0.200D+00 0.694D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.133 RED 0.975 PRED 0.006 NEXT 0.144 :INFO : DMIXM and Projections 0.101D+00 0.144D+00 :DIRP : |BROYD|= 0.328D-02 |PRATT|= 0.464D-03 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.140D-01 |PRATT|= 0.197D-02 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1886630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379369 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.822 0.000 0.000 175.822 partial forces :FOR003: 3.ATOM 1.752 0.000 0.000 1.752 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.822 partial forces :FCA003: 3.ATOM 0.000 0.000 1.752 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.822000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.752000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE886:886. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40787E+00 :EFG001: EFG = 0.77381 *10**21 V / m**2 V20 TOT/SRF= 0.67014 -0.03299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38690 0.00000 0.00000 -0.38690 0.00000 0.00000 0.00000 -0.38690 0.00000 0.00000 -0.38690 0.00000 0.00000 0.00000 0.77381 0.00000 0.00000 0.77381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76640 *10**21 V / m**2 V20 TOT/SRF= -2.39577 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38320 0.00000 0.00000 1.38320 0.00000 0.00000 0.00000 1.38320 0.00000 0.00000 1.38320 0.00000 0.00000 0.00000 -2.76640 0.00000 0.00000 -2.76640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.84868 *10**21 V / m**2 V20 TOT/SRF= -1.60101 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92434 0.00000 0.00000 0.92434 0.00000 0.00000 0.00000 0.92434 0.00000 0.00000 0.92434 0.00000 0.00000 0.00000 -1.84868 0.00000 0.00000 -1.84868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.68317 *10**21 V / m**2 V20 TOT/SRF= 1.45766 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84158 0.00000 0.00000 -0.84158 0.00000 0.00000 0.00000 -0.84158 0.00000 0.00000 -0.84158 0.00000 0.00000 0.00000 1.68317 0.00000 0.00000 1.68317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.148 0.000 0.000 778.148 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.027 0.000 0.000 -142.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442535E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638964E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638964E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171170E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171170E-01 :DEN : DENSITY INTEGRALS = -11403.546243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45117 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21437 -0.45117 -0.76320 v5,v5c,v5x -0.36613 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78470 -0.59166 v5,v5c,v5x 0.19305 0.78470 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4830878 -3.4830878 -3.4783784 -3.4783784 -3.4730763 :EIG00006: -3.4720610 -2.0988656 -2.0987990 -2.0979477 -2.0979191 :EIG00011: -2.0978268 -2.0978268 -2.0977730 -2.0977730 -2.0965769 :EIG00016: -2.0965694 -2.0873498 -2.0827495 -1.3189013 -1.2845136 :EIG00021: -0.7670197 -0.7670197 -0.7627811 -0.7592781 -0.7592781 :EIG00026: -0.7489611 -0.4058920 -0.3169137 0.0155711 0.0181957 :EIG00031: 0.0181957 0.0390473 0.1085798 0.1085798 0.1356798 :EIG00036: 0.1765069 0.2075657 0.2075657 0.2529889 0.2776513 :EIG00041: 0.2776513 0.3560271 0.3928146 0.3955967 0.4225344 :EIG00046: 0.4225344 0.4394697 0.5192600 0.6256469 0.6256469 :EIG00051: 0.6770649 0.6781803 0.7128476 0.7234975 0.8581199 :EIG00056: 0.8862479 0.9140905 0.9263959 0.9315368 0.9534839 :EIG00061: 0.9534839 0.9552931 0.9751971 0.9751971 1.0668183 :EIG00066: 1.0668183 1.0899651 1.1744062 1.2648291 1.2648291 :EIG00071: 1.2708320 1.3247555 1.4002448 1.4473004 1.4523354 :EIG00076: 1.4523354 1.4640390 1.4640390 1.5430591 1.6150328 :EIG00081: 1.6231821 1.7366660 1.7366660 1.7552287 1.8074065 :EIG00086: 1.8136911 1.8136911 1.8222691 1.8752869 1.9959211 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200821 0.240953 2.00000000 :BAN00039: 39 0.215740 0.297681 2.00000000 :BAN00040: 40 0.234602 0.297681 2.00000000 :BAN00041: 41 0.267303 0.324891 2.00000000 :BAN00042: 42 0.298583 0.357715 2.00000000 :BAN00043: 43 0.305043 0.395595 2.00000000 :BAN00044: 44 0.305043 0.399646 2.00000000 :BAN00045: 45 0.357687 0.422712 1.93169037 :BAN00046: 46 0.358889 0.422712 1.90216279 :BAN00047: 47 0.379465 0.521477 0.08630215 :BAN00048: 48 0.379465 0.534241 0.07984469 :BAN00049: 49 0.464870 0.625647 0.00000000 :BAN00050: 50 0.464870 0.625647 0.00000000 :BAN00051: 51 0.661969 0.781378 0.00000000 :BAN00052: 52 0.678180 0.807565 0.00000000 :BAN00053: 53 0.712848 0.835260 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90480 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4341 6.1902 0.0269 2.1227 4.3114 0.0000 1.3011 1.2698 1.1727 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4387 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3705 0.2146 6.1160 0.3395 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.883167 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818260 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5232 9.9589 -2.0977 0.0003 -2.0066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1971 1.5996 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.742791 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538128 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1398 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.815099 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496659 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616126 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153836234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6321271059 = 26.2369476297 sum_i Sigma_oo(i)*n(i)/2= 82.3145334981 *n/2= 82.3008928495 :EORB -0.686295966082 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378607876 Ry :2S 001: 2S -59.303117400 Ry :2PP001: 2P* -51.005312412 Ry :2P 001: 2P -50.087890984 Ry :3S 001: 3S -5.971638553 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.459 0.000 0.000 -603.459 :1S 002: 1S -860.201341602 Ry :2S 002: 2S -108.334418729 Ry :2PP002: 2P* -96.690878734 Ry :2P 002: 2P -94.003606566 Ry :3S 002: 3S -13.091738456 Ry :3PP002: 3P* -9.180709093 Ry :3P 002: 3P -8.811669350 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.786 0.000 0.000 143.786 :1S 003: 1S -1169.979471304 Ry :2S 003: 2S -157.590275318 Ry :2PP003: 2P* -143.328513441 Ry :2P 003: 2P -138.300505780 Ry :3S 003: 3S -23.588965899 Ry :3PP003: 3P* -18.410187623 Ry :3P 003: 3P -17.639419363 Ry :3DD003: 3D* -8.552592696 Ry :3D 003: 3D -8.418096796 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733508473 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945778 0.000000 14883.122899 14889.068676 :RTO002: 2 38.931640 0.000000 34991.545434 35030.477074 :RTO003: 3 135.808549 0.000000 59854.015456 59989.824005 :RTO004: 4 23.398950 0.000000 439.210889 462.609839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379659 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1886630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379369 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000806 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000426 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000587 :DIS : CHARGE DISTANCE ( 0.0001947 for atom 1 spin 1) 0.0000941 :BIG check (qbig,qrms,qtot) 0.649D-04 0.788D-04 0.941D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15112 DISTAN 0.0000988 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0000506 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.2558 Expected 0.1442 Next 0.9838 All 0.1319 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.729 RED 0.256 PRED 0.144 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.145D-03 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.366D-03 |PRATT|= 0.260D-03 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1887090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174857 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379398 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.689 0.000 0.000 174.689 partial forces :FOR003: 3.ATOM 1.759 0.000 0.000 1.759 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.689 partial forces :FCA003: 3.ATOM 0.000 0.000 1.759 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.689000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.759000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE887:887. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40788E+00 :EFG001: EFG = 0.77762 *10**21 V / m**2 V20 TOT/SRF= 0.67344 -0.03298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38881 0.00000 0.00000 -0.38881 0.00000 0.00000 0.00000 -0.38881 0.00000 0.00000 -0.38881 0.00000 0.00000 0.00000 0.77762 0.00000 0.00000 0.77762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.76764 *10**21 V / m**2 V20 TOT/SRF= -2.39685 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38382 0.00000 0.00000 1.38382 0.00000 0.00000 0.00000 1.38382 0.00000 0.00000 1.38382 0.00000 0.00000 0.00000 -2.76764 0.00000 0.00000 -2.76764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.84758 *10**21 V / m**2 V20 TOT/SRF= -1.60005 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92379 0.00000 0.00000 0.92379 0.00000 0.00000 0.00000 0.92379 0.00000 0.00000 0.92379 0.00000 0.00000 0.00000 -1.84758 0.00000 0.00000 -1.84758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.68277 *10**21 V / m**2 V20 TOT/SRF= 1.45732 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84139 0.00000 0.00000 -0.84139 0.00000 0.00000 0.00000 -0.84139 0.00000 0.00000 -0.84139 0.00000 0.00000 0.00000 1.68277 0.00000 0.00000 1.68277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.907 0.000 0.000 777.907 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.052 0.000 0.000 -142.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036768E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036768E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638893E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638893E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171151E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171151E-01 :DEN : DENSITY INTEGRALS = -11403.546052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45116 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21437 -0.45116 -0.76320 v5,v5c,v5x -0.36614 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78470 -0.59166 v5,v5c,v5x 0.19305 0.78470 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4830938 -3.4830938 -3.4783846 -3.4783846 -3.4730768 :EIG00006: -3.4720615 -2.0988628 -2.0987962 -2.0979448 -2.0979163 :EIG00011: -2.0978234 -2.0978234 -2.0977696 -2.0977696 -2.0965732 :EIG00016: -2.0965657 -2.0873505 -2.0827501 -1.3189105 -1.2845233 :EIG00021: -0.7670210 -0.7670210 -0.7627814 -0.7592794 -0.7592794 :EIG00026: -0.7489616 -0.4058873 -0.3169107 0.0155639 0.0181872 :EIG00031: 0.0181872 0.0390386 0.1085705 0.1085705 0.1356820 :EIG00036: 0.1765075 0.2075670 0.2075670 0.2529873 0.2776538 :EIG00041: 0.2776538 0.3560278 0.3928145 0.3955928 0.4225351 :EIG00046: 0.4225351 0.4394650 0.5192596 0.6256462 0.6256462 :EIG00051: 0.6770642 0.6781821 0.7128467 0.7234987 0.8581197 :EIG00056: 0.8862455 0.9140888 0.9263939 0.9315392 0.9534850 :EIG00061: 0.9534850 0.9552925 0.9751976 0.9751976 1.0668173 :EIG00066: 1.0668173 1.0899658 1.1744061 1.2648291 1.2648291 :EIG00071: 1.2708326 1.3247559 1.4002456 1.4473032 1.4523380 :EIG00076: 1.4523380 1.4640375 1.4640375 1.5430648 1.6150329 :EIG00081: 1.6231830 1.7366671 1.7366671 1.7552261 1.8074076 :EIG00086: 1.8136918 1.8136918 1.8222684 1.8752904 1.9959218 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200823 0.240955 2.00000000 :BAN00039: 39 0.215742 0.297685 2.00000000 :BAN00040: 40 0.234603 0.297685 2.00000000 :BAN00041: 41 0.267305 0.324890 2.00000000 :BAN00042: 42 0.298584 0.357715 2.00000000 :BAN00043: 43 0.305042 0.395591 2.00000000 :BAN00044: 44 0.305042 0.399646 2.00000000 :BAN00045: 45 0.357686 0.422713 1.93168351 :BAN00046: 46 0.358888 0.422713 1.90215344 :BAN00047: 47 0.379464 0.521477 0.08630021 :BAN00048: 48 0.379464 0.534240 0.07984297 :BAN00049: 49 0.464868 0.625646 0.00000000 :BAN00050: 50 0.464868 0.625646 0.00000000 :BAN00051: 51 0.661968 0.781379 0.00000000 :BAN00052: 52 0.678182 0.807567 0.00000000 :BAN00053: 53 0.712847 0.835260 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90480 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051778 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1874 0.0270 2.1228 4.3115 0.0000 1.3045 1.2679 1.1715 2.4434 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4387 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1133 0.3395 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.737728 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0156 0.0104 0.5470 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5232 9.9589 -2.0977 0.0003 -2.0066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1972 1.6004 0.2171 0.0566 0.3260 0.0100 0.3388 :VZZ002: EFG INSIDE SPHERE 2 = -2.764783 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0189 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.814635 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496729 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3889 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615422 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.152640656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378627408 Ry :2S 001: 2S -59.303128944 Ry :2PP001: 2P* -51.005324909 Ry :2P 001: 2P -50.087903399 Ry :3S 001: 3S -5.971643294 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.332 0.000 0.000 -603.332 :1S 002: 1S -860.201336598 Ry :2S 002: 2S -108.334414422 Ry :2PP002: 2P* -96.690874327 Ry :2P 002: 2P -94.003602172 Ry :3S 002: 3S -13.091735091 Ry :3PP002: 3P* -9.180705749 Ry :3P 002: 3P -8.811666032 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.815 0.000 0.000 143.815 :1S 003: 1S -1169.979466775 Ry :2S 003: 2S -157.590271786 Ry :2PP003: 2P* -143.328509718 Ry :2P 003: 2P -138.300502088 Ry :3S 003: 3S -23.588964308 Ry :3PP003: 3P* -18.410186010 Ry :3P 003: 3P -17.639417791 Ry :3DD003: 3D* -8.552591051 Ry :3D 003: 3D -8.418095167 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733525885 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946465 0.000000 14883.123277 14889.069742 :RTO002: 2 38.930939 0.000000 34991.545710 35030.476648 :RTO003: 3 135.809868 0.000000 59854.015367 59989.825235 :RTO004: 4 23.399061 0.000000 439.210898 462.609959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1883335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0508909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181908 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381288 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1887090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174857 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379398 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006605 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001484 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000412 :DIS : CHARGE DISTANCE ( 0.0021768 for atom 1 spin 1) 0.0007567 :BIG check (qbig,qrms,qtot) 0.726D-03 0.806D-03 0.757D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15107 DISTAN 0.0001959 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0005958 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 8.4495 Expected 0.9838 Next 0.0948 All 9.7786 :INFO : Bounds 0.508D-01 0.200D+00 0.105D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 8.449 PRED 0.984 NEXT 0.095 :INFO : DMIXM and Projections 0.508D-01 0.948D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.147D-03 ANGLE= 139.9 DEGREES :DIRB : |BROYD|= 0.607D-03 |PRATT|= 0.128D-02 ANGLE= 124.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1886667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174820 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379379 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.732965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.575 0.000 0.000 174.575 partial forces :FOR003: 3.ATOM 1.763 0.000 0.000 1.763 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.575 partial forces :FCA003: 3.ATOM 0.000 0.000 1.763 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.575000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.763000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE888:888. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40788E+00 :EFG001: EFG = 0.77820 *10**21 V / m**2 V20 TOT/SRF= 0.67394 -0.03297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38910 0.00000 0.00000 -0.38910 0.00000 0.00000 0.00000 -0.38910 0.00000 0.00000 -0.38910 0.00000 0.00000 0.00000 0.77820 0.00000 0.00000 0.77820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.76635 *10**21 V / m**2 V20 TOT/SRF= -2.39573 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38318 0.00000 0.00000 1.38318 0.00000 0.00000 0.00000 1.38318 0.00000 0.00000 1.38318 0.00000 0.00000 0.00000 -2.76635 0.00000 0.00000 -2.76635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.84879 *10**21 V / m**2 V20 TOT/SRF= -1.60110 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92440 0.00000 0.00000 0.92440 0.00000 0.00000 0.00000 0.92440 0.00000 0.00000 0.92440 0.00000 0.00000 0.00000 -1.84879 0.00000 0.00000 -1.84879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54422E+00 :EFG004: EFG = 1.68308 *10**21 V / m**2 V20 TOT/SRF= 1.45759 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84154 0.00000 0.00000 -0.84154 0.00000 0.00000 0.00000 -0.84154 0.00000 0.00000 -0.84154 0.00000 0.00000 0.00000 1.68308 0.00000 0.00000 1.68308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.978 0.000 0.000 777.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.010 0.000 0.000 -142.010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036645E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036645E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442695E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638954E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638954E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171164E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171164E-01 :DEN : DENSITY INTEGRALS = -11403.546374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45115 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21435 -0.45115 -0.76320 v5,v5c,v5x -0.36614 0.32795 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78471 -0.59166 v5,v5c,v5x 0.19305 0.78471 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4830730 -3.4830730 -3.4783636 -3.4783636 -3.4730759 :EIG00006: -3.4720606 -2.0988650 -2.0987984 -2.0979471 -2.0979186 :EIG00011: -2.0978260 -2.0978260 -2.0977722 -2.0977722 -2.0965760 :EIG00016: -2.0965686 -2.0873535 -2.0827532 -1.3189094 -1.2845219 :EIG00021: -0.7670239 -0.7670239 -0.7627841 -0.7592822 -0.7592822 :EIG00026: -0.7489642 -0.4058866 -0.3169109 0.0155647 0.0181880 :EIG00031: 0.0181880 0.0390393 0.1085717 0.1085717 0.1356836 :EIG00036: 0.1765165 0.2075717 0.2075717 0.2530053 0.2776574 :EIG00041: 0.2776574 0.3560301 0.3928162 0.3956134 0.4225414 :EIG00046: 0.4225414 0.4394864 0.5192613 0.6256492 0.6256492 :EIG00051: 0.6770632 0.6781811 0.7128447 0.7235061 0.8581181 :EIG00056: 0.8862434 0.9140873 0.9263917 0.9315398 0.9534861 :EIG00061: 0.9534861 0.9552908 0.9751962 0.9751962 1.0668169 :EIG00066: 1.0668169 1.0899639 1.1744068 1.2648289 1.2648289 :EIG00071: 1.2708329 1.3247533 1.4002494 1.4473034 1.4523395 :EIG00076: 1.4523395 1.4640373 1.4640373 1.5430651 1.6150330 :EIG00081: 1.6231824 1.7366665 1.7366665 1.7552280 1.8074060 :EIG00086: 1.8136918 1.8136918 1.8222667 1.8752878 1.9959203 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200829 0.240959 2.00000000 :BAN00039: 39 0.215747 0.297689 2.00000000 :BAN00040: 40 0.234609 0.297689 2.00000000 :BAN00041: 41 0.267310 0.324904 2.00000000 :BAN00042: 42 0.298593 0.357718 2.00000000 :BAN00043: 43 0.305046 0.395611 2.00000000 :BAN00044: 44 0.305046 0.399648 2.00000000 :BAN00045: 45 0.357693 0.422719 1.93168936 :BAN00046: 46 0.358894 0.422719 1.90216098 :BAN00047: 47 0.379472 0.521481 0.08630587 :BAN00048: 48 0.379472 0.534245 0.07984379 :BAN00049: 49 0.464881 0.625649 0.00000000 :BAN00050: 50 0.464881 0.625649 0.00000000 :BAN00051: 51 0.661965 0.781379 0.00000000 :BAN00052: 52 0.678181 0.807566 0.00000000 :BAN00053: 53 0.712845 0.835261 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90481 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50339 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051695 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1873 0.0270 2.1228 4.3115 0.0000 1.3045 1.2679 1.1715 2.4434 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4387 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1132 0.3395 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.731874 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819026 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0156 0.0104 0.5470 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5232 9.9589 -2.0977 0.0003 -2.0067 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1972 1.6004 0.2171 0.0566 0.3260 0.0100 0.3388 :VZZ002: EFG INSIDE SPHERE 2 = -2.765365 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0189 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1677 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.814764 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496727 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8946 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3889 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615412 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.152381434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378603383 Ry :2S 001: 2S -59.303111012 Ry :2PP001: 2P* -51.005306285 Ry :2P 001: 2P -50.087884833 Ry :3S 001: 3S -5.971628741 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.374 0.000 0.000 -603.374 :1S 002: 1S -860.201340607 Ry :2S 002: 2S -108.334417537 Ry :2PP002: 2P* -96.690877551 Ry :2P 002: 2P -94.003605382 Ry :3S 002: 3S -13.091737798 Ry :3PP002: 3P* -9.180708438 Ry :3P 002: 3P -8.811668707 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.774 0.000 0.000 143.774 :1S 003: 1S -1169.979473326 Ry :2S 003: 2S -157.590277622 Ry :2PP003: 2P* -143.328515693 Ry :2P 003: 2P -138.300508040 Ry :3S 003: 3S -23.588968739 Ry :3PP003: 3P* -18.410190459 Ry :3P 003: 3P -17.639422211 Ry :3DD003: 3D* -8.552595528 Ry :3D 003: 3D -8.418099633 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733520180 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946439 0.000000 14883.123012 14889.069451 :RTO002: 2 38.930982 0.000000 34991.545487 35030.476469 :RTO003: 3 135.809945 0.000000 59854.015432 59989.825377 :RTO004: 4 23.399043 0.000000 439.210893 462.609935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1884365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0508086 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182174 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381351 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1886667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174820 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379379 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001548 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000456 :DIS : CHARGE DISTANCE ( 0.0022616 for atom 1 spin 1) 0.0007876 :BIG check (qbig,qrms,qtot) 0.754D-03 0.838D-03 0.788D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15112 DISTAN 0.0002074 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0006223 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 1.0515 Expected 0.0948 Next 0.0716 All 1.0445 :INFO : Bounds 0.487D-01 0.200D+00 0.140D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 3.902 RED 1.051 PRED 0.095 NEXT 0.072 :INFO : DMIXM and Projections 0.487D-01 0.716D-01 :DIRP : |BROYD|= 0.640D-03 |PRATT|= 0.152D-03 ANGLE= 42.8 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.128D-02 ANGLE= 51.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1888568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534572 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174866 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379473 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.732947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.604 0.000 0.000 174.604 partial forces :FOR003: 3.ATOM 1.764 0.000 0.000 1.764 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.604 partial forces :FCA003: 3.ATOM 0.000 0.000 1.764 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.604000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.764000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE889:889. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40788E+00 :EFG001: EFG = 0.78075 *10**21 V / m**2 V20 TOT/SRF= 0.67615 -0.03300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39037 0.00000 0.00000 -0.39037 0.00000 0.00000 0.00000 -0.39037 0.00000 0.00000 -0.39037 0.00000 0.00000 0.00000 0.78075 0.00000 0.00000 0.78075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77163 *10**21 V / m**2 V20 TOT/SRF= -2.40031 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38582 0.00000 0.00000 1.38582 0.00000 0.00000 0.00000 1.38582 0.00000 0.00000 1.38582 0.00000 0.00000 0.00000 -2.77163 0.00000 0.00000 -2.77163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.84421 *10**21 V / m**2 V20 TOT/SRF= -1.59714 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92211 0.00000 0.00000 0.92211 0.00000 0.00000 0.00000 0.92211 0.00000 0.00000 0.92211 0.00000 0.00000 0.00000 -1.84421 0.00000 0.00000 -1.84421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.68178 *10**21 V / m**2 V20 TOT/SRF= 1.45646 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84089 0.00000 0.00000 -0.84089 0.00000 0.00000 0.00000 -0.84089 0.00000 0.00000 -0.84089 0.00000 0.00000 0.00000 1.68178 0.00000 0.00000 1.68178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.556 0.000 0.000 777.556 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.235 0.000 0.000 -142.235 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440816E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440816E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638692E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638692E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171106E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171106E-01 :DEN : DENSITY INTEGRALS = -11403.544119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45119 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21441 -0.45119 -0.76321 v5,v5c,v5x -0.36613 0.32796 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78471 -0.59166 v5,v5c,v5x 0.19305 0.78471 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4831586 -3.4831586 -3.4784495 -3.4784495 -3.4731012 :EIG00006: -3.4720859 -2.0988601 -2.0987935 -2.0979419 -2.0979134 :EIG00011: -2.0978192 -2.0978192 -2.0977654 -2.0977654 -2.0965682 :EIG00016: -2.0965607 -2.0873423 -2.0827419 -1.3189167 -1.2845302 :EIG00021: -0.7670140 -0.7670140 -0.7627736 -0.7592722 -0.7592722 :EIG00026: -0.7489543 -0.4058873 -0.3169106 0.0155590 0.0181821 :EIG00031: 0.0181821 0.0390336 0.1085639 0.1085639 0.1356757 :EIG00036: 0.1764839 0.2075486 0.2075486 0.2529378 0.2776415 :EIG00041: 0.2776415 0.3560082 0.3927986 0.3955335 0.4225109 :EIG00046: 0.4225109 0.4394029 0.5192537 0.6256311 0.6256311 :EIG00051: 0.6770624 0.6781854 0.7128491 0.7234781 0.8581235 :EIG00056: 0.8862495 0.9140908 0.9263983 0.9315366 0.9534833 :EIG00061: 0.9534833 0.9552962 0.9752015 0.9752015 1.0668171 :EIG00066: 1.0668171 1.0899687 1.1744045 1.2648292 1.2648292 :EIG00071: 1.2708301 1.3247623 1.4002348 1.4473038 1.4523348 :EIG00076: 1.4523348 1.4640365 1.4640365 1.5430665 1.6150310 :EIG00081: 1.6231854 1.7366689 1.7366689 1.7552200 1.8074124 :EIG00086: 1.8136914 1.8136914 1.8222706 1.8752965 1.9959253 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200808 0.240944 2.00000000 :BAN00039: 39 0.215723 0.297675 2.00000000 :BAN00040: 40 0.234585 0.297675 2.00000000 :BAN00041: 41 0.267288 0.324847 2.00000000 :BAN00042: 42 0.298554 0.357694 2.00000000 :BAN00043: 43 0.305026 0.395532 2.00000000 :BAN00044: 44 0.305026 0.399631 2.00000000 :BAN00045: 45 0.357659 0.422689 1.93169447 :BAN00046: 46 0.358860 0.422689 1.90215967 :BAN00047: 47 0.379429 0.521458 0.08630206 :BAN00048: 48 0.379429 0.534226 0.07984380 :BAN00049: 49 0.464825 0.625631 0.00000000 :BAN00050: 50 0.464825 0.625631 0.00000000 :BAN00051: 51 0.661971 0.781376 0.00000000 :BAN00052: 52 0.678185 0.807570 0.00000000 :BAN00053: 53 0.712849 0.835254 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90477 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50334 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1877 0.0270 2.1228 4.3115 0.0000 1.3045 1.2681 1.1717 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4388 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1136 0.3395 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.749333 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0156 0.0104 0.5470 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5232 9.9589 -2.0977 0.0003 -2.0066 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1972 1.6003 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.762945 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0189 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.814356 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496736 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3889 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615482 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153721824 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378725338 Ry :2S 001: 2S -59.303205364 Ry :2PP001: 2P* -51.005403981 Ry :2P 001: 2P -50.087982239 Ry :3S 001: 3S -5.971696546 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.139 0.000 0.000 -603.139 :1S 002: 1S -860.201329313 Ry :2S 002: 2S -108.334409379 Ry :2PP002: 2P* -96.690869008 Ry :2P 002: 2P -94.003596891 Ry :3S 002: 3S -13.091731043 Ry :3PP002: 3P* -9.180701740 Ry :3P 002: 3P -8.811662060 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.986 0.000 0.000 143.986 :1S 003: 1S -1169.979446421 Ry :2S 003: 2S -157.590253844 Ry :2PP003: 2P* -143.328491302 Ry :2P 003: 2P -138.300483752 Ry :3S 003: 3S -23.588951142 Ry :3PP003: 3P* -18.410172781 Ry :3P 003: 3P -17.639404661 Ry :3DD003: 3D* -8.552577731 Ry :3D 003: 3D -8.418081883 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733547223 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946490 0.000000 14883.124377 14889.070867 :RTO002: 2 38.930850 0.000000 34991.546424 35030.477275 :RTO003: 3 135.809610 0.000000 59854.015147 59989.824756 :RTO004: 4 23.399120 0.000000 439.210916 462.610035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1879610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181062 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381070 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1888568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534572 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174866 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379473 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005797 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001258 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000419 :DIS : CHARGE DISTANCE ( 0.0018639 for atom 1 spin 1) 0.0006528 :BIG check (qbig,qrms,qtot) 0.621D-03 0.692D-03 0.653D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15091 DISTAN 0.0001661 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0005077 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.8085 Expected 0.0716 Next 0.0873 All 0.8157 :INFO : Bounds 0.596D-01 0.200D+00 0.115D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 0.808 PRED 0.072 NEXT 0.087 :INFO : DMIXM and Projections 0.596D-01 0.873D-01 :DIRP : |BROYD|= 0.731D-04 |PRATT|= 0.153D-03 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.128D-02 ANGLE= 55.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1888796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174890 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379483 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.733029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.417 0.000 0.000 174.417 partial forces :FOR003: 3.ATOM 1.751 0.000 0.000 1.751 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.417 partial forces :FCA003: 3.ATOM 0.000 0.000 1.751 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.417000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.751000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE890:890. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40787E+00 :EFG001: EFG = 0.78062 *10**21 V / m**2 V20 TOT/SRF= 0.67604 -0.03300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39031 0.00000 0.00000 -0.39031 0.00000 0.00000 0.00000 -0.39031 0.00000 0.00000 -0.39031 0.00000 0.00000 0.00000 0.78062 0.00000 0.00000 0.78062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77214 *10**21 V / m**2 V20 TOT/SRF= -2.40074 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38607 0.00000 0.00000 1.38607 0.00000 0.00000 0.00000 1.38607 0.00000 0.00000 1.38607 0.00000 0.00000 0.00000 -2.77214 0.00000 0.00000 -2.77214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.84381 *10**21 V / m**2 V20 TOT/SRF= -1.59679 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92191 0.00000 0.00000 0.92191 0.00000 0.00000 0.00000 0.92191 0.00000 0.00000 0.92191 0.00000 0.00000 0.00000 -1.84381 0.00000 0.00000 -1.84381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54424E+00 :EFG004: EFG = 1.68166 *10**21 V / m**2 V20 TOT/SRF= 1.45636 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84083 0.00000 0.00000 -0.84083 0.00000 0.00000 0.00000 -0.84083 0.00000 0.00000 -0.84083 0.00000 0.00000 0.00000 1.68166 0.00000 0.00000 1.68166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.660 0.000 0.000 777.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.273 0.000 0.000 -142.273 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037601E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440610E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440610E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638664E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638664E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171101E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171101E-01 :DEN : DENSITY INTEGRALS = -11403.543909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45121 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21442 -0.45121 -0.76321 v5,v5c,v5x -0.36613 0.32796 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59166 v5,v5c,v5x 0.19304 0.78471 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4831737 -3.4831737 -3.4784647 -3.4784647 -3.4731085 :EIG00006: -3.4720932 -2.0988608 -2.0987941 -2.0979426 -2.0979140 :EIG00011: -2.0978196 -2.0978196 -2.0977658 -2.0977658 -2.0965685 :EIG00016: -2.0965610 -2.0873387 -2.0827383 -1.3189110 -1.2845244 :EIG00021: -0.7670103 -0.7670103 -0.7627704 -0.7592686 -0.7592686 :EIG00026: -0.7489510 -0.4058908 -0.3169128 0.0155636 0.0181875 :EIG00031: 0.0181875 0.0390391 0.1085695 0.1085695 0.1356724 :EIG00036: 0.1764766 0.2075416 0.2075416 0.2529240 0.2776357 :EIG00041: 0.2776357 0.3560013 0.3927936 0.3955186 0.4225028 :EIG00046: 0.4225028 0.4393876 0.5192525 0.6256267 0.6256267 :EIG00051: 0.6770623 0.6781854 0.7128501 0.7234714 0.8581251 :EIG00056: 0.8862529 0.9140930 0.9264014 0.9315341 0.9534822 :EIG00061: 0.9534822 0.9552984 0.9752027 0.9752027 1.0668180 :EIG00066: 1.0668180 1.0899689 1.1744045 1.2648296 1.2648296 :EIG00071: 1.2708292 1.3247647 1.4002308 1.4473016 1.4523322 :EIG00076: 1.4523322 1.4640376 1.4640376 1.5430633 1.6150303 :EIG00081: 1.6231858 1.7366689 1.7366689 1.7552205 1.8074135 :EIG00086: 1.8136911 1.8136911 1.8222716 1.8752960 1.9959266 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200802 0.240940 2.00000000 :BAN00039: 39 0.215716 0.297670 2.00000000 :BAN00040: 40 0.234579 0.297670 2.00000000 :BAN00041: 41 0.267282 0.324834 2.00000000 :BAN00042: 42 0.298544 0.357687 2.00000000 :BAN00043: 43 0.305022 0.395517 2.00000000 :BAN00044: 44 0.305022 0.399626 2.00000000 :BAN00045: 45 0.357651 0.422681 1.93170143 :BAN00046: 46 0.358852 0.422681 1.90216656 :BAN00047: 47 0.379419 0.521453 0.08630282 :BAN00048: 48 0.379419 0.534222 0.07984370 :BAN00049: 49 0.464814 0.625627 0.00000000 :BAN00050: 50 0.464814 0.625627 0.00000000 :BAN00051: 51 0.661972 0.781375 0.00000000 :BAN00052: 52 0.678185 0.807569 0.00000000 :BAN00053: 53 0.712850 0.835253 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90476 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50333 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052135 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1878 0.0270 2.1228 4.3115 0.0000 1.3044 1.2682 1.1717 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4388 0.0741 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1136 0.3395 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.751491 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818895 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0156 0.0104 0.5470 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5232 9.9589 -2.0977 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1972 1.6003 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.762480 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0189 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.814274 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496731 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3889 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.615538 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153933870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378735113 Ry :2S 001: 2S -59.303215864 Ry :2PP001: 2P* -51.005414333 Ry :2P 001: 2P -50.087992606 Ry :3S 001: 3S -5.971709189 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.200 0.000 0.000 -603.200 :1S 002: 1S -860.201329125 Ry :2S 002: 2S -108.334409511 Ry :2PP002: 2P* -96.690869098 Ry :2P 002: 2P -94.003596986 Ry :3S 002: 3S -13.091731458 Ry :3PP002: 3P* -9.180702166 Ry :3P 002: 3P -8.811662495 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.014 0.000 0.000 144.014 :1S 003: 1S -1169.979442350 Ry :2S 003: 2S -157.590249836 Ry :2PP003: 2P* -143.328487282 Ry :2P 003: 2P -138.300479734 Ry :3S 003: 3S -23.588947233 Ry :3PP003: 3P* -18.410168872 Ry :3P 003: 3P -17.639400753 Ry :3DD003: 3D* -8.552573822 Ry :3D 003: 3D -8.418077975 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733540154 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946531 0.000000 14883.124404 14889.070935 :RTO002: 2 38.930847 0.000000 34991.546517 35030.477364 :RTO003: 3 135.809557 0.000000 59854.015140 59989.824698 :RTO004: 4 23.399111 0.000000 439.210914 462.610025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1878771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0512484 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381017 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1888796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174890 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379483 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005586 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001209 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0017975 for atom 1 spin 1) 0.0006289 :BIG check (qbig,qrms,qtot) 0.599D-03 0.667D-03 0.629D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15089 DISTAN 0.0001596 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004899 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9629 Expected 0.0873 Next 0.0751 All 0.9648 :INFO : Bounds 0.618D-01 0.200D+00 0.133D+01 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 0.963 PRED 0.087 NEXT 0.075 :INFO : DMIXM and Projections 0.618D-01 0.751D-01 :DIRP : |BROYD|= 0.561D-03 |PRATT|= 0.157D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.258D-02 |PRATT|= 0.128D-02 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.733045 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.460 0.000 0.000 174.460 partial forces :FOR003: 3.ATOM 1.741 0.000 0.000 1.741 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.460 partial forces :FCA003: 3.ATOM 0.000 0.000 1.741 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.460000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.741000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE891:891. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40782E+00 :EFG001: EFG = 0.77806 *10**21 V / m**2 V20 TOT/SRF= 0.67382 -0.03305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38903 0.00000 0.00000 -0.38903 0.00000 0.00000 0.00000 -0.38903 0.00000 0.00000 -0.38903 0.00000 0.00000 0.00000 0.77806 0.00000 0.00000 0.77806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77552 *10**21 V / m**2 V20 TOT/SRF= -2.40367 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38776 0.00000 0.00000 1.38776 0.00000 0.00000 0.00000 1.38776 0.00000 0.00000 1.38776 0.00000 0.00000 0.00000 -2.77552 0.00000 0.00000 -2.77552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.84128 *10**21 V / m**2 V20 TOT/SRF= -1.59459 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92064 0.00000 0.00000 0.92064 0.00000 0.00000 0.00000 0.92064 0.00000 0.00000 0.92064 0.00000 0.00000 0.00000 -1.84128 0.00000 0.00000 -1.84128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68088 *10**21 V / m**2 V20 TOT/SRF= 1.45568 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84044 0.00000 0.00000 -0.84044 0.00000 0.00000 0.00000 -0.84044 0.00000 0.00000 -0.84044 0.00000 0.00000 0.00000 1.68088 0.00000 0.00000 1.68088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.695 0.000 0.000 778.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.477 0.000 0.000 -142.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439108E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439108E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638460E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638460E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171071E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171071E-01 :DEN : DENSITY INTEGRALS = -11403.542795 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45131 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21453 -0.45131 -0.76322 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4832895 -3.4832895 -3.4785807 -3.4785807 -3.4731637 :EIG00006: -3.4721485 -2.0988660 -2.0987994 -2.0979476 -2.0979190 :EIG00011: -2.0978230 -2.0978230 -2.0977692 -2.0977692 -2.0965711 :EIG00016: -2.0965636 -2.0873092 -2.0827091 -1.3188602 -1.2844723 :EIG00021: -0.7669802 -0.7669802 -0.7627444 -0.7592386 -0.7592386 :EIG00026: -0.7489248 -0.4059201 -0.3169309 0.0156044 0.0182362 :EIG00031: 0.0182362 0.0390886 0.1086198 0.1086198 0.1356463 :EIG00036: 0.1764193 0.2074861 0.2074861 0.2528159 0.2775881 :EIG00041: 0.2775881 0.3559470 0.3927553 0.3954026 0.4224392 :EIG00046: 0.4224392 0.4392692 0.5192439 0.6255933 0.6255933 :EIG00051: 0.6770622 0.6781846 0.7128591 0.7234177 0.8581385 :EIG00056: 0.8862809 0.9141122 0.9264271 0.9315130 0.9534733 :EIG00061: 0.9534733 0.9553167 0.9752113 0.9752113 1.0668266 :EIG00066: 1.0668266 1.0899704 1.1744046 1.2648333 1.2648333 :EIG00071: 1.2708223 1.3247842 1.4001992 1.4472829 1.4523102 :EIG00076: 1.4523102 1.4640477 1.4640477 1.5430349 1.6150244 :EIG00081: 1.6231887 1.7366680 1.7366680 1.7552254 1.8074214 :EIG00086: 1.8136887 1.8136887 1.8222805 1.8752899 1.9959373 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200753 0.240901 2.00000000 :BAN00039: 39 0.215661 0.297624 2.00000000 :BAN00040: 40 0.234531 0.297624 2.00000000 :BAN00041: 41 0.267228 0.324739 2.00000000 :BAN00042: 42 0.298468 0.357631 2.00000000 :BAN00043: 43 0.304988 0.395401 2.00000000 :BAN00044: 44 0.304988 0.399591 2.00000000 :BAN00045: 45 0.357587 0.422617 1.93172471 :BAN00046: 46 0.358789 0.422617 1.90218028 :BAN00047: 47 0.379340 0.521415 0.08627696 :BAN00048: 48 0.379340 0.534194 0.07981805 :BAN00049: 49 0.464726 0.625593 0.00000000 :BAN00050: 50 0.464726 0.625593 0.00000000 :BAN00051: 51 0.661986 0.781364 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712859 0.835240 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90469 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1883 0.0270 2.1228 4.3116 0.0000 1.3044 1.2685 1.1719 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1141 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.769921 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5469 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1972 1.6001 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.758781 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538222 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.813521 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496693 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616019 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155464784 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378782582 Ry :2S 001: 2S -59.303280612 Ry :2PP001: 2P* -51.005476377 Ry :2P 001: 2P -50.088054902 Ry :3S 001: 3S -5.971805328 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.816 0.000 0.000 -603.816 :1S 002: 1S -860.201328066 Ry :2S 002: 2S -108.334410531 Ry :2PP002: 2P* -96.690869835 Ry :2P 002: 2P -94.003597761 Ry :3S 002: 3S -13.091734669 Ry :3PP002: 3P* -9.180705467 Ry :3P 002: 3P -8.811665872 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.149 0.000 0.000 144.149 :1S 003: 1S -1169.979413553 Ry :2S 003: 2S -157.590220680 Ry :2PP003: 2P* -143.328458191 Ry :2P 003: 2P -138.300450632 Ry :3S 003: 3S -23.588917148 Ry :3PP003: 3P* -18.410138798 Ry :3P 003: 3P -17.639370656 Ry :3DD003: 3D* -8.552543787 Ry :3D 003: 3D -8.418047934 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733472088 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946888 0.000000 14883.124208 14889.071096 :RTO002: 2 38.930821 0.000000 34991.547155 35030.477976 :RTO003: 3 135.809165 0.000000 59854.015164 59989.824329 :RTO004: 4 23.399018 0.000000 439.210893 462.609911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1872467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179282 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380595 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003910 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000821 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000238 :DIS : CHARGE DISTANCE ( 0.0012968 for atom 1 spin 1) 0.0004484 :BIG check (qbig,qrms,qtot) 0.432D-03 0.480D-03 0.448D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15071 DISTAN 0.0001095 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0003550 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.7057 Expected 0.0751 Next 0.0962 All 0.7241 :INFO : Bounds 0.854D-01 0.200D+00 0.104D+01 0.854D-01 :DIRM : MEMORY 8/8 RESCALE 4.227 RED 0.706 PRED 0.075 NEXT 0.096 :INFO : DMIXM and Projections 0.854D-01 0.962D-01 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.153D-03 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.712D-03 |PRATT|= 0.128D-02 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532897 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175141 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.733168 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.879 0.000 0.000 174.879 partial forces :FOR003: 3.ATOM 1.672 0.000 0.000 1.672 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.879 partial forces :FCA003: 3.ATOM 0.000 0.000 1.672 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.672000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE892:892. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40782E+00 :EFG001: EFG = 0.77894 *10**21 V / m**2 V20 TOT/SRF= 0.67458 -0.03305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38947 0.00000 0.00000 -0.38947 0.00000 0.00000 0.00000 -0.38947 0.00000 0.00000 -0.38947 0.00000 0.00000 0.00000 0.77894 0.00000 0.00000 0.77894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77641 *10**21 V / m**2 V20 TOT/SRF= -2.40444 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38821 0.00000 0.00000 1.38821 0.00000 0.00000 0.00000 1.38821 0.00000 0.00000 1.38821 0.00000 0.00000 0.00000 -2.77641 0.00000 0.00000 -2.77641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.84078 *10**21 V / m**2 V20 TOT/SRF= -1.59416 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92039 0.00000 0.00000 0.92039 0.00000 0.00000 0.00000 0.92039 0.00000 0.00000 0.92039 0.00000 0.00000 0.00000 -1.84078 0.00000 0.00000 -1.84078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68068 *10**21 V / m**2 V20 TOT/SRF= 1.45551 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84034 0.00000 0.00000 -0.84034 0.00000 0.00000 0.00000 -0.84034 0.00000 0.00000 -0.84034 0.00000 0.00000 0.00000 1.68068 0.00000 0.00000 1.68068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.789 0.000 0.000 778.789 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.404 0.000 0.000 -142.404 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438752E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438752E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638398E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638398E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171061E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171061E-01 :DEN : DENSITY INTEGRALS = -11403.542610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45132 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21455 -0.45132 -0.76323 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833103 -3.4833103 -3.4786016 -3.4786016 -3.4731742 :EIG00006: -3.4721589 -2.0988646 -2.0987980 -2.0979460 -2.0979175 :EIG00011: -2.0978210 -2.0978210 -2.0977672 -2.0977672 -2.0965689 :EIG00016: -2.0965613 -2.0873058 -2.0827057 -1.3188572 -1.2844693 :EIG00021: -0.7669770 -0.7669770 -0.7627412 -0.7592354 -0.7592354 :EIG00026: -0.7489216 -0.4059212 -0.3169314 0.0156068 0.0182392 :EIG00031: 0.0182392 0.0390917 0.1086227 0.1086227 0.1356441 :EIG00036: 0.1764116 0.2074778 0.2074778 0.2527990 0.2775821 :EIG00041: 0.2775821 0.3559375 0.3927482 0.3953831 0.4224293 :EIG00046: 0.4224293 0.4392489 0.5192426 0.6255877 0.6255877 :EIG00051: 0.6770614 0.6781854 0.7128596 0.7234105 0.8581401 :EIG00056: 0.8862834 0.9141141 0.9264296 0.9315105 0.9534728 :EIG00061: 0.9534728 0.9553186 0.9752127 0.9752127 1.0668274 :EIG00066: 1.0668274 1.0899701 1.1744046 1.2648339 1.2648339 :EIG00071: 1.2708221 1.3247872 1.4001951 1.4472818 1.4523082 :EIG00076: 1.4523082 1.4640484 1.4640484 1.5430340 1.6150232 :EIG00081: 1.6231894 1.7366683 1.7366683 1.7552245 1.8074228 :EIG00086: 1.8136889 1.8136889 1.8222807 1.8752899 1.9959392 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200747 0.240897 2.00000000 :BAN00039: 39 0.215653 0.297620 2.00000000 :BAN00040: 40 0.234525 0.297620 2.00000000 :BAN00041: 41 0.267221 0.324723 2.00000000 :BAN00042: 42 0.298456 0.357621 2.00000000 :BAN00043: 43 0.304982 0.395381 2.00000000 :BAN00044: 44 0.304982 0.399584 2.00000000 :BAN00045: 45 0.357576 0.422607 1.93172891 :BAN00046: 46 0.358778 0.422607 1.90218211 :BAN00047: 47 0.379326 0.521409 0.08627508 :BAN00048: 48 0.379326 0.534190 0.07981390 :BAN00049: 49 0.464711 0.625588 0.00000000 :BAN00050: 50 0.464711 0.625588 0.00000000 :BAN00051: 51 0.661987 0.781363 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712860 0.835238 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1884 0.0270 2.1228 4.3115 0.0000 1.3044 1.2685 1.1719 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1142 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.772830 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818705 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0156 0.0104 0.5469 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1972 1.6001 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.758028 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538215 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.813433 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496690 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616069 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155761270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378783752 Ry :2S 001: 2S -59.303289367 Ry :2PP001: 2P* -51.005484057 Ry :2P 001: 2P -50.088062680 Ry :3S 001: 3S -5.971823074 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.891 0.000 0.000 -603.891 :1S 002: 1S -860.201325456 Ry :2S 002: 2S -108.334408094 Ry :2PP002: 2P* -96.690867369 Ry :2P 002: 2P -94.003595299 Ry :3S 002: 3S -13.091732702 Ry :3PP002: 3P* -9.180703520 Ry :3P 002: 3P -8.811663944 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.085 0.000 0.000 144.085 :1S 003: 1S -1169.979410341 Ry :2S 003: 2S -157.590217355 Ry :2PP003: 2P* -143.328454886 Ry :2P 003: 2P -138.300447324 Ry :3S 003: 3S -23.588913555 Ry :3PP003: 3P* -18.410135209 Ry :3P 003: 3P -17.639367060 Ry :3DD003: 3D* -8.552540209 Ry :3D 003: 3D -8.418044354 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733468158 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946930 0.000000 14883.124149 14889.071079 :RTO002: 2 38.930779 0.000000 34991.547359 35030.478138 :RTO003: 3 135.809097 0.000000 59854.015171 59989.824268 :RTO004: 4 23.399013 0.000000 439.210891 462.609904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1871214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380526 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966901 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532897 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175141 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000749 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0011819 for atom 1 spin 1) 0.0004098 :BIG check (qbig,qrms,qtot) 0.394D-03 0.438D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15067 DISTAN 0.0000982 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0003244 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.9053 Expected 0.0962 Next 0.0336 All 0.9134 :INFO : Bounds 0.935D-01 0.200D+00 0.297D+01 0.935D-01 :DIRM : MEMORY 8/8 RESCALE 4.362 RED 0.905 PRED 0.096 NEXT 0.034 :INFO : DMIXM and Projections 0.935D-01 0.336D-01 :DIRP : |BROYD|= 0.546D-03 |PRATT|= 0.155D-03 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.194D-02 |PRATT|= 0.128D-02 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175111 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379650 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966779 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.733192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.898 0.000 0.000 174.898 partial forces :FOR003: 3.ATOM 1.681 0.000 0.000 1.681 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.898 partial forces :FCA003: 3.ATOM 0.000 0.000 1.681 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.898000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.681000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE893:893. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.78370 *10**21 V / m**2 V20 TOT/SRF= 0.67870 -0.03298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39185 0.00000 0.00000 -0.39185 0.00000 0.00000 0.00000 -0.39185 0.00000 0.00000 -0.39185 0.00000 0.00000 0.00000 0.78370 0.00000 0.00000 0.78370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77896 *10**21 V / m**2 V20 TOT/SRF= -2.40665 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38948 0.00000 0.00000 1.38948 0.00000 0.00000 0.00000 1.38948 0.00000 0.00000 1.38948 0.00000 0.00000 0.00000 -2.77896 0.00000 0.00000 -2.77896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83959 *10**21 V / m**2 V20 TOT/SRF= -1.59313 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91980 0.00000 0.00000 0.91980 0.00000 0.00000 0.00000 0.91980 0.00000 0.00000 0.91980 0.00000 0.00000 0.00000 -1.83959 0.00000 0.00000 -1.83959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.678 0.000 0.000 778.678 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.063 0.000 0.000 -142.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638197E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638197E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171030E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171030E-01 :DEN : DENSITY INTEGRALS = -11403.541814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45132 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21456 -0.45132 -0.76324 v5,v5c,v5x -0.36609 0.32800 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833561 -3.4833561 -3.4786476 -3.4786476 -3.4731988 :EIG00006: -3.4721836 -2.0988568 -2.0987901 -2.0979378 -2.0979093 :EIG00011: -2.0978114 -2.0978114 -2.0977576 -2.0977576 -2.0965587 :EIG00016: -2.0965512 -2.0873037 -2.0827034 -1.3188706 -1.2844835 :EIG00021: -0.7669762 -0.7669762 -0.7627382 -0.7592344 -0.7592344 :EIG00026: -0.7489191 -0.4059130 -0.3169256 0.0155961 0.0182267 :EIG00031: 0.0182267 0.0390792 0.1086090 0.1086090 0.1356453 :EIG00036: 0.1764014 0.2074647 0.2074647 0.2527693 0.2775765 :EIG00041: 0.2775765 0.3559179 0.3927323 0.3953442 0.4224125 :EIG00046: 0.4224125 0.4392073 0.5192398 0.6255765 0.6255765 :EIG00051: 0.6770576 0.6781895 0.7128577 0.7234009 0.8581414 :EIG00056: 0.8862817 0.9141136 0.9264292 0.9315088 0.9534748 :EIG00061: 0.9534748 0.9553184 0.9752153 0.9752153 1.0668269 :EIG00066: 1.0668269 1.0899683 1.1744042 1.2648347 1.2648347 :EIG00071: 1.2708237 1.3247912 1.4001909 1.4472860 1.4523092 :EIG00076: 1.4523092 1.4640458 1.4640458 1.5430428 1.6150204 :EIG00081: 1.6231912 1.7366701 1.7366701 1.7552177 1.8074256 :EIG00086: 1.8136902 1.8136902 1.8222779 1.8752931 1.9959420 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200742 0.240892 2.00000000 :BAN00039: 39 0.215641 0.297621 2.00000000 :BAN00040: 40 0.234516 0.297621 2.00000000 :BAN00041: 41 0.267213 0.324695 2.00000000 :BAN00042: 42 0.298436 0.357601 2.00000000 :BAN00043: 43 0.304970 0.395342 2.00000000 :BAN00044: 44 0.304970 0.399569 2.00000000 :BAN00045: 45 0.357553 0.422591 1.93173608 :BAN00046: 46 0.358756 0.422591 1.90218157 :BAN00047: 47 0.379298 0.521396 0.08627670 :BAN00048: 48 0.379298 0.534182 0.07980565 :BAN00049: 49 0.464682 0.625576 0.00000000 :BAN00050: 50 0.464682 0.625576 0.00000000 :BAN00051: 51 0.661985 0.781361 0.00000000 :BAN00052: 52 0.678190 0.807571 0.00000000 :BAN00053: 53 0.712858 0.835234 0.00000000 Energy to separate low and high energystates: -0.04897 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1887 0.0269 2.1228 4.3115 0.0000 1.3044 1.2686 1.1720 2.4437 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1145 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.778858 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0156 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1972 1.6000 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.756278 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.813346 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496698 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616064 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156555905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378788351 Ry :2S 001: 2S -59.303313641 Ry :2PP001: 2P* -51.005505651 Ry :2P 001: 2P -50.088084518 Ry :3S 001: 3S -5.971863572 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.906 0.000 0.000 -603.906 :1S 002: 1S -860.201315410 Ry :2S 002: 2S -108.334397938 Ry :2PP002: 2P* -96.690857210 Ry :2P 002: 2P -94.003585140 Ry :3S 002: 3S -13.091723435 Ry :3PP002: 3P* -9.180694301 Ry :3P 002: 3P -8.811654768 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.809 0.000 0.000 143.809 :1S 003: 1S -1169.979405963 Ry :2S 003: 2S -157.590213165 Ry :2PP003: 2P* -143.328450652 Ry :2P 003: 2P -138.300443098 Ry :3S 003: 3S -23.588909732 Ry :3PP003: 3P* -18.410131383 Ry :3P 003: 3P -17.639363239 Ry :3DD003: 3D* -8.552536387 Ry :3D 003: 3D -8.418040536 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733490666 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946936 0.000000 14883.124206 14889.071142 :RTO002: 2 38.930611 0.000000 34991.547981 35030.478592 :RTO003: 3 135.808934 0.000000 59854.015143 59989.824077 :RTO004: 4 23.399054 0.000000 439.210900 462.609954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380372 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175111 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379650 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966779 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000573 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000158 :DIS : CHARGE DISTANCE ( 0.0008750 for atom 1 spin 1) 0.0003090 :BIG check (qbig,qrms,qtot) 0.292D-03 0.326D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15058 DISTAN 0.0000741 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002433 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.7524 Expected 0.0336 Next 0.0352 All 0.7503 :INFO : Bounds 0.125D+00 0.200D+00 0.284D+01 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 4.510 RED 0.752 PRED 0.034 NEXT 0.035 :INFO : DMIXM and Projections 0.125D+00 0.352D-01 :DIRP : |BROYD|= 0.628D-04 |PRATT|= 0.161D-03 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.267D-03 |PRATT|= 0.128D-02 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531923 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379659 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.733247 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.772 0.000 0.000 174.772 partial forces :FOR003: 3.ATOM 1.746 0.000 0.000 1.746 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.772 partial forces :FCA003: 3.ATOM 0.000 0.000 1.746 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.772000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.746000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE894:894. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.78279 *10**21 V / m**2 V20 TOT/SRF= 0.67792 -0.03298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39140 0.00000 0.00000 -0.39140 0.00000 0.00000 0.00000 -0.39140 0.00000 0.00000 -0.39140 0.00000 0.00000 0.00000 0.78279 0.00000 0.00000 0.78279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77902 *10**21 V / m**2 V20 TOT/SRF= -2.40671 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38951 0.00000 0.00000 1.38951 0.00000 0.00000 0.00000 1.38951 0.00000 0.00000 1.38951 0.00000 0.00000 0.00000 -2.77902 0.00000 0.00000 -2.77902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83969 *10**21 V / m**2 V20 TOT/SRF= -1.59322 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 0.00000 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 0.00000 0.00000 0.00000 -1.83969 0.00000 0.00000 -1.83969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68011 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68011 0.00000 0.00000 1.68011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.780 0.000 0.000 778.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.069 0.000 0.000 -142.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437790E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437790E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638166E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638166E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171029E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171029E-01 :DEN : DENSITY INTEGRALS = -11403.541566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45132 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21457 -0.45132 -0.76324 v5,v5c,v5x -0.36609 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833677 -3.4833677 -3.4786593 -3.4786593 -3.4732045 :EIG00006: -3.4721892 -2.0988568 -2.0987901 -2.0979377 -2.0979092 :EIG00011: -2.0978113 -2.0978113 -2.0977575 -2.0977575 -2.0965586 :EIG00016: -2.0965511 -2.0873016 -2.0827013 -1.3188705 -1.2844836 :EIG00021: -0.7669742 -0.7669742 -0.7627363 -0.7592324 -0.7592324 :EIG00026: -0.7489173 -0.4059144 -0.3169264 0.0155960 0.0182269 :EIG00031: 0.0182269 0.0390793 0.1086090 0.1086090 0.1356436 :EIG00036: 0.1763964 0.2074600 0.2074600 0.2527596 0.2775729 :EIG00041: 0.2775729 0.3559126 0.3927284 0.3953331 0.4224070 :EIG00046: 0.4224070 0.4391958 0.5192387 0.6255734 0.6255734 :EIG00051: 0.6770572 0.6781894 0.7128580 0.7233963 0.8581422 :EIG00056: 0.8862834 0.9141145 0.9264308 0.9315071 0.9534743 :EIG00061: 0.9534743 0.9553190 0.9752160 0.9752160 1.0668271 :EIG00066: 1.0668271 1.0899680 1.1744040 1.2648348 1.2648348 :EIG00071: 1.2708233 1.3247924 1.4001885 1.4472854 1.4523076 :EIG00076: 1.4523076 1.4640459 1.4640459 1.5430412 1.6150198 :EIG00081: 1.6231913 1.7366700 1.7366700 1.7552172 1.8074260 :EIG00086: 1.8136899 1.8136899 1.8222782 1.8752925 1.9959425 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200738 0.240889 2.00000000 :BAN00039: 39 0.215636 0.297618 2.00000000 :BAN00040: 40 0.234511 0.297618 2.00000000 :BAN00041: 41 0.267208 0.324686 2.00000000 :BAN00042: 42 0.298429 0.357596 2.00000000 :BAN00043: 43 0.304967 0.395331 2.00000000 :BAN00044: 44 0.304967 0.399565 2.00000000 :BAN00045: 45 0.357547 0.422585 1.93174215 :BAN00046: 46 0.358750 0.422585 1.90218749 :BAN00047: 47 0.379290 0.521392 0.08627891 :BAN00048: 48 0.379290 0.534179 0.07980656 :BAN00049: 49 0.464673 0.625573 0.00000000 :BAN00050: 50 0.464673 0.625573 0.00000000 :BAN00051: 51 0.661986 0.781360 0.00000000 :BAN00052: 52 0.678189 0.807571 0.00000000 :BAN00053: 53 0.712858 0.835232 0.00000000 Energy to separate low and high energystates: -0.04897 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90465 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1887 0.0269 2.1228 4.3115 0.0000 1.3044 1.2687 1.1720 2.4437 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1145 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.780553 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0156 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1972 1.6000 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.755957 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.813323 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616082 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156770077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378792794 Ry :2S 001: 2S -59.303321484 Ry :2PP001: 2P* -51.005513071 Ry :2P 001: 2P -50.088091976 Ry :3S 001: 3S -5.971873441 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.974 0.000 0.000 -603.974 :1S 002: 1S -860.201315459 Ry :2S 002: 2S -108.334397811 Ry :2PP002: 2P* -96.690857103 Ry :2P 002: 2P -94.003585030 Ry :3S 002: 3S -13.091723362 Ry :3PP002: 3P* -9.180694234 Ry :3P 002: 3P -8.811654706 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.812 0.000 0.000 143.812 :1S 003: 1S -1169.979403303 Ry :2S 003: 2S -157.590210569 Ry :2PP003: 2P* -143.328448043 Ry :2P 003: 2P -138.300440491 Ry :3S 003: 3S -23.588907326 Ry :3PP003: 3P* -18.410128975 Ry :3P 003: 3P -17.639360836 Ry :3DD003: 3D* -8.552533977 Ry :3D 003: 3D -8.418038127 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733493090 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946960 0.000000 14883.124179 14889.071140 :RTO002: 2 38.930601 0.000000 34991.548002 35030.478603 :RTO003: 3 135.808892 0.000000 59854.015137 59989.824028 :RTO004: 4 23.399063 0.000000 439.210903 462.609966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380327 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531923 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379659 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000162 :DIS : CHARGE DISTANCE ( 0.0008169 for atom 1 spin 1) 0.0002894 :BIG check (qbig,qrms,qtot) 0.272D-03 0.305D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15058 DISTAN 0.0000704 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002283 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9436 Expected 0.0352 Next 0.0194 All 0.9383 :INFO : Bounds 0.133D+00 0.200D+00 0.515D+01 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 4.673 RED 0.944 PRED 0.035 NEXT 0.019 :INFO : DMIXM and Projections 0.133D+00 0.194D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.169D-03 ANGLE= 56.8 DEGREES :DIRB : |BROYD|= 0.582D-03 |PRATT|= 0.128D-02 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379670 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.733259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.806 0.000 0.000 174.806 partial forces :FOR003: 3.ATOM 1.743 0.000 0.000 1.743 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.806 partial forces :FCA003: 3.ATOM 0.000 0.000 1.743 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.806000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.743000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE895:895. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40782E+00 :EFG001: EFG = 0.77850 *10**21 V / m**2 V20 TOT/SRF= 0.67420 -0.03299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38925 0.00000 0.00000 -0.38925 0.00000 0.00000 0.00000 -0.38925 0.00000 0.00000 -0.38925 0.00000 0.00000 0.00000 0.77850 0.00000 0.00000 0.77850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77888 *10**21 V / m**2 V20 TOT/SRF= -2.40658 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38944 0.00000 0.00000 1.38944 0.00000 0.00000 0.00000 1.38944 0.00000 0.00000 1.38944 0.00000 0.00000 0.00000 -2.77888 0.00000 0.00000 -2.77888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.84010 *10**21 V / m**2 V20 TOT/SRF= -1.59357 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92005 0.00000 0.00000 0.92005 0.00000 0.00000 0.00000 0.92005 0.00000 0.00000 0.92005 0.00000 0.00000 0.00000 -1.84010 0.00000 0.00000 -1.84010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68020 *10**21 V / m**2 V20 TOT/SRF= 1.45510 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68020 0.00000 0.00000 1.68020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.115 0.000 0.000 779.115 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.136 0.000 0.000 -142.136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437727E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437727E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638116E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :DEN : DENSITY INTEGRALS = -11403.541123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45134 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21459 -0.45134 -0.76325 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833956 -3.4833956 -3.4786872 -3.4786872 -3.4732144 :EIG00006: -3.4721991 -2.0988577 -2.0987911 -2.0979386 -2.0979101 :EIG00011: -2.0978124 -2.0978124 -2.0977586 -2.0977586 -2.0965598 :EIG00016: -2.0965523 -2.0872954 -2.0826951 -1.3188651 -1.2844782 :EIG00021: -0.7669680 -0.7669680 -0.7627308 -0.7592261 -0.7592261 :EIG00026: -0.7489119 -0.4059207 -0.3169301 0.0156002 0.0182325 :EIG00031: 0.0182325 0.0390848 0.1086142 0.1086142 0.1356381 :EIG00036: 0.1763821 0.2074482 0.2074482 0.2527337 0.2775628 :EIG00041: 0.2775628 0.3559015 0.3927205 0.3953048 0.4223933 :EIG00046: 0.4223933 0.4391670 0.5192358 0.6255667 0.6255667 :EIG00051: 0.6770574 0.6781885 0.7128600 0.7233830 0.8581446 :EIG00056: 0.8862893 0.9141179 0.9264364 0.9315023 0.9534722 :EIG00061: 0.9534722 0.9553216 0.9752176 0.9752176 1.0668283 :EIG00066: 1.0668283 1.0899680 1.1744032 1.2648350 1.2648350 :EIG00071: 1.2708218 1.3247955 1.4001817 1.4472821 1.4523024 :EIG00076: 1.4523024 1.4640470 1.4640470 1.5430342 1.6150184 :EIG00081: 1.6231914 1.7366693 1.7366693 1.7552173 1.8074269 :EIG00086: 1.8136888 1.8136888 1.8222802 1.8752904 1.9959438 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200726 0.240881 2.00000000 :BAN00039: 39 0.215625 0.297607 2.00000000 :BAN00040: 40 0.234500 0.297607 2.00000000 :BAN00041: 41 0.267197 0.324664 2.00000000 :BAN00042: 42 0.298412 0.357584 2.00000000 :BAN00043: 43 0.304960 0.395303 2.00000000 :BAN00044: 44 0.304960 0.399558 2.00000000 :BAN00045: 45 0.357534 0.422571 1.93174293 :BAN00046: 46 0.358736 0.422571 1.90218532 :BAN00047: 47 0.379273 0.521384 0.08627080 :BAN00048: 48 0.379273 0.534172 0.07980095 :BAN00049: 49 0.464653 0.625567 0.00000000 :BAN00050: 50 0.464653 0.625567 0.00000000 :BAN00051: 51 0.661989 0.781358 0.00000000 :BAN00052: 52 0.678188 0.807570 0.00000000 :BAN00053: 53 0.712860 0.835229 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90464 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1888 0.0269 2.1228 4.3115 0.0000 1.3043 1.2687 1.1720 2.4437 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1147 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.785730 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0156 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.6000 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.755269 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538185 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813255 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616149 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157220652 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378801218 Ry :2S 001: 2S -59.303337588 Ry :2PP001: 2P* -51.005528218 Ry :2P 001: 2P -50.088107207 Ry :3S 001: 3S -5.971895605 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.178 0.000 0.000 -604.178 :1S 002: 1S -860.201316714 Ry :2S 002: 2S -108.334398698 Ry :2PP002: 2P* -96.690858033 Ry :2P 002: 2P -94.003585955 Ry :3S 002: 3S -13.091724334 Ry :3PP002: 3P* -9.180695219 Ry :3P 002: 3P -8.811655700 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.860 0.000 0.000 143.860 :1S 003: 1S -1169.979396463 Ry :2S 003: 2S -157.590203779 Ry :2PP003: 2P* -143.328441242 Ry :2P 003: 2P -138.300433692 Ry :3S 003: 3S -23.588900793 Ry :3PP003: 3P* -18.410122440 Ry :3P 003: 3P -17.639354309 Ry :3DD003: 3D* -8.552527436 Ry :3D 003: 3D -8.418031588 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733490217 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947044 0.000000 14883.124035 14889.071080 :RTO002: 2 38.930597 0.000000 34991.547961 35030.478557 :RTO003: 3 135.808802 0.000000 59854.015132 59989.823935 :RTO004: 4 23.399070 0.000000 439.210906 462.609976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1865899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380224 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379670 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002332 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000165 :DIS : CHARGE DISTANCE ( 0.0006994 for atom 1 spin 1) 0.0002482 :BIG check (qbig,qrms,qtot) 0.233D-03 0.261D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15059 DISTAN 0.0000611 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001967 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.585D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.8648 Expected 0.0194 Next 0.1009 All 0.8620 :INFO : Bounds 0.154D+00 0.200D+00 0.991D+00 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 5.852 RED 0.865 PRED 0.019 NEXT 0.101 :INFO : DMIXM and Projections 0.154D+00 0.101D+00 :DIRP : |BROYD|= 0.931D-03 |PRATT|= 0.213D-03 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.359D-02 |PRATT|= 0.129D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175395 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379747 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.733288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.937 0.000 0.000 174.937 partial forces :FOR003: 3.ATOM 1.724 0.000 0.000 1.724 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.937 partial forces :FCA003: 3.ATOM 0.000 0.000 1.724 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.724000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE896:896. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.76472 *10**21 V / m**2 V20 TOT/SRF= 0.66227 -0.03305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38236 0.00000 0.00000 -0.38236 0.00000 0.00000 0.00000 -0.38236 0.00000 0.00000 -0.38236 0.00000 0.00000 0.00000 0.76472 0.00000 0.00000 0.76472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78180 *10**21 V / m**2 V20 TOT/SRF= -2.40911 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39090 0.00000 0.00000 1.39090 0.00000 0.00000 0.00000 1.39090 0.00000 0.00000 1.39090 0.00000 0.00000 0.00000 -2.78180 0.00000 0.00000 -2.78180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83878 *10**21 V / m**2 V20 TOT/SRF= -1.59243 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91939 0.00000 0.00000 0.91939 0.00000 0.00000 0.00000 0.91939 0.00000 0.00000 0.91939 0.00000 0.00000 0.00000 -1.83878 0.00000 0.00000 -1.83878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67979 *10**21 V / m**2 V20 TOT/SRF= 1.45475 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83990 0.00000 0.00000 -0.83990 0.00000 0.00000 0.00000 -0.83990 0.00000 0.00000 -0.83990 0.00000 0.00000 0.00000 1.67979 0.00000 0.00000 1.67979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.162 0.000 0.000 780.162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.314 0.000 0.000 -142.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436187E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637831E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637831E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171015E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171015E-01 :DEN : DENSITY INTEGRALS = -11403.538807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45146 -0.76326 v5,v5c,v5x -0.36605 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835483 -3.4835483 -3.4788403 -3.4788403 -3.4732682 :EIG00006: -3.4722530 -2.0988572 -2.0987906 -2.0979378 -2.0979092 :EIG00011: -2.0978110 -2.0978110 -2.0977572 -2.0977572 -2.0965579 :EIG00016: -2.0965504 -2.0872658 -2.0826657 -1.3188332 -1.2844461 :EIG00021: -0.7669382 -0.7669382 -0.7627043 -0.7591964 -0.7591964 :EIG00026: -0.7488857 -0.4059462 -0.3169443 0.0156252 0.0182642 :EIG00031: 0.0182642 0.0391167 0.1086455 0.1086455 0.1356125 :EIG00036: 0.1763104 0.2073882 0.2073882 0.2525969 0.2775137 :EIG00041: 0.2775137 0.3558448 0.3926796 0.3951531 0.4223224 :EIG00046: 0.4223224 0.4390113 0.5192224 0.6255304 0.6255304 :EIG00051: 0.6770578 0.6781880 0.7128707 0.7233171 0.8581575 :EIG00056: 0.8863162 0.9141353 0.9264622 0.9314805 0.9534623 :EIG00061: 0.9534623 0.9553368 0.9752270 0.9752270 1.0668349 :EIG00066: 1.0668349 1.0899706 1.1744002 1.2648371 1.2648371 :EIG00071: 1.2708151 1.3248142 1.4001466 1.4472678 1.4522788 :EIG00076: 1.4522788 1.4640536 1.4640536 1.5430075 1.6150117 :EIG00081: 1.6231938 1.7366683 1.7366683 1.7552153 1.8074342 :EIG00086: 1.8136854 1.8136854 1.8222894 1.8752858 1.9959528 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200670 0.240840 2.00000000 :BAN00039: 39 0.215564 0.297559 2.00000000 :BAN00040: 40 0.234445 0.297559 2.00000000 :BAN00041: 41 0.267139 0.324546 2.00000000 :BAN00042: 42 0.298323 0.357526 2.00000000 :BAN00043: 43 0.304921 0.395151 2.00000000 :BAN00044: 44 0.304921 0.399520 2.00000000 :BAN00045: 45 0.357461 0.422501 1.93181886 :BAN00046: 46 0.358664 0.422501 1.90214453 :BAN00047: 47 0.379182 0.521338 0.08625090 :BAN00048: 48 0.379182 0.534136 0.07978570 :BAN00049: 49 0.464544 0.625530 0.00000000 :BAN00050: 50 0.464544 0.625530 0.00000000 :BAN00051: 51 0.662004 0.781346 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712871 0.835214 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053912 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3042 1.2692 1.1723 2.4438 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1153 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.814143 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5998 0.2169 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.750993 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538135 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812697 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496675 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616535 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159446113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6288535933 = 26.2368962554 sum_i Sigma_oo(i)*n(i)/2= 82.3141647422 *n/2= 82.3691359153 :EORB -0.696808710122 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378873293 Ry :2S 001: 2S -59.303434513 Ry :2PP001: 2P* -51.005621781 Ry :2P 001: 2P -50.088201074 Ry :3S 001: 3S -5.972017266 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.829 0.000 0.000 -604.829 :1S 002: 1S -860.201312838 Ry :2S 002: 2S -108.334395585 Ry :2PP002: 2P* -96.690854818 Ry :2P 002: 2P -94.003582753 Ry :3S 002: 3S -13.091722476 Ry :3PP002: 3P* -9.180693449 Ry :3P 002: 3P -8.811653994 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.986 0.000 0.000 143.986 :1S 003: 1S -1169.979362492 Ry :2S 003: 2S -157.590170401 Ry :2PP003: 2P* -143.328407738 Ry :2P 003: 2P -138.300400210 Ry :3S 003: 3S -23.588868906 Ry :3PP003: 3P* -18.410090536 Ry :3P 003: 3P -17.639322439 Ry :3DD003: 3D* -8.552495503 Ry :3D 003: 3D -8.417999669 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733459204 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947430 0.000000 14883.123896 14889.071326 :RTO002: 2 38.930477 0.000000 34991.548393 35030.478870 :RTO003: 3 135.808350 0.000000 59854.015074 59989.823423 :RTO004: 4 23.399055 0.000000 439.210907 462.609963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175561 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379721 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530366 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175395 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379747 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000050 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0000536 for atom 1 spin 1) 0.0000231 :BIG check (qbig,qrms,qtot) 0.179D-04 0.209D-04 0.231D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0000210 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000157 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.2496 Expected 0.1009 Next 0.8132 All 0.0929 :INFO : Bounds 0.308D+00 0.200D+00 0.123D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 5.032 RED 0.250 PRED 0.101 NEXT 0.813 :INFO : DMIXM and Projections 0.123D+00 0.813D+00 :DIRP : |BROYD|= 0.701D-04 |PRATT|= 0.502D-04 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.951D-04 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175417 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379741 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.733447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.333 0.000 0.000 175.333 partial forces :FOR003: 3.ATOM 1.672 0.000 0.000 1.672 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.333 partial forces :FCA003: 3.ATOM 0.000 0.000 1.672 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.672000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE897:897. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.76236 *10**21 V / m**2 V20 TOT/SRF= 0.66023 -0.03306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38118 0.00000 0.00000 -0.38118 0.00000 0.00000 0.00000 -0.38118 0.00000 0.00000 -0.38118 0.00000 0.00000 0.00000 0.76236 0.00000 0.00000 0.76236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78190 *10**21 V / m**2 V20 TOT/SRF= -2.40920 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39095 0.00000 0.00000 1.39095 0.00000 0.00000 0.00000 1.39095 0.00000 0.00000 1.39095 0.00000 0.00000 0.00000 -2.78190 0.00000 0.00000 -2.78190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83884 *10**21 V / m**2 V20 TOT/SRF= -1.59248 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91942 0.00000 0.00000 0.91942 0.00000 0.00000 0.00000 0.91942 0.00000 0.00000 0.91942 0.00000 0.00000 0.00000 -1.83884 0.00000 0.00000 -1.83884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67987 *10**21 V / m**2 V20 TOT/SRF= 1.45481 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83994 0.00000 0.00000 -0.83994 0.00000 0.00000 0.00000 -0.83994 0.00000 0.00000 -0.83994 0.00000 0.00000 0.00000 1.67987 0.00000 0.00000 1.67987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.064 0.000 0.000 780.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.293 0.000 0.000 -142.293 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637844E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637844E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171021E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171021E-01 :DEN : DENSITY INTEGRALS = -11403.538581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45146 -0.76326 v5,v5c,v5x -0.36605 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835541 -3.4835541 -3.4788461 -3.4788461 -3.4732679 :EIG00006: -3.4722527 -2.0988561 -2.0987895 -2.0979367 -2.0979082 :EIG00011: -2.0978100 -2.0978100 -2.0977562 -2.0977562 -2.0965570 :EIG00016: -2.0965495 -2.0872663 -2.0826661 -1.3188333 -1.2844462 :EIG00021: -0.7669386 -0.7669386 -0.7627047 -0.7591967 -0.7591967 :EIG00026: -0.7488861 -0.4059457 -0.3169437 0.0156250 0.0182640 :EIG00031: 0.0182640 0.0391166 0.1086454 0.1086454 0.1356123 :EIG00036: 0.1763082 0.2073876 0.2073876 0.2525923 0.2775135 :EIG00041: 0.2775135 0.3558448 0.3926793 0.3951475 0.4223211 :EIG00046: 0.4223211 0.4390054 0.5192217 0.6255300 0.6255300 :EIG00051: 0.6770581 0.6781881 0.7128715 0.7233152 0.8581573 :EIG00056: 0.8863159 0.9141352 0.9264621 0.9314804 0.9534620 :EIG00061: 0.9534620 0.9553366 0.9752270 0.9752270 1.0668347 :EIG00066: 1.0668347 1.0899711 1.1743996 1.2648367 1.2648367 :EIG00071: 1.2708150 1.3248139 1.4001460 1.4472684 1.4522783 :EIG00076: 1.4522783 1.4640534 1.4640534 1.5430076 1.6150117 :EIG00081: 1.6231937 1.7366682 1.7366682 1.7552144 1.8074341 :EIG00086: 1.8136852 1.8136852 1.8222896 1.8752861 1.9959522 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200669 0.240839 2.00000000 :BAN00039: 39 0.215564 0.297558 2.00000000 :BAN00040: 40 0.234444 0.297558 2.00000000 :BAN00041: 41 0.267138 0.324542 2.00000000 :BAN00042: 42 0.298321 0.357526 2.00000000 :BAN00043: 43 0.304920 0.395146 2.00000000 :BAN00044: 44 0.304920 0.399519 2.00000000 :BAN00045: 45 0.357460 0.422499 1.93181829 :BAN00046: 46 0.358663 0.422499 1.90214384 :BAN00047: 47 0.379180 0.521337 0.08625082 :BAN00048: 48 0.379180 0.534134 0.07978704 :BAN00049: 49 0.464541 0.625530 0.00000000 :BAN00050: 50 0.464541 0.625530 0.00000000 :BAN00051: 51 0.662004 0.781346 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712872 0.835213 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2667 1.1732 2.4438 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.736123 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6002 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.773711 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538183 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804301 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496701 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616702 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157689373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378881500 Ry :2S 001: 2S -59.303442032 Ry :2PP001: 2P* -51.005629453 Ry :2P 001: 2P -50.088208730 Ry :3S 001: 3S -5.972021183 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.768 0.000 0.000 -604.768 :1S 002: 1S -860.201312072 Ry :2S 002: 2S -108.334394899 Ry :2PP002: 2P* -96.690854129 Ry :2P 002: 2P -94.003582065 Ry :3S 002: 3S -13.091721486 Ry :3PP002: 3P* -9.180692452 Ry :3P 002: 3P -8.811652988 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.971 0.000 0.000 143.971 :1S 003: 1S -1169.979362923 Ry :2S 003: 2S -157.590170868 Ry :2PP003: 2P* -143.328408197 Ry :2P 003: 2P -138.300400670 Ry :3S 003: 3S -23.588869484 Ry :3PP003: 3P* -18.410091112 Ry :3P 003: 3P -17.639323016 Ry :3DD003: 3D* -8.552496072 Ry :3D 003: 3D -8.418000238 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733457949 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946725 0.000000 14883.123941 14889.070666 :RTO002: 2 38.931672 0.000000 34991.548326 35030.479998 :RTO003: 3 135.808747 0.000000 59854.015072 59989.823819 :RTO004: 4 23.399074 0.000000 439.210906 462.609979 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179730 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380207 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175417 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379741 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000388 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000291 :DIS : CHARGE DISTANCE ( 0.0006289 for atom 1 spin 1) 0.0002741 :BIG check (qbig,qrms,qtot) 0.210D-03 0.264D-03 0.274D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001679 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002093 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 11.0055 Expected 0.8132 Next 0.0653 All 12.2062 :INFO : Bounds 0.615D-01 0.200D+00 0.153D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.752 RED 11.006 PRED 0.813 NEXT 0.065 :INFO : DMIXM and Projections 0.615D-01 0.653D-01 :DIRP : |BROYD|= 0.214D-04 |PRATT|= 0.190D-03 ANGLE= 69.2 DEGREES :DIRB : |BROYD|= 0.619D-04 |PRATT|= 0.572D-03 ANGLE= 61.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175432 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.296 0.000 0.000 175.296 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 1.678 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.296 partial forces :FCA003: 3.ATOM 0.000 0.000 1.678 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.296000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.678000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE898:898. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.76218 *10**21 V / m**2 V20 TOT/SRF= 0.66006 -0.03306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38109 0.00000 0.00000 -0.38109 0.00000 0.00000 0.00000 -0.38109 0.00000 0.00000 -0.38109 0.00000 0.00000 0.00000 0.76218 0.00000 0.00000 0.76218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78188 *10**21 V / m**2 V20 TOT/SRF= -2.40918 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39094 0.00000 0.00000 1.39094 0.00000 0.00000 0.00000 1.39094 0.00000 0.00000 1.39094 0.00000 0.00000 0.00000 -2.78188 0.00000 0.00000 -2.78188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83878 *10**21 V / m**2 V20 TOT/SRF= -1.59243 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91939 0.00000 0.00000 0.91939 0.00000 0.00000 0.00000 0.91939 0.00000 0.00000 0.91939 0.00000 0.00000 0.00000 -1.83878 0.00000 0.00000 -1.83878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67985 *10**21 V / m**2 V20 TOT/SRF= 1.45479 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83992 0.00000 0.00000 -0.83992 0.00000 0.00000 0.00000 -0.83992 0.00000 0.00000 -0.83992 0.00000 0.00000 0.00000 1.67985 0.00000 0.00000 1.67985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.210 0.000 0.000 780.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.342 0.000 0.000 -142.342 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436096E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637835E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637835E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171020E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171020E-01 :DEN : DENSITY INTEGRALS = -11403.538644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21473 -0.45147 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835584 -3.4835584 -3.4788504 -3.4788504 -3.4732698 :EIG00006: -3.4722546 -2.0988572 -2.0987906 -2.0979378 -2.0979093 :EIG00011: -2.0978111 -2.0978111 -2.0977573 -2.0977573 -2.0965581 :EIG00016: -2.0965506 -2.0872639 -2.0826637 -1.3188291 -1.2844419 :EIG00021: -0.7669360 -0.7669360 -0.7627027 -0.7591942 -0.7591942 :EIG00026: -0.7488840 -0.4059488 -0.3169457 0.0156285 0.0182682 :EIG00031: 0.0182682 0.0391207 0.1086496 0.1086496 0.1356104 :EIG00036: 0.1763048 0.2073845 0.2073845 0.2525869 0.2775103 :EIG00041: 0.2775103 0.3558423 0.3926778 0.3951425 0.4223178 :EIG00046: 0.4223178 0.4390005 0.5192214 0.6255285 0.6255285 :EIG00051: 0.6770584 0.6781876 0.7128722 0.7233120 0.8581584 :EIG00056: 0.8863184 0.9141368 0.9264643 0.9314789 0.9534612 :EIG00061: 0.9534612 0.9553380 0.9752275 0.9752275 1.0668355 :EIG00066: 1.0668355 1.0899712 1.1743998 1.2648371 1.2648371 :EIG00071: 1.2708145 1.3248152 1.4001440 1.4472665 1.4522766 :EIG00076: 1.4522766 1.4640544 1.4640544 1.5430045 1.6150114 :EIG00081: 1.6231938 1.7366680 1.7366680 1.7552155 1.8074345 :EIG00086: 1.8136850 1.8136850 1.8222905 1.8752853 1.9959530 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200666 0.240837 2.00000000 :BAN00039: 39 0.215561 0.297555 2.00000000 :BAN00040: 40 0.234441 0.297555 2.00000000 :BAN00041: 41 0.267134 0.324538 2.00000000 :BAN00042: 42 0.298317 0.357523 2.00000000 :BAN00043: 43 0.304918 0.395141 2.00000000 :BAN00044: 44 0.304918 0.399518 2.00000000 :BAN00045: 45 0.357457 0.422496 1.93176694 :BAN00046: 46 0.358660 0.422496 1.90219817 :BAN00047: 47 0.379177 0.521335 0.08624899 :BAN00048: 48 0.379177 0.534133 0.07978589 :BAN00049: 49 0.464537 0.625529 0.00000000 :BAN00050: 50 0.464537 0.625529 0.00000000 :BAN00051: 51 0.662005 0.781345 0.00000000 :BAN00052: 52 0.678188 0.807568 0.00000000 :BAN00053: 53 0.712872 0.835213 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2667 1.1732 2.4438 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.736751 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6002 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.773570 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538181 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804259 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616734 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157738078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378881004 Ry :2S 001: 2S -59.303442275 Ry :2PP001: 2P* -51.005629556 Ry :2P 001: 2P -50.088208847 Ry :3S 001: 3S -5.972024522 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.851 0.000 0.000 -604.851 :1S 002: 1S -860.201312800 Ry :2S 002: 2S -108.334395706 Ry :2PP002: 2P* -96.690854923 Ry :2P 002: 2P -94.003582859 Ry :3S 002: 3S -13.091722512 Ry :3PP002: 3P* -9.180693485 Ry :3P 002: 3P -8.811654028 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.008 0.000 0.000 144.008 :1S 003: 1S -1169.979360594 Ry :2S 003: 2S -157.590168510 Ry :2PP003: 2P* -143.328405845 Ry :2P 003: 2P -138.300398317 Ry :3S 003: 3S -23.588867060 Ry :3PP003: 3P* -18.410088689 Ry :3P 003: 3P -17.639320592 Ry :3DD003: 3D* -8.552493652 Ry :3D 003: 3D -8.417997818 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733453211 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946754 0.000000 14883.123887 14889.070641 :RTO002: 2 38.931685 0.000000 34991.548340 35030.480025 :RTO003: 3 135.808726 0.000000 59854.015074 59989.823800 :RTO004: 4 23.399069 0.000000 439.210905 462.609975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863406 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380186 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175432 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003940 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000371 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000276 :DIS : CHARGE DISTANCE ( 0.0006122 for atom 1 spin 1) 0.0002677 :BIG check (qbig,qrms,qtot) 0.204D-03 0.258D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001665 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002068 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9897 Expected 0.0653 Next 0.0382 All 0.9883 :INFO : Bounds 0.622D-01 0.200D+00 0.262D+01 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 4.509 RED 0.990 PRED 0.065 NEXT 0.038 :INFO : DMIXM and Projections 0.622D-01 0.382D-01 :DIRP : |BROYD|= 0.967D-04 |PRATT|= 0.181D-03 ANGLE= 92.6 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.569D-03 ANGLE= 109.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379736 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.359 0.000 0.000 175.359 partial forces :FOR003: 3.ATOM 1.666 0.000 0.000 1.666 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.359 partial forces :FCA003: 3.ATOM 0.000 0.000 1.666 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.359000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.666000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE899:899. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.76223 *10**21 V / m**2 V20 TOT/SRF= 0.66011 -0.03304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38112 0.00000 0.00000 -0.38112 0.00000 0.00000 0.00000 -0.38112 0.00000 0.00000 -0.38112 0.00000 0.00000 0.00000 0.76223 0.00000 0.00000 0.76223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78209 *10**21 V / m**2 V20 TOT/SRF= -2.40936 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39104 0.00000 0.00000 1.39104 0.00000 0.00000 0.00000 1.39104 0.00000 0.00000 1.39104 0.00000 0.00000 0.00000 -2.78209 0.00000 0.00000 -2.78209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83893 *10**21 V / m**2 V20 TOT/SRF= -1.59256 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91947 0.00000 0.00000 0.91947 0.00000 0.00000 0.00000 0.91947 0.00000 0.00000 0.91947 0.00000 0.00000 0.00000 -1.83893 0.00000 0.00000 -1.83893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67994 *10**21 V / m**2 V20 TOT/SRF= 1.45487 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 1.67994 0.00000 0.00000 1.67994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.657 0.000 0.000 779.657 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.189 0.000 0.000 -142.189 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436046E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436046E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637885E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637885E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171028E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171028E-01 :DEN : DENSITY INTEGRALS = -11403.538106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21471 -0.45144 -0.76326 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835502 -3.4835502 -3.4788422 -3.4788422 -3.4732694 :EIG00006: -3.4722541 -2.0988548 -2.0987882 -2.0979354 -2.0979069 :EIG00011: -2.0978087 -2.0978087 -2.0977549 -2.0977549 -2.0965557 :EIG00016: -2.0965481 -2.0872711 -2.0826709 -1.3188390 -1.2844520 :EIG00021: -0.7669437 -0.7669437 -0.7627087 -0.7592018 -0.7592018 :EIG00026: -0.7488900 -0.4059397 -0.3169400 0.0156201 0.0182583 :EIG00031: 0.0182583 0.0391108 0.1086398 0.1086398 0.1356151 :EIG00036: 0.1763136 0.2073917 0.2073917 0.2525997 0.2775185 :EIG00041: 0.2775185 0.3558464 0.3926794 0.3951536 0.4223248 :EIG00046: 0.4223248 0.4390111 0.5192217 0.6255308 0.6255308 :EIG00051: 0.6770567 0.6781890 0.7128704 0.7233199 0.8581550 :EIG00056: 0.8863108 0.9141318 0.9264575 0.9314828 0.9534634 :EIG00061: 0.9534634 0.9553339 0.9752261 0.9752261 1.0668333 :EIG00066: 1.0668333 1.0899709 1.1743993 1.2648358 1.2648358 :EIG00071: 1.2708154 1.3248110 1.4001492 1.4472720 1.4522812 :EIG00076: 1.4522812 1.4640514 1.4640514 1.5430136 1.6150119 :EIG00081: 1.6231938 1.7366686 1.7366686 1.7552122 1.8074331 :EIG00086: 1.8136854 1.8136854 1.8222876 1.8752873 1.9959502 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200675 0.240843 2.00000000 :BAN00039: 39 0.215568 0.297564 2.00000000 :BAN00040: 40 0.234447 0.297564 2.00000000 :BAN00041: 41 0.267143 0.324548 2.00000000 :BAN00042: 42 0.298326 0.357527 2.00000000 :BAN00043: 43 0.304920 0.395152 2.00000000 :BAN00044: 44 0.304920 0.399519 2.00000000 :BAN00045: 45 0.357462 0.422503 1.93181810 :BAN00046: 46 0.358665 0.422503 1.90214266 :BAN00047: 47 0.379183 0.521338 0.08625316 :BAN00048: 48 0.379183 0.534136 0.07978830 :BAN00049: 49 0.464544 0.625531 0.00000000 :BAN00050: 50 0.464544 0.625531 0.00000000 :BAN00051: 51 0.662002 0.781346 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712870 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2667 1.1732 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.734603 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0103 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6002 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.773879 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804395 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616666 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157685144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378894188 Ry :2S 001: 2S -59.303451862 Ry :2PP001: 2P* -51.005639805 Ry :2P 001: 2P -50.088219033 Ry :3S 001: 3S -5.972019727 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.531 0.000 0.000 -604.531 :1S 002: 1S -860.201311552 Ry :2S 002: 2S -108.334394393 Ry :2PP002: 2P* -96.690853632 Ry :2P 002: 2P -94.003581566 Ry :3S 002: 3S -13.091720322 Ry :3PP002: 3P* -9.180691264 Ry :3P 002: 3P -8.811651777 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.894 0.000 0.000 143.894 :1S 003: 1S -1169.979368026 Ry :2S 003: 2S -157.590175965 Ry :2PP003: 2P* -143.328413294 Ry :2P 003: 2P -138.300405767 Ry :3S 003: 3S -23.588874564 Ry :3PP003: 3P* -18.410096191 Ry :3P 003: 3P -17.639328094 Ry :3DD003: 3D* -8.552501148 Ry :3D 003: 3D -8.418005313 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733460981 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946666 0.000000 14883.124132 14889.070798 :RTO002: 2 38.931649 0.000000 34991.548260 35030.479909 :RTO003: 3 135.808792 0.000000 59854.015071 59989.823864 :RTO004: 4 23.399065 0.000000 439.210902 462.609968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522174 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179760 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380243 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379736 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004034 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000415 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000255 :DIS : CHARGE DISTANCE ( 0.0006593 for atom 1 spin 1) 0.0002825 :BIG check (qbig,qrms,qtot) 0.220D-03 0.274D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0001695 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002134 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.0250 Expected 0.0382 Next 0.0292 All 1.0306 :INFO : Bounds 0.604D-01 0.200D+00 0.342D+01 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 4.304 RED 1.025 PRED 0.038 NEXT 0.029 :INFO : DMIXM and Projections 0.604D-01 0.292D-01 :DIRP : |BROYD|= 0.497D-04 |PRATT|= 0.170D-03 ANGLE= 96.7 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.566D-03 ANGLE= 119.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379735 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.126 0.000 0.000 175.126 partial forces :FOR003: 3.ATOM 1.705 0.000 0.000 1.705 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.126 partial forces :FCA003: 3.ATOM 0.000 0.000 1.705 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.126000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.705000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE900:900. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.76258 *10**21 V / m**2 V20 TOT/SRF= 0.66042 -0.03304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38129 0.00000 0.00000 -0.38129 0.00000 0.00000 0.00000 -0.38129 0.00000 0.00000 -0.38129 0.00000 0.00000 0.00000 0.76258 0.00000 0.00000 0.76258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78185 *10**21 V / m**2 V20 TOT/SRF= -2.40915 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39092 0.00000 0.00000 1.39092 0.00000 0.00000 0.00000 1.39092 0.00000 0.00000 1.39092 0.00000 0.00000 0.00000 -2.78185 0.00000 0.00000 -2.78185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83916 *10**21 V / m**2 V20 TOT/SRF= -1.59276 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91958 0.00000 0.00000 0.91958 0.00000 0.00000 0.00000 0.91958 0.00000 0.00000 0.91958 0.00000 0.00000 0.00000 -1.83916 0.00000 0.00000 -1.83916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68000 *10**21 V / m**2 V20 TOT/SRF= 1.45492 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 1.68000 0.00000 0.00000 1.68000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.640 0.000 0.000 779.640 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.217 0.000 0.000 -142.217 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037256E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436156E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436156E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637905E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637905E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171031E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171031E-01 :DEN : DENSITY INTEGRALS = -11403.537959 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45144 -0.76326 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835479 -3.4835479 -3.4788399 -3.4788399 -3.4732730 :EIG00006: -3.4722578 -2.0988569 -2.0987902 -2.0979375 -2.0979089 :EIG00011: -2.0978108 -2.0978108 -2.0977569 -2.0977569 -2.0965577 :EIG00016: -2.0965502 -2.0872711 -2.0826709 -1.3188374 -1.2844502 :EIG00021: -0.7669437 -0.7669437 -0.7627086 -0.7592018 -0.7592018 :EIG00026: -0.7488898 -0.4059405 -0.3169411 0.0156214 0.0182598 :EIG00031: 0.0182598 0.0391123 0.1086415 0.1086415 0.1356142 :EIG00036: 0.1763146 0.2073909 0.2073909 0.2526021 0.2775178 :EIG00041: 0.2775178 0.3558444 0.3926777 0.3951564 0.4223241 :EIG00046: 0.4223241 0.4390138 0.5192216 0.6255298 0.6255298 :EIG00051: 0.6770560 0.6781886 0.7128699 0.7233205 0.8581548 :EIG00056: 0.8863108 0.9141315 0.9264574 0.9314824 0.9534635 :EIG00061: 0.9534635 0.9553338 0.9752259 0.9752259 1.0668332 :EIG00066: 1.0668332 1.0899703 1.1743995 1.2648357 1.2648357 :EIG00071: 1.2708148 1.3248106 1.4001492 1.4472714 1.4522811 :EIG00076: 1.4522811 1.4640514 1.4640514 1.5430130 1.6150117 :EIG00081: 1.6231938 1.7366684 1.7366684 1.7552130 1.8074329 :EIG00086: 1.8136851 1.8136851 1.8222873 1.8752864 1.9959497 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200675 0.240843 2.00000000 :BAN00039: 39 0.215567 0.297564 2.00000000 :BAN00040: 40 0.234447 0.297564 2.00000000 :BAN00041: 41 0.267143 0.324549 2.00000000 :BAN00042: 42 0.298326 0.357525 2.00000000 :BAN00043: 43 0.304920 0.395154 2.00000000 :BAN00044: 44 0.304920 0.399518 2.00000000 :BAN00045: 45 0.357461 0.422502 1.93176658 :BAN00046: 46 0.358664 0.422502 1.90219611 :BAN00047: 47 0.379182 0.521338 0.08625303 :BAN00048: 48 0.379182 0.534136 0.07978428 :BAN00049: 49 0.464545 0.625530 0.00000000 :BAN00050: 50 0.464545 0.625530 0.00000000 :BAN00051: 51 0.662002 0.781345 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712870 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2666 1.1732 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.732777 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0103 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6002 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.773960 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804424 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496701 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616682 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157703461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378897190 Ry :2S 001: 2S -59.303454376 Ry :2PP001: 2P* -51.005642429 Ry :2P 001: 2P -50.088221646 Ry :3S 001: 3S -5.972019460 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.518 0.000 0.000 -604.518 :1S 002: 1S -860.201313730 Ry :2S 002: 2S -108.334396520 Ry :2PP002: 2P* -96.690855763 Ry :2P 002: 2P -94.003583696 Ry :3S 002: 3S -13.091722421 Ry :3PP002: 3P* -9.180693353 Ry :3P 002: 3P -8.811653861 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.915 0.000 0.000 143.915 :1S 003: 1S -1169.979368404 Ry :2S 003: 2S -157.590176259 Ry :2PP003: 2P* -143.328413605 Ry :2P 003: 2P -138.300406075 Ry :3S 003: 3S -23.588874676 Ry :3PP003: 3P* -18.410096306 Ry :3P 003: 3P -17.639328206 Ry :3DD003: 3D* -8.552501268 Ry :3D 003: 3D -8.418005432 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733458021 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946660 0.000000 14883.124142 14889.070802 :RTO002: 2 38.931678 0.000000 34991.548200 35030.479878 :RTO003: 3 135.808797 0.000000 59854.015078 59989.823875 :RTO004: 4 23.399059 0.000000 439.210901 462.609960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179802 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380245 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379735 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000417 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0006685 for atom 1 spin 1) 0.0002853 :BIG check (qbig,qrms,qtot) 0.223D-03 0.277D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15053 DISTAN 0.0001704 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002169 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 1.0109 Expected 0.0292 Next 0.0283 All 1.0154 :INFO : Bounds 0.594D-01 0.200D+00 0.354D+01 0.594D-01 :DIRM : MEMORY 8/8 RESCALE 4.121 RED 1.011 PRED 0.029 NEXT 0.028 :INFO : DMIXM and Projections 0.594D-01 0.283D-01 :DIRP : |BROYD|= 0.906D-05 |PRATT|= 0.161D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.264D-04 |PRATT|= 0.564D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175379 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379735 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.122 0.000 0.000 175.122 partial forces :FOR003: 3.ATOM 1.698 0.000 0.000 1.698 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.122 partial forces :FCA003: 3.ATOM 0.000 0.000 1.698 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.122000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.698000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE901:901. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.76261 *10**21 V / m**2 V20 TOT/SRF= 0.66044 -0.03304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38131 0.00000 0.00000 -0.38131 0.00000 0.00000 0.00000 -0.38131 0.00000 0.00000 -0.38131 0.00000 0.00000 0.00000 0.76261 0.00000 0.00000 0.76261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78192 *10**21 V / m**2 V20 TOT/SRF= -2.40921 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39096 0.00000 0.00000 1.39096 0.00000 0.00000 0.00000 1.39096 0.00000 0.00000 1.39096 0.00000 0.00000 0.00000 -2.78192 0.00000 0.00000 -2.78192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83909 *10**21 V / m**2 V20 TOT/SRF= -1.59270 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91955 0.00000 0.00000 0.91955 0.00000 0.00000 0.00000 0.91955 0.00000 0.00000 0.91955 0.00000 0.00000 0.00000 -1.83909 0.00000 0.00000 -1.83909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67999 *10**21 V / m**2 V20 TOT/SRF= 1.45491 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67999 0.00000 0.00000 1.67999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.631 0.000 0.000 779.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.209 0.000 0.000 -142.209 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637904E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637904E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171031E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171031E-01 :DEN : DENSITY INTEGRALS = -11403.537979 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45144 -0.76326 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835481 -3.4835481 -3.4788402 -3.4788402 -3.4732726 :EIG00006: -3.4722574 -2.0988565 -2.0987898 -2.0979371 -2.0979085 :EIG00011: -2.0978104 -2.0978104 -2.0977565 -2.0977565 -2.0965573 :EIG00016: -2.0965498 -2.0872711 -2.0826710 -1.3188374 -1.2844503 :EIG00021: -0.7669437 -0.7669437 -0.7627087 -0.7592019 -0.7592019 :EIG00026: -0.7488899 -0.4059403 -0.3169408 0.0156214 0.0182597 :EIG00031: 0.0182597 0.0391122 0.1086414 0.1086414 0.1356143 :EIG00036: 0.1763146 0.2073911 0.2073911 0.2526018 0.2775179 :EIG00041: 0.2775179 0.3558447 0.3926779 0.3951561 0.4223242 :EIG00046: 0.4223242 0.4390135 0.5192217 0.6255299 0.6255299 :EIG00051: 0.6770561 0.6781887 0.7128700 0.7233205 0.8581548 :EIG00056: 0.8863108 0.9141315 0.9264573 0.9314825 0.9534635 :EIG00061: 0.9534635 0.9553339 0.9752259 0.9752259 1.0668332 :EIG00066: 1.0668332 1.0899704 1.1743995 1.2648357 1.2648357 :EIG00071: 1.2708149 1.3248106 1.4001492 1.4472715 1.4522811 :EIG00076: 1.4522811 1.4640514 1.4640514 1.5430132 1.6150117 :EIG00081: 1.6231938 1.7366684 1.7366684 1.7552128 1.8074329 :EIG00086: 1.8136851 1.8136851 1.8222873 1.8752865 1.9959498 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200675 0.240843 2.00000000 :BAN00039: 39 0.215568 0.297564 2.00000000 :BAN00040: 40 0.234447 0.297564 2.00000000 :BAN00041: 41 0.267143 0.324549 2.00000000 :BAN00042: 42 0.298326 0.357526 2.00000000 :BAN00043: 43 0.304920 0.395154 2.00000000 :BAN00044: 44 0.304920 0.399518 2.00000000 :BAN00045: 45 0.357461 0.422503 1.93182402 :BAN00046: 46 0.358664 0.422503 1.90214928 :BAN00047: 47 0.379182 0.521338 0.08625666 :BAN00048: 48 0.379182 0.534136 0.07978919 :BAN00049: 49 0.464545 0.625530 0.00000000 :BAN00050: 50 0.464545 0.625530 0.00000000 :BAN00051: 51 0.662002 0.781346 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712870 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2666 1.1732 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.732987 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0103 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6002 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.773940 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804416 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496700 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616680 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157695312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378897267 Ry :2S 001: 2S -59.303454248 Ry :2PP001: 2P* -51.005642320 Ry :2P 001: 2P -50.088221535 Ry :3S 001: 3S -5.972019478 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.512 0.000 0.000 -604.512 :1S 002: 1S -860.201313302 Ry :2S 002: 2S -108.334396131 Ry :2PP002: 2P* -96.690855370 Ry :2P 002: 2P -94.003583304 Ry :3S 002: 3S -13.091722014 Ry :3PP002: 3P* -9.180692947 Ry :3P 002: 3P -8.811653455 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.909 0.000 0.000 143.909 :1S 003: 1S -1169.979368489 Ry :2S 003: 2S -157.590176348 Ry :2PP003: 2P* -143.328413693 Ry :2P 003: 2P -138.300406163 Ry :3S 003: 3S -23.588874769 Ry :3PP003: 3P* -18.410096399 Ry :3P 003: 3P -17.639328299 Ry :3DD003: 3D* -8.552501360 Ry :3D 003: 3D -8.418005524 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733457870 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946660 0.000000 14883.124150 14889.070811 :RTO002: 2 38.931672 0.000000 34991.548212 35030.479884 :RTO003: 3 135.808798 0.000000 59854.015078 59989.823876 :RTO004: 4 23.399058 0.000000 439.210901 462.609959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179795 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380246 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175379 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379735 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000418 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000225 :DIS : CHARGE DISTANCE ( 0.0006672 for atom 1 spin 1) 0.0002847 :BIG check (qbig,qrms,qtot) 0.222D-03 0.277D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15053 DISTAN 0.0001701 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002163 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.9977 Expected 0.0283 Next 0.0268 All 0.9975 :INFO : Bounds 0.596D-01 0.200D+00 0.373D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 3.958 RED 0.998 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.596D-01 0.268D-01 :DIRP : |BROYD|= 0.347D-04 |PRATT|= 0.155D-03 ANGLE= 147.6 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.562D-03 ANGLE= 144.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379739 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.119 0.000 0.000 175.119 partial forces :FOR003: 3.ATOM 1.700 0.000 0.000 1.700 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.119 partial forces :FCA003: 3.ATOM 0.000 0.000 1.700 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.119000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.700000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE902:902. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.76279 *10**21 V / m**2 V20 TOT/SRF= 0.66060 -0.03304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38140 0.00000 0.00000 -0.38140 0.00000 0.00000 0.00000 -0.38140 0.00000 0.00000 -0.38140 0.00000 0.00000 0.00000 0.76279 0.00000 0.00000 0.76279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78170 *10**21 V / m**2 V20 TOT/SRF= -2.40903 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39085 0.00000 0.00000 1.39085 0.00000 0.00000 0.00000 1.39085 0.00000 0.00000 1.39085 0.00000 0.00000 0.00000 -2.78170 0.00000 0.00000 -2.78170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83936 *10**21 V / m**2 V20 TOT/SRF= -1.59293 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91968 0.00000 0.00000 0.91968 0.00000 0.00000 0.00000 0.91968 0.00000 0.00000 0.91968 0.00000 0.00000 0.00000 -1.83936 0.00000 0.00000 -1.83936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68001 *10**21 V / m**2 V20 TOT/SRF= 1.45493 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 1.68001 0.00000 0.00000 1.68001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.618 0.000 0.000 779.618 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.216 0.000 0.000 -142.216 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436221E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436221E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637908E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637908E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :DEN : DENSITY INTEGRALS = -11403.537883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45144 -0.76326 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835466 -3.4835466 -3.4788386 -3.4788386 -3.4732735 :EIG00006: -3.4722583 -2.0988577 -2.0987910 -2.0979383 -2.0979098 :EIG00011: -2.0978115 -2.0978115 -2.0977577 -2.0977577 -2.0965585 :EIG00016: -2.0965510 -2.0872716 -2.0826715 -1.3188391 -1.2844520 :EIG00021: -0.7669444 -0.7669444 -0.7627090 -0.7592025 -0.7592025 :EIG00026: -0.7488902 -0.4059397 -0.3169410 0.0156200 0.0182582 :EIG00031: 0.0182582 0.0391106 0.1086398 0.1086398 0.1356146 :EIG00036: 0.1763159 0.2073915 0.2073915 0.2526040 0.2775184 :EIG00041: 0.2775184 0.3558445 0.3926775 0.3951582 0.4223249 :EIG00046: 0.4223249 0.4390155 0.5192215 0.6255296 0.6255296 :EIG00051: 0.6770556 0.6781885 0.7128693 0.7233216 0.8581545 :EIG00056: 0.8863099 0.9141307 0.9264565 0.9314827 0.9534638 :EIG00061: 0.9534638 0.9553333 0.9752258 0.9752258 1.0668328 :EIG00066: 1.0668328 1.0899700 1.1743997 1.2648354 1.2648354 :EIG00071: 1.2708147 1.3248100 1.4001497 1.4472719 1.4522818 :EIG00076: 1.4522818 1.4640509 1.4640509 1.5430141 1.6150116 :EIG00081: 1.6231939 1.7366684 1.7366684 1.7552128 1.8074327 :EIG00086: 1.8136849 1.8136849 1.8222868 1.8752863 1.9959493 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200676 0.240844 2.00000000 :BAN00039: 39 0.215568 0.297565 2.00000000 :BAN00040: 40 0.234448 0.297565 2.00000000 :BAN00041: 41 0.267143 0.324550 2.00000000 :BAN00042: 42 0.298327 0.357526 2.00000000 :BAN00043: 43 0.304920 0.395156 2.00000000 :BAN00044: 44 0.304920 0.399518 2.00000000 :BAN00045: 45 0.357461 0.422503 1.93177007 :BAN00046: 46 0.358664 0.422503 1.90220056 :BAN00047: 47 0.379183 0.521338 0.08625623 :BAN00048: 48 0.379183 0.534136 0.07978787 :BAN00049: 49 0.464546 0.625530 0.00000000 :BAN00050: 50 0.464546 0.625530 0.00000000 :BAN00051: 51 0.662001 0.781345 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712869 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2666 1.1732 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.732262 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0103 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6002 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.773986 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804462 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616676 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157725605 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378895864 Ry :2S 001: 2S -59.303454191 Ry :2PP001: 2P* -51.005642119 Ry :2P 001: 2P -50.088221346 Ry :3S 001: 3S -5.972018828 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.510 0.000 0.000 -604.510 :1S 002: 1S -860.201314554 Ry :2S 002: 2S -108.334397224 Ry :2PP002: 2P* -96.690856475 Ry :2P 002: 2P -94.003584407 Ry :3S 002: 3S -13.091723268 Ry :3PP002: 3P* -9.180694197 Ry :3P 002: 3P -8.811654707 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.915 0.000 0.000 143.915 :1S 003: 1S -1169.979368819 Ry :2S 003: 2S -157.590176687 Ry :2PP003: 2P* -143.328414031 Ry :2P 003: 2P -138.300406501 Ry :3S 003: 3S -23.588875141 Ry :3PP003: 3P* -18.410096771 Ry :3P 003: 3P -17.639328672 Ry :3DD003: 3D* -8.552501733 Ry :3D 003: 3D -8.418005898 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733460805 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946645 0.000000 14883.124110 14889.070755 :RTO002: 2 38.931692 0.000000 34991.548188 35030.479880 :RTO003: 3 135.808798 0.000000 59854.015072 59989.823870 :RTO004: 4 23.399064 0.000000 439.210902 462.609966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863812 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522054 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179836 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380247 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379739 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000416 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000245 :DIS : CHARGE DISTANCE ( 0.0006766 for atom 1 spin 1) 0.0002892 :BIG check (qbig,qrms,qtot) 0.226D-03 0.281D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15054 DISTAN 0.0001727 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002193 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 1.0147 Expected 0.0268 Next 0.0271 All 1.0139 :INFO : Bounds 0.588D-01 0.200D+00 0.370D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 3.813 RED 1.015 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.588D-01 0.271D-01 :DIRP : |BROYD|= 0.130D-04 |PRATT|= 0.150D-03 ANGLE= 96.1 DEGREES :DIRB : |BROYD|= 0.230D-04 |PRATT|= 0.561D-03 ANGLE= 90.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.108 0.000 0.000 175.108 partial forces :FOR003: 3.ATOM 1.699 0.000 0.000 1.699 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.108 partial forces :FCA003: 3.ATOM 0.000 0.000 1.699 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.108000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.699000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE903:903. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.76331 *10**21 V / m**2 V20 TOT/SRF= 0.66105 -0.03304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38166 0.00000 0.00000 -0.38166 0.00000 0.00000 0.00000 -0.38166 0.00000 0.00000 -0.38166 0.00000 0.00000 0.00000 0.76331 0.00000 0.00000 0.76331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78178 *10**21 V / m**2 V20 TOT/SRF= -2.40909 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39089 0.00000 0.00000 1.39089 0.00000 0.00000 0.00000 1.39089 0.00000 0.00000 1.39089 0.00000 0.00000 0.00000 -2.78178 0.00000 0.00000 -2.78178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83929 *10**21 V / m**2 V20 TOT/SRF= -1.59287 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91964 0.00000 0.00000 0.91964 0.00000 0.00000 0.00000 0.91964 0.00000 0.00000 0.91964 0.00000 0.00000 0.00000 -1.83929 0.00000 0.00000 -1.83929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67998 *10**21 V / m**2 V20 TOT/SRF= 1.45491 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67998 0.00000 0.00000 1.67998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.608 0.000 0.000 779.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.206 0.000 0.000 -142.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037306E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037306E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637905E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637905E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171030E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171030E-01 :DEN : DENSITY INTEGRALS = -11403.537909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45143 -0.76326 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835460 -3.4835460 -3.4788380 -3.4788380 -3.4732736 :EIG00006: -3.4722584 -2.0988575 -2.0987909 -2.0979381 -2.0979096 :EIG00011: -2.0978113 -2.0978113 -2.0977574 -2.0977574 -2.0965582 :EIG00016: -2.0965507 -2.0872718 -2.0826716 -1.3188394 -1.2844523 :EIG00021: -0.7669446 -0.7669446 -0.7627091 -0.7592027 -0.7592027 :EIG00026: -0.7488904 -0.4059393 -0.3169407 0.0156198 0.0182579 :EIG00031: 0.0182579 0.0391103 0.1086395 0.1086395 0.1356149 :EIG00036: 0.1763164 0.2073918 0.2073918 0.2526048 0.2775187 :EIG00041: 0.2775187 0.3558446 0.3926775 0.3951590 0.4223251 :EIG00046: 0.4223251 0.4390162 0.5192216 0.6255297 0.6255297 :EIG00051: 0.6770555 0.6781887 0.7128692 0.7233221 0.8581544 :EIG00056: 0.8863097 0.9141306 0.9264563 0.9314829 0.9534640 :EIG00061: 0.9534640 0.9553333 0.9752258 0.9752258 1.0668328 :EIG00066: 1.0668328 1.0899699 1.1743997 1.2648355 1.2648355 :EIG00071: 1.2708149 1.3248100 1.4001499 1.4472720 1.4522820 :EIG00076: 1.4522820 1.4640508 1.4640508 1.5430146 1.6150116 :EIG00081: 1.6231940 1.7366685 1.7366685 1.7552127 1.8074328 :EIG00086: 1.8136851 1.8136851 1.8222867 1.8752865 1.9959494 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200676 0.240844 2.00000000 :BAN00039: 39 0.215568 0.297566 2.00000000 :BAN00040: 40 0.234448 0.297566 2.00000000 :BAN00041: 41 0.267144 0.324551 2.00000000 :BAN00042: 42 0.298327 0.357526 2.00000000 :BAN00043: 43 0.304920 0.395157 2.00000000 :BAN00044: 44 0.304920 0.399518 2.00000000 :BAN00045: 45 0.357462 0.422503 1.93176949 :BAN00046: 46 0.358664 0.422503 1.90219972 :BAN00047: 47 0.379183 0.521338 0.08625585 :BAN00048: 48 0.379183 0.534136 0.07978723 :BAN00049: 49 0.464547 0.625530 0.00000000 :BAN00050: 50 0.464547 0.625530 0.00000000 :BAN00051: 51 0.662001 0.781346 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712869 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2666 1.1732 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.732045 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0103 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6002 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.773981 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804461 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616675 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157714568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378895015 Ry :2S 001: 2S -59.303453411 Ry :2PP001: 2P* -51.005641317 Ry :2P 001: 2P -50.088220547 Ry :3S 001: 3S -5.972018480 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.505 0.000 0.000 -604.505 :1S 002: 1S -860.201314259 Ry :2S 002: 2S -108.334396952 Ry :2PP002: 2P* -96.690856200 Ry :2P 002: 2P -94.003584133 Ry :3S 002: 3S -13.091723027 Ry :3PP002: 3P* -9.180693957 Ry :3P 002: 3P -8.811654468 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.906 0.000 0.000 143.906 :1S 003: 1S -1169.979369044 Ry :2S 003: 2S -157.590176901 Ry :2PP003: 2P* -143.328414247 Ry :2P 003: 2P -138.300406717 Ry :3S 003: 3S -23.588875320 Ry :3PP003: 3P* -18.410096950 Ry :3P 003: 3P -17.639328850 Ry :3DD003: 3D* -8.552501914 Ry :3D 003: 3D -8.418006078 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733461013 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946642 0.000000 14883.124117 14889.070760 :RTO002: 2 38.931689 0.000000 34991.548212 35030.479901 :RTO003: 3 135.808798 0.000000 59854.015073 59989.823871 :RTO004: 4 23.399064 0.000000 439.210902 462.609965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179839 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380249 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000417 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000245 :DIS : CHARGE DISTANCE ( 0.0006764 for atom 1 spin 1) 0.0002893 :BIG check (qbig,qrms,qtot) 0.225D-03 0.281D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15053 DISTAN 0.0001729 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002195 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 1.0011 Expected 0.0271 Next 0.0200 All 1.0010 :INFO : Bounds 0.587D-01 0.200D+00 0.500D+01 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.683 RED 1.001 PRED 0.027 NEXT 0.020 :INFO : DMIXM and Projections 0.587D-01 0.200D-01 :DIRP : |BROYD|= 0.916D-04 |PRATT|= 0.145D-03 ANGLE= 118.4 DEGREES :DIRB : |BROYD|= 0.241D-03 |PRATT|= 0.559D-03 ANGLE= 143.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175287 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.103 0.000 0.000 175.103 partial forces :FOR003: 3.ATOM 1.700 0.000 0.000 1.700 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.103 partial forces :FCA003: 3.ATOM 0.000 0.000 1.700 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.700000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE904:904. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.76176 *10**21 V / m**2 V20 TOT/SRF= 0.65970 -0.03304 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38088 0.00000 0.00000 -0.38088 0.00000 0.00000 0.00000 -0.38088 0.00000 0.00000 -0.38088 0.00000 0.00000 0.00000 0.76176 0.00000 0.00000 0.76176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78110 *10**21 V / m**2 V20 TOT/SRF= -2.40851 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39055 0.00000 0.00000 1.39055 0.00000 0.00000 0.00000 1.39055 0.00000 0.00000 1.39055 0.00000 0.00000 0.00000 -2.78110 0.00000 0.00000 -2.78110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.84000 *10**21 V / m**2 V20 TOT/SRF= -1.59349 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92000 0.00000 0.00000 0.92000 0.00000 0.00000 0.00000 0.92000 0.00000 0.00000 0.92000 0.00000 0.00000 0.00000 -1.84000 0.00000 0.00000 -1.84000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68011 *10**21 V / m**2 V20 TOT/SRF= 1.45502 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68011 0.00000 0.00000 1.68011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.601 0.000 0.000 779.601 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.279 0.000 0.000 -142.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436443E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436443E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637939E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637939E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171038E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171038E-01 :DEN : DENSITY INTEGRALS = -11403.537698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21469 -0.45143 -0.76326 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835435 -3.4835435 -3.4788355 -3.4788355 -3.4732730 :EIG00006: -3.4722578 -2.0988613 -2.0987947 -2.0979419 -2.0979134 :EIG00011: -2.0978152 -2.0978152 -2.0977614 -2.0977614 -2.0965622 :EIG00016: -2.0965547 -2.0872721 -2.0826719 -1.3188391 -1.2844520 :EIG00021: -0.7669451 -0.7669451 -0.7627091 -0.7592032 -0.7592032 :EIG00026: -0.7488903 -0.4059404 -0.3169425 0.0156198 0.0182582 :EIG00031: 0.0182582 0.0391103 0.1086398 0.1086398 0.1356143 :EIG00036: 0.1763172 0.2073923 0.2073923 0.2526070 0.2775187 :EIG00041: 0.2775187 0.3558454 0.3926777 0.3951617 0.4223261 :EIG00046: 0.4223261 0.4390186 0.5192209 0.6255291 0.6255291 :EIG00051: 0.6770552 0.6781878 0.7128686 0.7233227 0.8581540 :EIG00056: 0.8863091 0.9141295 0.9264555 0.9314831 0.9534639 :EIG00061: 0.9534639 0.9553328 0.9752255 0.9752255 1.0668322 :EIG00066: 1.0668322 1.0899696 1.1744000 1.2648348 1.2648348 :EIG00071: 1.2708140 1.3248087 1.4001499 1.4472715 1.4522823 :EIG00076: 1.4522823 1.4640502 1.4640502 1.5430145 1.6150116 :EIG00081: 1.6231942 1.7366681 1.7366681 1.7552133 1.8074321 :EIG00086: 1.8136842 1.8136842 1.8222865 1.8752856 1.9959482 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200677 0.240844 2.00000000 :BAN00039: 39 0.215569 0.297566 2.00000000 :BAN00040: 40 0.234448 0.297566 2.00000000 :BAN00041: 41 0.267144 0.324553 2.00000000 :BAN00042: 42 0.298329 0.357526 2.00000000 :BAN00043: 43 0.304919 0.395160 2.00000000 :BAN00044: 44 0.304919 0.399518 2.00000000 :BAN00045: 45 0.357463 0.422504 1.93176772 :BAN00046: 46 0.358665 0.422504 1.90219815 :BAN00047: 47 0.379184 0.521338 0.08625528 :BAN00048: 48 0.379184 0.534136 0.07978702 :BAN00049: 49 0.464548 0.625529 0.00000000 :BAN00050: 50 0.464548 0.625529 0.00000000 :BAN00051: 51 0.662000 0.781345 0.00000000 :BAN00052: 52 0.678188 0.807568 0.00000000 :BAN00053: 53 0.712869 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2666 1.1732 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.731491 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0103 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6002 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.774133 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538188 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804551 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616689 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157759959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378895348 Ry :2S 001: 2S -59.303454792 Ry :2PP001: 2P* -51.005642643 Ry :2P 001: 2P -50.088221875 Ry :3S 001: 3S -5.972016734 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.503 0.000 0.000 -604.503 :1S 002: 1S -860.201317954 Ry :2S 002: 2S -108.334400494 Ry :2PP002: 2P* -96.690859740 Ry :2P 002: 2P -94.003587673 Ry :3S 002: 3S -13.091727034 Ry :3PP002: 3P* -9.180697953 Ry :3P 002: 3P -8.811658465 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.964 0.000 0.000 143.964 :1S 003: 1S -1169.979369118 Ry :2S 003: 2S -157.590177007 Ry :2PP003: 2P* -143.328414349 Ry :2P 003: 2P -138.300406819 Ry :3S 003: 3S -23.588875520 Ry :3PP003: 3P* -18.410097150 Ry :3P 003: 3P -17.639329054 Ry :3DD003: 3D* -8.552502114 Ry :3D 003: 3D -8.418006279 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733461286 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946623 0.000000 14883.123980 14889.070603 :RTO002: 2 38.931755 0.000000 34991.548081 35030.479836 :RTO003: 3 135.808805 0.000000 59854.015058 59989.823862 :RTO004: 4 23.399065 0.000000 439.210902 462.609967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179951 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380255 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175287 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000244 :DIS : CHARGE DISTANCE ( 0.0006999 for atom 1 spin 1) 0.0002990 :BIG check (qbig,qrms,qtot) 0.233D-03 0.291D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15057 DISTAN 0.0001774 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002260 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 1.0278 Expected 0.0200 Next 0.0167 All 1.0294 :INFO : Bounds 0.570D-01 0.200D+00 0.598D+01 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.567 RED 1.028 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.570D-01 0.167D-01 :DIRP : |BROYD|= 0.530D-04 |PRATT|= 0.140D-03 ANGLE= 142.3 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.558D-03 ANGLE= 149.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379745 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720344 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.098 0.000 0.000 175.098 partial forces :FOR003: 3.ATOM 1.685 0.000 0.000 1.685 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.098 partial forces :FCA003: 3.ATOM 0.000 0.000 1.685 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.685000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE905:905. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.76218 *10**21 V / m**2 V20 TOT/SRF= 0.66007 -0.03303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38109 0.00000 0.00000 -0.38109 0.00000 0.00000 0.00000 -0.38109 0.00000 0.00000 -0.38109 0.00000 0.00000 0.00000 0.76218 0.00000 0.00000 0.76218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78075 *10**21 V / m**2 V20 TOT/SRF= -2.40820 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39038 0.00000 0.00000 1.39038 0.00000 0.00000 0.00000 1.39038 0.00000 0.00000 1.39038 0.00000 0.00000 0.00000 -2.78075 0.00000 0.00000 -2.78075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.84038 *10**21 V / m**2 V20 TOT/SRF= -1.59381 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92019 0.00000 0.00000 0.92019 0.00000 0.00000 0.00000 0.92019 0.00000 0.00000 0.92019 0.00000 0.00000 0.00000 -1.84038 0.00000 0.00000 -1.84038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68012 *10**21 V / m**2 V20 TOT/SRF= 1.45503 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 1.68012 0.00000 0.00000 1.68012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.562 0.000 0.000 779.562 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.307 0.000 0.000 -142.307 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436590E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436590E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637961E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637961E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171040E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171040E-01 :DEN : DENSITY INTEGRALS = -11403.537557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21469 -0.45142 -0.76326 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835404 -3.4835404 -3.4788325 -3.4788325 -3.4732740 :EIG00006: -3.4722587 -2.0988638 -2.0987972 -2.0979445 -2.0979160 :EIG00011: -2.0978177 -2.0978177 -2.0977638 -2.0977638 -2.0965647 :EIG00016: -2.0965571 -2.0872729 -2.0826727 -1.3188394 -1.2844523 :EIG00021: -0.7669461 -0.7669461 -0.7627094 -0.7592042 -0.7592042 :EIG00026: -0.7488907 -0.4059402 -0.3169432 0.0156193 0.0182579 :EIG00031: 0.0182579 0.0391098 0.1086395 0.1086395 0.1356145 :EIG00036: 0.1763194 0.2073930 0.2073930 0.2526106 0.2775192 :EIG00041: 0.2775192 0.3558456 0.3926774 0.3951656 0.4223271 :EIG00046: 0.4223271 0.4390220 0.5192207 0.6255285 0.6255285 :EIG00051: 0.6770545 0.6781875 0.7128677 0.7233245 0.8581534 :EIG00056: 0.8863079 0.9141284 0.9264542 0.9314835 0.9534643 :EIG00061: 0.9534643 0.9553324 0.9752253 0.9752253 1.0668316 :EIG00066: 1.0668316 1.0899692 1.1744004 1.2648343 1.2648343 :EIG00071: 1.2708135 1.3248077 1.4001504 1.4472716 1.4522831 :EIG00076: 1.4522831 1.4640495 1.4640495 1.5430158 1.6150116 :EIG00081: 1.6231945 1.7366680 1.7366680 1.7552135 1.8074318 :EIG00086: 1.8136838 1.8136838 1.8222859 1.8752853 1.9959475 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200678 0.240844 2.00000000 :BAN00039: 39 0.215570 0.297568 2.00000000 :BAN00040: 40 0.234449 0.297568 2.00000000 :BAN00041: 41 0.267145 0.324556 2.00000000 :BAN00042: 42 0.298331 0.357527 2.00000000 :BAN00043: 43 0.304919 0.395164 2.00000000 :BAN00044: 44 0.304919 0.399517 2.00000000 :BAN00045: 45 0.357463 0.422505 1.93176627 :BAN00046: 46 0.358666 0.422505 1.90219625 :BAN00047: 47 0.379186 0.521338 0.08625469 :BAN00048: 48 0.379186 0.534136 0.07978529 :BAN00049: 49 0.464550 0.625528 0.00000000 :BAN00050: 50 0.464550 0.625528 0.00000000 :BAN00051: 51 0.661999 0.781345 0.00000000 :BAN00052: 52 0.678188 0.807568 0.00000000 :BAN00053: 53 0.712868 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1886 0.0269 2.1229 4.3116 0.0000 1.3049 1.2666 1.1732 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1144 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.730287 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0103 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6003 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.774200 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538189 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804624 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.616700 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157779162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378894686 Ry :2S 001: 2S -59.303455063 Ry :2PP001: 2P* -51.005642826 Ry :2P 001: 2P -50.088222066 Ry :3S 001: 3S -5.972015157 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.486 0.000 0.000 -604.486 :1S 002: 1S -860.201320013 Ry :2S 002: 2S -108.334402525 Ry :2PP002: 2P* -96.690861757 Ry :2P 002: 2P -94.003589692 Ry :3S 002: 3S -13.091729585 Ry :3PP002: 3P* -9.180700498 Ry :3P 002: 3P -8.811661016 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.985 0.000 0.000 143.985 :1S 003: 1S -1169.979369907 Ry :2S 003: 2S -157.590177778 Ry :2PP003: 2P* -143.328415125 Ry :2P 003: 2P -138.300407594 Ry :3S 003: 3S -23.588876230 Ry :3PP003: 3P* -18.410097862 Ry :3P 003: 3P -17.639329764 Ry :3DD003: 3D* -8.552502829 Ry :3D 003: 3D -8.418006994 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733461478 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946597 0.000000 14883.123904 14889.070502 :RTO002: 2 38.931799 0.000000 34991.548048 35030.479848 :RTO003: 3 135.808811 0.000000 59854.015049 59989.823859 :RTO004: 4 23.399064 0.000000 439.210902 462.609965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1864137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380265 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967016 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379745 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000425 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0007178 for atom 1 spin 1) 0.0003066 :BIG check (qbig,qrms,qtot) 0.239D-03 0.299D-03 0.307D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15058 DISTAN 0.0001818 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002322 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.0260 Expected 0.0167 Next 0.1861 All 1.0270 :INFO : Bounds 0.555D-01 0.200D+00 0.537D+00 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.703 RED 1.026 PRED 0.017 NEXT 0.186 :INFO : DMIXM and Projections 0.555D-01 0.186D+00 :DIRP : |BROYD|= 0.197D-02 |PRATT|= 0.145D-03 ANGLE= 34.0 DEGREES :DIRB : |BROYD|= 0.700D-02 |PRATT|= 0.560D-03 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528248 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177197 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379594 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966544 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720340 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.076 0.000 0.000 175.076 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 1.678 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.076 partial forces :FCA003: 3.ATOM 0.000 0.000 1.678 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.678000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE906:906. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.74574 *10**21 V / m**2 V20 TOT/SRF= 0.64583 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37287 0.00000 0.00000 -0.37287 0.00000 0.00000 0.00000 -0.37287 0.00000 0.00000 -0.37287 0.00000 0.00000 0.00000 0.74574 0.00000 0.00000 0.74574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.79460 *10**21 V / m**2 V20 TOT/SRF= -2.42019 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39730 0.00000 0.00000 1.39730 0.00000 0.00000 0.00000 1.39730 0.00000 0.00000 1.39730 0.00000 0.00000 0.00000 -2.79460 0.00000 0.00000 -2.79460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.82568 *10**21 V / m**2 V20 TOT/SRF= -1.58108 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91284 0.00000 0.00000 0.91284 0.00000 0.00000 0.00000 0.91284 0.00000 0.00000 0.91284 0.00000 0.00000 0.00000 -1.82568 0.00000 0.00000 -1.82568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.67920 *10**21 V / m**2 V20 TOT/SRF= 1.45423 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83960 0.00000 0.00000 -0.83960 0.00000 0.00000 0.00000 -0.83960 0.00000 0.00000 -0.83960 0.00000 0.00000 0.00000 1.67920 0.00000 0.00000 1.67920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.166 0.000 0.000 781.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.636 0.000 0.000 -141.636 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430841E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430841E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637256E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170966E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170966E-01 :DEN : DENSITY INTEGRALS = -11403.542884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21492 -0.45168 -0.76323 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78473 -0.59170 v5,v5c,v5x 0.19303 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836743 -3.4836743 -3.4789662 -3.4789662 -3.4732448 :EIG00006: -3.4722294 -2.0987818 -2.0987151 -2.0978618 -2.0978333 :EIG00011: -2.0977380 -2.0977380 -2.0976841 -2.0976841 -2.0964855 :EIG00016: -2.0964779 -2.0872339 -2.0826339 -1.3187902 -1.2844021 :EIG00021: -0.7668984 -0.7668984 -0.7626862 -0.7591563 -0.7591563 :EIG00026: -0.7488675 -0.4059663 -0.3169294 0.0156640 0.0183048 :EIG00031: 0.0183048 0.0391646 0.1086876 0.1086876 0.1355981 :EIG00036: 0.1762265 0.2073518 0.2073518 0.2524528 0.2774823 :EIG00041: 0.2774823 0.3558316 0.3926844 0.3949990 0.4222730 :EIG00046: 0.4222730 0.4388705 0.5192268 0.6255414 0.6255414 :EIG00051: 0.6770824 0.6781958 0.7129048 0.7232463 0.8581781 :EIG00056: 0.8863626 0.9141778 0.9265098 0.9314600 0.9534463 :EIG00061: 0.9534463 0.9553589 0.9752367 0.9752367 1.0668556 :EIG00066: 1.0668556 1.0899891 1.1743869 1.2648511 1.2648511 :EIG00071: 1.2708250 1.3248499 1.4001200 1.4472583 1.4522435 :EIG00076: 1.4522435 1.4640792 1.4640792 1.5429568 1.6150131 :EIG00081: 1.6231851 1.7366705 1.7366705 1.7552111 1.8074460 :EIG00086: 1.8136959 1.8136959 1.8223128 1.8752945 1.9959779 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200611 0.240814 2.00000000 :BAN00039: 39 0.215526 0.297493 2.00000000 :BAN00040: 40 0.234401 0.297493 2.00000000 :BAN00041: 41 0.267096 0.324438 2.00000000 :BAN00042: 42 0.298242 0.357511 2.00000000 :BAN00043: 43 0.304919 0.394997 2.00000000 :BAN00044: 44 0.304919 0.399526 2.00000000 :BAN00045: 45 0.357428 0.422451 1.93177163 :BAN00046: 46 0.358631 0.422451 1.90220369 :BAN00047: 47 0.379130 0.521322 0.08621936 :BAN00048: 48 0.379130 0.534117 0.07980532 :BAN00049: 49 0.464462 0.625541 0.00000000 :BAN00050: 50 0.464462 0.625541 0.00000000 :BAN00051: 51 0.662043 0.781348 0.00000000 :BAN00052: 52 0.678196 0.807576 0.00000000 :BAN00053: 53 0.712905 0.835206 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053733 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1229 4.3116 0.0000 1.3046 1.2673 1.1735 2.4437 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3392 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.778694 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5999 0.2171 0.0566 0.3257 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.770810 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.801875 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1711 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616585 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157170859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6003129136 = 26.2342392927 sum_i Sigma_oo(i)*n(i)/2= 82.2975283837 *n/2= 82.2638962415 :EORB -0.685534164952 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378933425 Ry :2S 001: 2S -59.303455150 Ry :2PP001: 2P* -51.005646349 Ry :2P 001: 2P -50.088225323 Ry :3S 001: 3S -5.972088526 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.167 0.000 0.000 -605.167 :1S 002: 1S -860.201246759 Ry :2S 002: 2S -108.334333456 Ry :2PP002: 2P* -96.690792732 Ry :2P 002: 2P -94.003520657 Ry :3S 002: 3S -13.091646124 Ry :3PP002: 3P* -9.180617270 Ry :3P 002: 3P -8.811577657 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.474 0.000 0.000 143.474 :1S 003: 1S -1169.979331859 Ry :2S 003: 2S -157.590140212 Ry :2PP003: 2P* -143.328377424 Ry :2P 003: 2P -138.300369918 Ry :3S 003: 3S -23.588840021 Ry :3PP003: 3P* -18.410061606 Ry :3P 003: 3P -17.639293520 Ry :3DD003: 3D* -8.552466448 Ry :3D 003: 3D -8.417970620 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733395817 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947624 0.000000 14883.126175 14889.073799 :RTO002: 2 38.930363 0.000000 34991.549367 35030.479730 :RTO003: 3 135.808512 0.000000 59854.015349 59989.823861 :RTO004: 4 23.399000 0.000000 439.210894 462.609894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379878 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528248 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177197 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379594 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966544 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000235 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000226 :DIS : CHARGE DISTANCE ( 0.0000950 for atom 1 spin 1) 0.0000499 :BIG check (qbig,qrms,qtot) 0.317D-04 0.411D-04 0.499D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15002 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000346 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.2992 Expected 0.1861 Next 0.9950 All 0.1731 :INFO : Bounds 0.111D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.413 RED 0.299 PRED 0.186 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.955D-04 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.174D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379623 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720492 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.999 0.000 0.000 175.999 partial forces :FOR003: 3.ATOM 1.838 0.000 0.000 1.838 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.999 partial forces :FCA003: 3.ATOM 0.000 0.000 1.838 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.999000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.838000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE907:907. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40763E+00 :EFG001: EFG = 0.74275 *10**21 V / m**2 V20 TOT/SRF= 0.64324 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37138 0.00000 0.00000 -0.37138 0.00000 0.00000 0.00000 -0.37138 0.00000 0.00000 -0.37138 0.00000 0.00000 0.00000 0.74275 0.00000 0.00000 0.74275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79511 *10**21 V / m**2 V20 TOT/SRF= -2.42064 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39755 0.00000 0.00000 1.39755 0.00000 0.00000 0.00000 1.39755 0.00000 0.00000 1.39755 0.00000 0.00000 0.00000 -2.79511 0.00000 0.00000 -2.79511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.82616 *10**21 V / m**2 V20 TOT/SRF= -1.58150 -0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91308 0.00000 0.00000 0.91308 0.00000 0.00000 0.00000 0.91308 0.00000 0.00000 0.91308 0.00000 0.00000 0.00000 -1.82616 0.00000 0.00000 -1.82616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.67934 *10**21 V / m**2 V20 TOT/SRF= 1.45435 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83967 0.00000 0.00000 -0.83967 0.00000 0.00000 0.00000 -0.83967 0.00000 0.00000 -0.83967 0.00000 0.00000 0.00000 1.67934 0.00000 0.00000 1.67934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.301 0.000 0.000 781.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.873 0.000 0.000 -141.873 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430816E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430816E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637266E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637266E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170978E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170978E-01 :DEN : DENSITY INTEGRALS = -11403.542979 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45169 -0.76323 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78473 -0.59170 v5,v5c,v5x 0.19303 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836802 -3.4836802 -3.4789720 -3.4789720 -3.4732526 :EIG00006: -3.4722372 -2.0987927 -2.0987260 -2.0978727 -2.0978442 :EIG00011: -2.0977484 -2.0977484 -2.0976946 -2.0976946 -2.0964958 :EIG00016: -2.0964882 -2.0872260 -2.0826260 -1.3187780 -1.2843897 :EIG00021: -0.7668905 -0.7668905 -0.7626789 -0.7591486 -0.7591486 :EIG00026: -0.7488603 -0.4059767 -0.3169385 0.0156737 0.0183169 :EIG00031: 0.0183169 0.0391761 0.1086997 0.1086997 0.1355914 :EIG00036: 0.1762199 0.2073426 0.2073426 0.2524443 0.2774725 :EIG00041: 0.2774725 0.3558234 0.3926783 0.3949918 0.4222646 :EIG00046: 0.4222646 0.4388636 0.5192247 0.6255349 0.6255349 :EIG00051: 0.6770822 0.6781933 0.7129046 0.7232400 0.8581811 :EIG00056: 0.8863693 0.9141801 0.9265154 0.9314558 0.9534449 :EIG00061: 0.9534449 0.9553625 0.9752383 0.9752383 1.0668568 :EIG00066: 1.0668568 1.0899881 1.1743885 1.2648514 1.2648514 :EIG00071: 1.2708216 1.3248522 1.4001146 1.4472516 1.4522395 :EIG00076: 1.4522395 1.4640808 1.4640808 1.5429492 1.6150118 :EIG00081: 1.6231860 1.7366695 1.7366695 1.7552159 1.8074462 :EIG00086: 1.8136941 1.8136941 1.8223145 1.8752904 1.9959783 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200603 0.240806 2.00000000 :BAN00039: 39 0.215517 0.297485 2.00000000 :BAN00040: 40 0.234393 0.297485 2.00000000 :BAN00041: 41 0.267086 0.324430 2.00000000 :BAN00042: 42 0.298233 0.357503 2.00000000 :BAN00043: 43 0.304913 0.394990 2.00000000 :BAN00044: 44 0.304913 0.399520 2.00000000 :BAN00045: 45 0.357420 0.422443 1.93177549 :BAN00046: 46 0.358624 0.422443 1.90220781 :BAN00047: 47 0.379122 0.521317 0.08621580 :BAN00048: 48 0.379122 0.534113 0.07980090 :BAN00049: 49 0.464455 0.625535 0.00000000 :BAN00050: 50 0.464455 0.625535 0.00000000 :BAN00051: 51 0.662044 0.781346 0.00000000 :BAN00052: 52 0.678193 0.807574 0.00000000 :BAN00053: 53 0.712905 0.835205 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50287 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1912 0.0269 2.1227 4.3116 0.0000 1.3062 1.2681 1.1714 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1169 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.697112 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610710.0156 0.0104 0.5465 1.0642 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5989 0.2169 0.0566 0.3254 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.748797 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810382 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496614 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617533 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161180441 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378921587 Ry :2S 001: 2S -59.303451589 Ry :2PP001: 2P* -51.005641632 Ry :2P 001: 2P -50.088220710 Ry :3S 001: 3S -5.972094691 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.229 0.000 0.000 -605.229 :1S 002: 1S -860.201253986 Ry :2S 002: 2S -108.334341599 Ry :2PP002: 2P* -96.690800682 Ry :2P 002: 2P -94.003528632 Ry :3S 002: 3S -13.091656769 Ry :3PP002: 3P* -9.180627902 Ry :3P 002: 3P -8.811588319 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.658 0.000 0.000 143.658 :1S 003: 1S -1169.979323158 Ry :2S 003: 2S -157.590131525 Ry :2PP003: 2P* -143.328368744 Ry :2P 003: 2P -138.300361237 Ry :3S 003: 3S -23.588831298 Ry :3PP003: 3P* -18.410052889 Ry :3P 003: 3P -17.639284807 Ry :3DD003: 3D* -8.552457752 Ry :3D 003: 3D -8.417961925 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733383615 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947728 0.000000 14883.125556 14889.073283 :RTO002: 2 38.927854 0.000000 34991.549151 35030.477005 :RTO003: 3 135.807076 0.000000 59854.015312 59989.822388 :RTO004: 4 23.398903 0.000000 439.210894 462.609797 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1844893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8167022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378523 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379623 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009302 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000887 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000412 :DIS : CHARGE DISTANCE ( 0.0013356 for atom 1 spin 1) 0.0005989 :BIG check (qbig,qrms,qtot) 0.445D-03 0.576D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15005 DISTAN 0.0002618 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003261 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 7.1374 Expected 0.9950 Next 0.1209 All 8.1266 :INFO : Bounds 0.503D-01 0.200D+00 0.827D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.414 RED 7.137 PRED 0.995 NEXT 0.121 :INFO : DMIXM and Projections 0.503D-01 0.121D+00 :DIRP : |BROYD|= 0.563D-04 |PRATT|= 0.174D-03 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.709D-03 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379612 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.072 0.000 0.000 176.072 partial forces :FOR003: 3.ATOM 1.785 0.000 0.000 1.785 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.072 partial forces :FCA003: 3.ATOM 0.000 0.000 1.785 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.072000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.785000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE908:908. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.74446 *10**21 V / m**2 V20 TOT/SRF= 0.64472 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37223 0.00000 0.00000 -0.37223 0.00000 0.00000 0.00000 -0.37223 0.00000 0.00000 -0.37223 0.00000 0.00000 0.00000 0.74446 0.00000 0.00000 0.74446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.79450 *10**21 V / m**2 V20 TOT/SRF= -2.42011 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39725 0.00000 0.00000 1.39725 0.00000 0.00000 0.00000 1.39725 0.00000 0.00000 1.39725 0.00000 0.00000 0.00000 -2.79450 0.00000 0.00000 -2.79450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.82633 *10**21 V / m**2 V20 TOT/SRF= -1.58165 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91316 0.00000 0.00000 0.91316 0.00000 0.00000 0.00000 0.91316 0.00000 0.00000 0.91316 0.00000 0.00000 0.00000 -1.82633 0.00000 0.00000 -1.82633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.67930 *10**21 V / m**2 V20 TOT/SRF= 1.45432 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83965 0.00000 0.00000 -0.83965 0.00000 0.00000 0.00000 -0.83965 0.00000 0.00000 -0.83965 0.00000 0.00000 0.00000 1.67930 0.00000 0.00000 1.67930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.150 0.000 0.000 781.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.761 0.000 0.000 -141.761 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037359E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037359E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430977E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430977E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637284E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170974E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170974E-01 :DEN : DENSITY INTEGRALS = -11403.542800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21491 -0.45168 -0.76323 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78473 -0.59170 v5,v5c,v5x 0.19303 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836716 -3.4836716 -3.4789635 -3.4789635 -3.4732470 :EIG00006: -3.4722316 -2.0987897 -2.0987231 -2.0978697 -2.0978412 :EIG00011: -2.0977456 -2.0977456 -2.0976918 -2.0976918 -2.0964930 :EIG00016: -2.0964855 -2.0872317 -2.0826318 -1.3187865 -1.2843984 :EIG00021: -0.7668965 -0.7668965 -0.7626838 -0.7591545 -0.7591545 :EIG00026: -0.7488651 -0.4059700 -0.3169340 0.0156667 0.0183085 :EIG00031: 0.0183085 0.0391678 0.1086913 0.1086913 0.1355960 :EIG00036: 0.1762268 0.2073498 0.2073498 0.2524547 0.2774797 :EIG00041: 0.2774797 0.3558299 0.3926826 0.3950018 0.4222720 :EIG00046: 0.4222720 0.4388730 0.5192257 0.6255386 0.6255386 :EIG00051: 0.6770817 0.6781944 0.7129036 0.7232464 0.8581786 :EIG00056: 0.8863637 0.9141771 0.9265104 0.9314593 0.9534463 :EIG00061: 0.9534463 0.9553596 0.9752370 0.9752370 1.0668553 :EIG00066: 1.0668553 1.0899882 1.1743880 1.2648506 1.2648506 :EIG00071: 1.2708231 1.3248495 1.4001188 1.4472558 1.4522432 :EIG00076: 1.4522432 1.4640789 1.4640789 1.5429556 1.6150127 :EIG00081: 1.6231858 1.7366700 1.7366700 1.7552133 1.8074458 :EIG00086: 1.8136947 1.8136947 1.8223127 1.8752927 1.9959772 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200610 0.240811 2.00000000 :BAN00039: 39 0.215524 0.297492 2.00000000 :BAN00040: 40 0.234399 0.297492 2.00000000 :BAN00041: 41 0.267094 0.324439 2.00000000 :BAN00042: 42 0.298242 0.357509 2.00000000 :BAN00043: 43 0.304917 0.395000 2.00000000 :BAN00044: 44 0.304917 0.399524 2.00000000 :BAN00045: 45 0.357427 0.422450 1.93177191 :BAN00046: 46 0.358630 0.422450 1.90220455 :BAN00047: 47 0.379130 0.521321 0.08621945 :BAN00048: 48 0.379130 0.534116 0.07980409 :BAN00049: 49 0.464463 0.625539 0.00000000 :BAN00050: 50 0.464463 0.625539 0.00000000 :BAN00051: 51 0.662042 0.781348 0.00000000 :BAN00052: 52 0.678194 0.807575 0.00000000 :BAN00053: 53 0.712904 0.835206 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50288 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055538 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1911 0.0269 2.1227 4.3116 0.0000 1.3062 1.2681 1.1714 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1169 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.696401 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817520 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610710.0156 0.0104 0.5465 1.0642 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5989 0.2169 0.0566 0.3254 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.749054 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538020 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810464 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496619 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617473 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161061909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378924531 Ry :2S 001: 2S -59.303451438 Ry :2PP001: 2P* -51.005641970 Ry :2P 001: 2P -50.088221002 Ry :3S 001: 3S -5.972087485 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.157 0.000 0.000 -605.157 :1S 002: 1S -860.201252799 Ry :2S 002: 2S -108.334339791 Ry :2PP002: 2P* -96.690798977 Ry :2P 002: 2P -94.003526914 Ry :3S 002: 3S -13.091654007 Ry :3PP002: 3P* -9.180625136 Ry :3P 002: 3P -8.811585538 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.572 0.000 0.000 143.572 :1S 003: 1S -1169.979329305 Ry :2S 003: 2S -157.590137652 Ry :2PP003: 2P* -143.328374871 Ry :2P 003: 2P -138.300367364 Ry :3S 003: 3S -23.588837402 Ry :3PP003: 3P* -18.410058992 Ry :3P 003: 3P -17.639290907 Ry :3DD003: 3D* -8.552463848 Ry :3D 003: 3D -8.417968019 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733392593 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947665 0.000000 14883.125797 14889.073461 :RTO002: 2 38.927817 0.000000 34991.549224 35030.477041 :RTO003: 3 135.807135 0.000000 59854.015321 59989.822456 :RTO004: 4 23.398928 0.000000 439.210894 462.609822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8167113 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378576 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379612 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000839 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0013006 for atom 1 spin 1) 0.0005855 :BIG check (qbig,qrms,qtot) 0.434D-03 0.564D-03 0.585D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15005 DISTAN 0.0002572 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003198 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.9815 Expected 0.1209 Next 0.1033 All 0.9807 :INFO : Bounds 0.512D-01 0.200D+00 0.968D+00 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.412 RED 0.981 PRED 0.121 NEXT 0.103 :INFO : DMIXM and Projections 0.512D-01 0.103D+00 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.174D-03 ANGLE= 95.4 DEGREES :DIRB : |BROYD|= 0.704D-03 |PRATT|= 0.709D-03 ANGLE= 100.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379704 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.993 0.000 0.000 175.993 partial forces :FOR003: 3.ATOM 1.811 0.000 0.000 1.811 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.993 partial forces :FCA003: 3.ATOM 0.000 0.000 1.811 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.993000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.811000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE909:909. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40758E+00 :EFG001: EFG = 0.73515 *10**21 V / m**2 V20 TOT/SRF= 0.63666 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36758 0.00000 0.00000 -0.36758 0.00000 0.00000 0.00000 -0.36758 0.00000 0.00000 -0.36758 0.00000 0.00000 0.00000 0.73515 0.00000 0.00000 0.73515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79686 *10**21 V / m**2 V20 TOT/SRF= -2.42216 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39843 0.00000 0.00000 1.39843 0.00000 0.00000 0.00000 1.39843 0.00000 0.00000 1.39843 0.00000 0.00000 0.00000 -2.79686 0.00000 0.00000 -2.79686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.82724 *10**21 V / m**2 V20 TOT/SRF= -1.58244 -0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91362 0.00000 0.00000 0.91362 0.00000 0.00000 0.00000 0.91362 0.00000 0.00000 0.91362 0.00000 0.00000 0.00000 -1.82724 0.00000 0.00000 -1.82724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.67975 *10**21 V / m**2 V20 TOT/SRF= 1.45470 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83987 0.00000 0.00000 -0.83987 0.00000 0.00000 0.00000 -0.83987 0.00000 0.00000 -0.83987 0.00000 0.00000 0.00000 1.67975 0.00000 0.00000 1.67975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.867 0.000 0.000 781.867 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.545 0.000 0.000 -142.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036521E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430665E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637271E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637271E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171009E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171009E-01 :DEN : DENSITY INTEGRALS = -11403.543734 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21497 -0.45174 -0.76323 v5,v5c,v5x -0.36596 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78473 -0.59170 v5,v5c,v5x 0.19303 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837023 -3.4837023 -3.4789941 -3.4789941 -3.4732840 :EIG00006: -3.4722686 -2.0988179 -2.0987512 -2.0978979 -2.0978693 :EIG00011: -2.0977723 -2.0977723 -2.0977184 -2.0977184 -2.0965192 :EIG00016: -2.0965116 -2.0871999 -2.0826003 -1.3187386 -1.2843497 :EIG00021: -0.7668645 -0.7668645 -0.7626558 -0.7591227 -0.7591227 :EIG00026: -0.7488370 -0.4060089 -0.3169645 0.0157055 0.0183558 :EIG00031: 0.0183558 0.0392137 0.1087388 0.1087388 0.1355699 :EIG00036: 0.1761971 0.2073109 0.2073109 0.2524134 0.2774400 :EIG00041: 0.2774400 0.3557923 0.3926562 0.3949652 0.4222339 :EIG00046: 0.4222339 0.4388384 0.5192191 0.6255149 0.6255149 :EIG00051: 0.6770816 0.6781862 0.7129049 0.7232183 0.8581912 :EIG00056: 0.8863925 0.9141900 0.9265351 0.9314407 0.9534402 :EIG00061: 0.9534402 0.9553751 0.9752439 0.9752439 1.0668618 :EIG00066: 1.0668618 1.0899844 1.1743930 1.2648534 1.2648534 :EIG00071: 1.2708127 1.3248610 1.4000970 1.4472306 1.4522252 :EIG00076: 1.4522252 1.4640872 1.4640872 1.5429229 1.6150083 :EIG00081: 1.6231881 1.7366664 1.7366664 1.7552310 1.8074487 :EIG00086: 1.8136897 1.8136897 1.8223205 1.8752769 1.9959819 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200575 0.240780 2.00000000 :BAN00039: 39 0.215486 0.297454 2.00000000 :BAN00040: 40 0.234369 0.297454 2.00000000 :BAN00041: 41 0.267055 0.324400 2.00000000 :BAN00042: 42 0.298201 0.357471 2.00000000 :BAN00043: 43 0.304896 0.394963 2.00000000 :BAN00044: 44 0.304896 0.399499 2.00000000 :BAN00045: 45 0.357392 0.422412 1.93179774 :BAN00046: 46 0.358597 0.422412 1.90223044 :BAN00047: 47 0.379090 0.521299 0.08620544 :BAN00048: 48 0.379090 0.534102 0.07978453 :BAN00049: 49 0.464428 0.625515 0.00000000 :BAN00050: 50 0.464428 0.625515 0.00000000 :BAN00051: 51 0.662050 0.781340 0.00000000 :BAN00052: 52 0.678186 0.807568 0.00000000 :BAN00053: 53 0.712905 0.835200 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1913 0.0269 2.1227 4.3116 0.0000 1.3062 1.2681 1.1714 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1170 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.693646 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610710.0156 0.0104 0.5465 1.0642 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5989 0.2169 0.0566 0.3253 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.747967 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537992 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810286 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496595 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617863 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161752839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378885302 Ry :2S 001: 2S -59.303440603 Ry :2PP001: 2P* -51.005627032 Ry :2P 001: 2P -50.088206433 Ry :3S 001: 3S -5.972118491 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.498 0.000 0.000 -605.498 :1S 002: 1S -860.201266645 Ry :2S 002: 2S -108.334357614 Ry :2PP002: 2P* -96.690816042 Ry :2P 002: 2P -94.003544081 Ry :3S 002: 3S -13.091680905 Ry :3PP002: 3P* -9.180652037 Ry :3P 002: 3P -8.811612566 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.172 0.000 0.000 144.172 :1S 003: 1S -1169.979295517 Ry :2S 003: 2S -157.590103805 Ry :2PP003: 2P* -143.328341063 Ry :2P 003: 2P -138.300333549 Ry :3S 003: 3S -23.588803237 Ry :3PP003: 3P* -18.410024848 Ry :3P 003: 3P -17.639256771 Ry :3DD003: 3D* -8.552429773 Ry :3D 003: 3D -8.417933947 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733344657 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947938 0.000000 14883.123682 14889.071619 :RTO002: 2 38.928228 0.000000 34991.548505 35030.476732 :RTO003: 3 135.806808 0.000000 59854.015220 59989.822027 :RTO004: 4 23.398882 0.000000 439.210894 462.609777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1843506 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548034 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8167029 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378299 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379704 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000514 :DIS : CHARGE DISTANCE ( 0.0014232 for atom 1 spin 1) 0.0006283 :BIG check (qbig,qrms,qtot) 0.474D-03 0.602D-03 0.628D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15014 DISTAN 0.0002689 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003395 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 1.0537 Expected 0.1033 Next 0.0708 All 1.0608 :INFO : Bounds 0.483D-01 0.200D+00 0.141D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 3.411 RED 1.054 PRED 0.103 NEXT 0.071 :INFO : DMIXM and Projections 0.483D-01 0.708D-01 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.171D-03 ANGLE= 107.0 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.709D-03 ANGLE= 108.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896235 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177187 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379723 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.369 0.000 0.000 176.369 partial forces :FOR003: 3.ATOM 1.627 0.000 0.000 1.627 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.369 partial forces :FCA003: 3.ATOM 0.000 0.000 1.627 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.369000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.627000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE910:910. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40757E+00 :EFG001: EFG = 0.73202 *10**21 V / m**2 V20 TOT/SRF= 0.63395 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36601 0.00000 0.00000 -0.36601 0.00000 0.00000 0.00000 -0.36601 0.00000 0.00000 -0.36601 0.00000 0.00000 0.00000 0.73202 0.00000 0.00000 0.73202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79795 *10**21 V / m**2 V20 TOT/SRF= -2.42310 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39898 0.00000 0.00000 1.39898 0.00000 0.00000 0.00000 1.39898 0.00000 0.00000 1.39898 0.00000 0.00000 0.00000 -2.79795 0.00000 0.00000 -2.79795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.82752 *10**21 V / m**2 V20 TOT/SRF= -1.58268 -0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91376 0.00000 0.00000 0.91376 0.00000 0.00000 0.00000 0.91376 0.00000 0.00000 0.91376 0.00000 0.00000 0.00000 -1.82752 0.00000 0.00000 -1.82752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.67996 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67996 0.00000 0.00000 1.67996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.931 0.000 0.000 781.931 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.649 0.000 0.000 -142.649 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430504E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430504E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637286E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637286E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171025E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171025E-01 :DEN : DENSITY INTEGRALS = -11403.544738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21498 -0.45174 -0.76323 v5,v5c,v5x -0.36596 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78473 -0.59170 v5,v5c,v5x 0.19303 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836994 -3.4836994 -3.4789912 -3.4789912 -3.4732878 :EIG00006: -3.4722724 -2.0988195 -2.0987528 -2.0978995 -2.0978710 :EIG00011: -2.0977734 -2.0977734 -2.0977195 -2.0977195 -2.0965201 :EIG00016: -2.0965126 -2.0871936 -2.0825939 -1.3187295 -1.2843405 :EIG00021: -0.7668580 -0.7668580 -0.7626502 -0.7591162 -0.7591162 :EIG00026: -0.7488315 -0.4060157 -0.3169694 0.0157130 0.0183647 :EIG00031: 0.0183647 0.0392224 0.1087478 0.1087478 0.1355661 :EIG00036: 0.1761945 0.2073053 0.2073053 0.2524115 0.2774339 :EIG00041: 0.2774339 0.3557872 0.3926533 0.3949657 0.4222292 :EIG00046: 0.4222292 0.4388399 0.5192191 0.6255128 0.6255128 :EIG00051: 0.6770823 0.6781847 0.7129050 0.7232160 0.8581941 :EIG00056: 0.8863985 0.9141930 0.9265403 0.9314372 0.9534395 :EIG00061: 0.9534395 0.9553783 0.9752453 0.9752453 1.0668636 :EIG00066: 1.0668636 1.0899831 1.1743947 1.2648546 1.2648546 :EIG00071: 1.2708118 1.3248632 1.4000943 1.4472254 1.4522219 :EIG00076: 1.4522219 1.4640893 1.4640893 1.5429165 1.6150078 :EIG00081: 1.6231883 1.7366656 1.7366656 1.7552356 1.8074492 :EIG00086: 1.8136893 1.8136893 1.8223221 1.8752730 1.9959830 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200571 0.240775 2.00000000 :BAN00039: 39 0.215481 0.297448 2.00000000 :BAN00040: 40 0.234366 0.297448 2.00000000 :BAN00041: 41 0.267050 0.324397 2.00000000 :BAN00042: 42 0.298197 0.357466 2.00000000 :BAN00043: 43 0.304894 0.394964 2.00000000 :BAN00044: 44 0.304894 0.399496 2.00000000 :BAN00045: 45 0.357388 0.422407 1.93179700 :BAN00046: 46 0.358594 0.422407 1.90222917 :BAN00047: 47 0.379087 0.521298 0.08619762 :BAN00048: 48 0.379087 0.534102 0.07977621 :BAN00049: 49 0.464427 0.625513 0.00000000 :BAN00050: 50 0.464427 0.625513 0.00000000 :BAN00051: 51 0.662052 0.781340 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712905 0.835200 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1912 0.0269 2.1227 4.3116 0.0000 1.3062 1.2681 1.1714 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1170 0.3390 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.691530 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817515 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610710.0156 0.0104 0.5465 1.0642 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5989 0.2169 0.0566 0.3253 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.747854 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537989 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810238 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496591 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617917 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161649539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378853592 Ry :2S 001: 2S -59.303420564 Ry :2PP001: 2P* -51.005605284 Ry :2P 001: 2P -50.088184838 Ry :3S 001: 3S -5.972117018 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.508 0.000 0.000 -605.508 :1S 002: 1S -860.201262126 Ry :2S 002: 2S -108.334354947 Ry :2PP002: 2P* -96.690813045 Ry :2P 002: 2P -94.003541129 Ry :3S 002: 3S -13.091681961 Ry :3PP002: 3P* -9.180653107 Ry :3P 002: 3P -8.811613693 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.247 0.000 0.000 144.247 :1S 003: 1S -1169.979289942 Ry :2S 003: 2S -157.590097978 Ry :2PP003: 2P* -143.328335294 Ry :2P 003: 2P -138.300327770 Ry :3S 003: 3S -23.588796804 Ry :3PP003: 3P* -18.410018427 Ry :3P 003: 3P -17.639250340 Ry :3DD003: 3D* -8.552423381 Ry :3D 003: 3D -8.417927551 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733336126 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948010 0.000000 14883.122781 14889.070791 :RTO002: 2 38.928265 0.000000 34991.548205 35030.476470 :RTO003: 3 135.806757 0.000000 59854.015198 59989.821955 :RTO004: 4 23.398880 0.000000 439.210895 462.609774 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1843604 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548023 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8167063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378260 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965913 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896235 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177187 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379723 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001158 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0014391 for atom 1 spin 1) 0.0006345 :BIG check (qbig,qrms,qtot) 0.480D-03 0.607D-03 0.634D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15018 DISTAN 0.0002743 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003420 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 1.0136 Expected 0.0708 Next 0.0671 All 1.0079 :INFO : Bounds 0.479D-01 0.200D+00 0.149D+01 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 3.407 RED 1.014 PRED 0.071 NEXT 0.067 :INFO : DMIXM and Projections 0.479D-01 0.671D-01 :DIRP : |BROYD|= 0.247D-04 |PRATT|= 0.173D-03 ANGLE= 130.8 DEGREES :DIRB : |BROYD|= 0.728D-04 |PRATT|= 0.708D-03 ANGLE= 131.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379716 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.423 0.000 0.000 176.423 partial forces :FOR003: 3.ATOM 1.598 0.000 0.000 1.598 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.423 partial forces :FCA003: 3.ATOM 0.000 0.000 1.598 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.423000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.598000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE911:911. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40757E+00 :EFG001: EFG = 0.73202 *10**21 V / m**2 V20 TOT/SRF= 0.63395 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36601 0.00000 0.00000 -0.36601 0.00000 0.00000 0.00000 -0.36601 0.00000 0.00000 -0.36601 0.00000 0.00000 0.00000 0.73202 0.00000 0.00000 0.73202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79816 *10**21 V / m**2 V20 TOT/SRF= -2.42327 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39908 0.00000 0.00000 1.39908 0.00000 0.00000 0.00000 1.39908 0.00000 0.00000 1.39908 0.00000 0.00000 0.00000 -2.79816 0.00000 0.00000 -2.79816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.82744 *10**21 V / m**2 V20 TOT/SRF= -1.58261 -0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91372 0.00000 0.00000 0.91372 0.00000 0.00000 0.00000 0.91372 0.00000 0.00000 0.91372 0.00000 0.00000 0.00000 -1.82744 0.00000 0.00000 -1.82744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.67998 *10**21 V / m**2 V20 TOT/SRF= 1.45491 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67998 0.00000 0.00000 1.67998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.843 0.000 0.000 781.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.558 0.000 0.000 -142.558 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637294E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171026E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171026E-01 :DEN : DENSITY INTEGRALS = -11403.544949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21497 -0.45174 -0.76323 v5,v5c,v5x -0.36596 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78473 -0.59170 v5,v5c,v5x 0.19303 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836960 -3.4836960 -3.4789877 -3.4789877 -3.4732861 :EIG00006: -3.4722707 -2.0988149 -2.0987483 -2.0978949 -2.0978664 :EIG00011: -2.0977688 -2.0977688 -2.0977149 -2.0977149 -2.0965155 :EIG00016: -2.0965080 -2.0871956 -2.0825959 -1.3187331 -1.2843442 :EIG00021: -0.7668600 -0.7668600 -0.7626521 -0.7591182 -0.7591182 :EIG00026: -0.7488334 -0.4060126 -0.3169664 0.0157103 0.0183613 :EIG00031: 0.0183613 0.0392190 0.1087443 0.1087443 0.1355682 :EIG00036: 0.1761970 0.2073079 0.2073079 0.2524152 0.2774368 :EIG00041: 0.2774368 0.3557891 0.3926548 0.3949693 0.4222317 :EIG00046: 0.4222317 0.4388436 0.5192200 0.6255149 0.6255149 :EIG00051: 0.6770824 0.6781854 0.7129049 0.7232184 0.8581934 :EIG00056: 0.8863968 0.9141925 0.9265389 0.9314381 0.9534402 :EIG00061: 0.9534402 0.9553773 0.9752449 0.9752449 1.0668634 :EIG00066: 1.0668634 1.0899831 1.1743945 1.2648547 1.2648547 :EIG00071: 1.2708130 1.3248626 1.4000962 1.4472272 1.4522228 :EIG00076: 1.4522228 1.4640889 1.4640889 1.5429185 1.6150081 :EIG00081: 1.6231880 1.7366658 1.7366658 1.7552347 1.8074490 :EIG00086: 1.8136900 1.8136900 1.8223216 1.8752737 1.9959828 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200573 0.240778 2.00000000 :BAN00039: 39 0.215483 0.297451 2.00000000 :BAN00040: 40 0.234368 0.297451 2.00000000 :BAN00041: 41 0.267053 0.324400 2.00000000 :BAN00042: 42 0.298199 0.357468 2.00000000 :BAN00043: 43 0.304896 0.394967 2.00000000 :BAN00044: 44 0.304896 0.399498 2.00000000 :BAN00045: 45 0.357390 0.422410 1.93179653 :BAN00046: 46 0.358596 0.422410 1.90222859 :BAN00047: 47 0.379089 0.521300 0.08619841 :BAN00048: 48 0.379089 0.534103 0.07977647 :BAN00049: 49 0.464430 0.625515 0.00000000 :BAN00050: 50 0.464430 0.625515 0.00000000 :BAN00051: 51 0.662051 0.781340 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712905 0.835201 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1912 0.0269 2.1227 4.3116 0.0000 1.3062 1.2681 1.1714 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1170 0.3390 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.691055 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610710.0156 0.0104 0.5465 1.0642 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5989 0.2169 0.0566 0.3253 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.747908 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810234 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496593 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617881 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161534003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378849753 Ry :2S 001: 2S -59.303417121 Ry :2PP001: 2P* -51.005601783 Ry :2P 001: 2P -50.088181343 Ry :3S 001: 3S -5.972114131 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.456 0.000 0.000 -605.456 :1S 002: 1S -860.201257085 Ry :2S 002: 2S -108.334350134 Ry :2PP002: 2P* -96.690808204 Ry :2P 002: 2P -94.003536292 Ry :3S 002: 3S -13.091677280 Ry :3PP002: 3P* -9.180648433 Ry :3P 002: 3P -8.811609024 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.175 0.000 0.000 144.175 :1S 003: 1S -1169.979292731 Ry :2S 003: 2S -157.590100655 Ry :2PP003: 2P* -143.328337991 Ry :2P 003: 2P -138.300330464 Ry :3S 003: 3S -23.588799241 Ry :3PP003: 3P* -18.410020866 Ry :3P 003: 3P -17.639252773 Ry :3DD003: 3D* -8.552425822 Ry :3D 003: 3D -8.417929989 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733339818 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948005 0.000000 14883.122742 14889.070746 :RTO002: 2 38.928199 0.000000 34991.548190 35030.476389 :RTO003: 3 135.806781 0.000000 59854.015205 59989.821986 :RTO004: 4 23.398883 0.000000 439.210894 462.609777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1843749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547942 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8167032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378278 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379716 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009363 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000515 :DIS : CHARGE DISTANCE ( 0.0014360 for atom 1 spin 1) 0.0006345 :BIG check (qbig,qrms,qtot) 0.479D-03 0.608D-03 0.634D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15018 DISTAN 0.0002758 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003426 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 1.0037 Expected 0.0671 Next 0.0317 All 1.0020 :INFO : Bounds 0.478D-01 0.200D+00 0.315D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 3.404 RED 1.004 PRED 0.067 NEXT 0.032 :INFO : DMIXM and Projections 0.478D-01 0.317D-01 :DIRP : |BROYD|= 0.518D-03 |PRATT|= 0.174D-03 ANGLE= 123.8 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.708D-03 ANGLE= 130.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895827 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177878 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379712 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.387 0.000 0.000 176.387 partial forces :FOR003: 3.ATOM 1.617 0.000 0.000 1.617 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.387 partial forces :FCA003: 3.ATOM 0.000 0.000 1.617 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.617000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE912:912. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.72489 *10**21 V / m**2 V20 TOT/SRF= 0.62777 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36244 0.00000 0.00000 -0.36244 0.00000 0.00000 0.00000 -0.36244 0.00000 0.00000 -0.36244 0.00000 0.00000 0.00000 0.72489 0.00000 0.00000 0.72489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.80283 *10**21 V / m**2 V20 TOT/SRF= -2.42732 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40141 0.00000 0.00000 1.40141 0.00000 0.00000 0.00000 1.40141 0.00000 0.00000 1.40141 0.00000 0.00000 0.00000 -2.80283 0.00000 0.00000 -2.80283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.82690 *10**21 V / m**2 V20 TOT/SRF= -1.58214 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91345 0.00000 0.00000 0.91345 0.00000 0.00000 0.00000 0.91345 0.00000 0.00000 0.91345 0.00000 0.00000 0.00000 -1.82690 0.00000 0.00000 -1.82690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68060 *10**21 V / m**2 V20 TOT/SRF= 1.45544 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68060 0.00000 0.00000 1.68060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.418 0.000 0.000 781.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.070 0.000 0.000 -142.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429464E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637350E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637350E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :DEN : DENSITY INTEGRALS = -11403.547044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45175 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21498 -0.45175 -0.76323 v5,v5c,v5x -0.36597 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837063 -3.4837063 -3.4789980 -3.4789980 -3.4733229 :EIG00006: -3.4723076 -2.0987799 -2.0987132 -2.0978597 -2.0978311 :EIG00011: -2.0977322 -2.0977322 -2.0976783 -2.0976783 -2.0964786 :EIG00016: -2.0964710 -2.0871918 -2.0825921 -1.3187338 -1.2843452 :EIG00021: -0.7668555 -0.7668555 -0.7626494 -0.7591136 -0.7591136 :EIG00026: -0.7488309 -0.4060070 -0.3169556 0.0157108 0.0183610 :EIG00031: 0.0183610 0.0392191 0.1087434 0.1087434 0.1355666 :EIG00036: 0.1761938 0.2072943 0.2072943 0.2524058 0.2774306 :EIG00041: 0.2774306 0.3557615 0.3926364 0.3949591 0.4222145 :EIG00046: 0.4222145 0.4388357 0.5192234 0.6255125 0.6255125 :EIG00051: 0.6770803 0.6781879 0.7129060 0.7232152 0.8581962 :EIG00056: 0.8864025 0.9141988 0.9265452 0.9314291 0.9534420 :EIG00061: 0.9534420 0.9553781 0.9752467 0.9752467 1.0668674 :EIG00066: 1.0668674 1.0899783 1.1743950 1.2648591 1.2648591 :EIG00071: 1.2708185 1.3248659 1.4000966 1.4472279 1.4522162 :EIG00076: 1.4522162 1.4640921 1.4640921 1.5429126 1.6150067 :EIG00081: 1.6231858 1.7366648 1.7366648 1.7552358 1.8074499 :EIG00086: 1.8136939 1.8136939 1.8223215 1.8752670 1.9959848 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200570 0.240778 2.00000000 :BAN00039: 39 0.215472 0.297442 2.00000000 :BAN00040: 40 0.234363 0.297442 2.00000000 :BAN00041: 41 0.267047 0.324385 2.00000000 :BAN00042: 42 0.298181 0.357440 2.00000000 :BAN00043: 43 0.304891 0.394957 2.00000000 :BAN00044: 44 0.304891 0.399481 2.00000000 :BAN00045: 45 0.357368 0.422393 1.93182142 :BAN00046: 46 0.358577 0.422393 1.90224403 :BAN00047: 47 0.379064 0.521295 0.08618819 :BAN00048: 48 0.379064 0.534104 0.07974636 :BAN00049: 49 0.464416 0.625513 0.00000000 :BAN00050: 50 0.464416 0.625513 0.00000000 :BAN00051: 51 0.662054 0.781339 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712906 0.835201 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90444 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50283 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1914 0.0269 2.1227 4.3116 0.0000 1.3063 1.2681 1.1713 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1172 0.3390 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.682721 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610610.0156 0.0104 0.5464 1.0642 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0976 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5988 0.2169 0.0566 0.3253 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.746863 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809941 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496594 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617826 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161219832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378817904 Ry :2S 001: 2S -59.303408634 Ry :2PP001: 2P* -51.005590021 Ry :2P 001: 2P -50.088169873 Ry :3S 001: 3S -5.972132782 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.125 0.000 0.000 -605.125 :1S 002: 1S -860.201206944 Ry :2S 002: 2S -108.334305641 Ry :2PP002: 2P* -96.690762858 Ry :2P 002: 2P -94.003491062 Ry :3S 002: 3S -13.091639983 Ry :3PP002: 3P* -9.180611223 Ry :3P 002: 3P -8.811571938 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.776 0.000 0.000 143.776 :1S 003: 1S -1169.979295787 Ry :2S 003: 2S -157.590102403 Ry :2PP003: 2P* -143.328340001 Ry :2P 003: 2P -138.300332429 Ry :3S 003: 3S -23.588798086 Ry :3PP003: 3P* -18.410019751 Ry :3P 003: 3P -17.639251593 Ry :3DD003: 3D* -8.552424776 Ry :3D 003: 3D -8.417928919 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733341129 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948215 0.000000 14883.120922 14889.069137 :RTO002: 2 38.927649 0.000000 34991.547513 35030.475162 :RTO003: 3 135.806738 0.000000 59854.015196 59989.821934 :RTO004: 4 23.398887 0.000000 439.210892 462.609779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8166069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378178 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895827 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177878 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379712 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010811 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001234 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000471 :DIS : CHARGE DISTANCE ( 0.0015880 for atom 1 spin 1) 0.0007099 :BIG check (qbig,qrms,qtot) 0.529D-03 0.681D-03 0.710D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15029 DISTAN 0.0003164 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003914 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 1.1449 Expected 0.0317 Next 0.0282 All 1.1428 :INFO : Bounds 0.418D-01 0.200D+00 0.355D+01 0.418D-01 :DIRM : MEMORY 8/8 RESCALE 3.400 RED 1.145 PRED 0.032 NEXT 0.028 :INFO : DMIXM and Projections 0.418D-01 0.282D-01 :DIRP : |BROYD|= 0.337D-04 |PRATT|= 0.174D-03 ANGLE= 149.9 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.708D-03 ANGLE= 134.0 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379711 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.293 0.000 0.000 176.293 partial forces :FOR003: 3.ATOM 1.706 0.000 0.000 1.706 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.293 partial forces :FCA003: 3.ATOM 0.000 0.000 1.706 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.293000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.706000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE913:913. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40754E+00 :EFG001: EFG = 0.72509 *10**21 V / m**2 V20 TOT/SRF= 0.62795 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36254 0.00000 0.00000 -0.36254 0.00000 0.00000 0.00000 -0.36254 0.00000 0.00000 -0.36254 0.00000 0.00000 0.00000 0.72509 0.00000 0.00000 0.72509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.80306 *10**21 V / m**2 V20 TOT/SRF= -2.42752 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40153 0.00000 0.00000 1.40153 0.00000 0.00000 0.00000 1.40153 0.00000 0.00000 1.40153 0.00000 0.00000 0.00000 -2.80306 0.00000 0.00000 -2.80306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.82678 *10**21 V / m**2 V20 TOT/SRF= -1.58204 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91339 0.00000 0.00000 0.91339 0.00000 0.00000 0.00000 0.91339 0.00000 0.00000 0.91339 0.00000 0.00000 0.00000 -1.82678 0.00000 0.00000 -1.82678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68062 *10**21 V / m**2 V20 TOT/SRF= 1.45546 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 1.68062 0.00000 0.00000 1.68062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.435 0.000 0.000 781.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.062 0.000 0.000 -142.062 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429413E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429413E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637347E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637347E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :DEN : DENSITY INTEGRALS = -11403.547244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45175 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21498 -0.45175 -0.76323 v5,v5c,v5x -0.36597 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837074 -3.4837074 -3.4789991 -3.4789991 -3.4733269 :EIG00006: -3.4723116 -2.0987775 -2.0987108 -2.0978572 -2.0978287 :EIG00011: -2.0977297 -2.0977297 -2.0976759 -2.0976759 -2.0964761 :EIG00016: -2.0964685 -2.0871908 -2.0825911 -1.3187322 -1.2843435 :EIG00021: -0.7668543 -0.7668543 -0.7626486 -0.7591125 -0.7591125 :EIG00026: -0.7488301 -0.4060074 -0.3169552 0.0157122 0.0183625 :EIG00031: 0.0183625 0.0392208 0.1087450 0.1087450 0.1355659 :EIG00036: 0.1761930 0.2072923 0.2072923 0.2524043 0.2774293 :EIG00041: 0.2774293 0.3557583 0.3926344 0.3949578 0.4222122 :EIG00046: 0.4222122 0.4388347 0.5192238 0.6255121 0.6255121 :EIG00051: 0.6770801 0.6781880 0.7129062 0.7232144 0.8581967 :EIG00056: 0.8864038 0.9142000 0.9265464 0.9314279 0.9534419 :EIG00061: 0.9534419 0.9553787 0.9752469 0.9752469 1.0668680 :EIG00066: 1.0668680 1.0899779 1.1743951 1.2648597 1.2648597 :EIG00071: 1.2708188 1.3248667 1.4000963 1.4472274 1.4522152 :EIG00076: 1.4522152 1.4640929 1.4640929 1.5429111 1.6150066 :EIG00081: 1.6231856 1.7366647 1.7366647 1.7552363 1.8074502 :EIG00086: 1.8136942 1.8136942 1.8223218 1.8752661 1.9959853 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200569 0.240777 2.00000000 :BAN00039: 39 0.215471 0.297441 2.00000000 :BAN00040: 40 0.234362 0.297441 2.00000000 :BAN00041: 41 0.267046 0.324383 2.00000000 :BAN00042: 42 0.298178 0.357437 2.00000000 :BAN00043: 43 0.304891 0.394956 2.00000000 :BAN00044: 44 0.304891 0.399479 2.00000000 :BAN00045: 45 0.357366 0.422390 1.93182429 :BAN00046: 46 0.358575 0.422390 1.90224609 :BAN00047: 47 0.379061 0.521294 0.08618656 :BAN00048: 48 0.379061 0.534104 0.07974307 :BAN00049: 49 0.464414 0.625512 0.00000000 :BAN00050: 50 0.464414 0.625512 0.00000000 :BAN00051: 51 0.662055 0.781338 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712906 0.835201 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90444 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50283 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1914 0.0269 2.1227 4.3116 0.0000 1.3063 1.2681 1.1713 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1172 0.3390 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.681790 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610610.0156 0.0104 0.5464 1.0642 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0976 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5988 0.2169 0.0566 0.3253 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.746757 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.537979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809896 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496594 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617833 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161192017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378816286 Ry :2S 001: 2S -59.303407752 Ry :2PP001: 2P* -51.005589001 Ry :2P 001: 2P -50.088168865 Ry :3S 001: 3S -5.972134704 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.128 0.000 0.000 -605.128 :1S 002: 1S -860.201204286 Ry :2S 002: 2S -108.334303222 Ry :2PP002: 2P* -96.690760417 Ry :2P 002: 2P -94.003488624 Ry :3S 002: 3S -13.091637441 Ry :3PP002: 3P* -9.180608687 Ry :3P 002: 3P -8.811569401 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.768 0.000 0.000 143.768 :1S 003: 1S -1169.979294867 Ry :2S 003: 2S -157.590101465 Ry :2PP003: 2P* -143.328339066 Ry :2P 003: 2P -138.300331494 Ry :3S 003: 3S -23.588797118 Ry :3PP003: 3P* -18.410018782 Ry :3P 003: 3P -17.639250624 Ry :3DD003: 3D* -8.552423807 Ry :3D 003: 3D -8.417927949 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733339064 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948242 0.000000 14883.120840 14889.069082 :RTO002: 2 38.927603 0.000000 34991.547501 35030.475105 :RTO003: 3 135.806728 0.000000 59854.015195 59989.821923 :RTO004: 4 23.398885 0.000000 439.210891 462.609776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1841874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0550043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8165980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378166 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965935 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379711 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016053 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010950 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001245 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000477 :DIS : CHARGE DISTANCE ( 0.0016053 for atom 1 spin 1) 0.0007181 :BIG check (qbig,qrms,qtot) 0.535D-03 0.689D-03 0.718D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15029 DISTAN 0.0003204 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003961 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 1.0122 Expected 0.0282 Next 0.0285 All 1.0119 :INFO : Bounds 0.414D-01 0.200D+00 0.350D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.395 RED 1.012 PRED 0.028 NEXT 0.029 :INFO : DMIXM and Projections 0.414D-01 0.285D-01 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.174D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.708D-03 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896014 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177131 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379705 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.307 0.000 0.000 176.307 partial forces :FOR003: 3.ATOM 1.706 0.000 0.000 1.706 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.307 partial forces :FCA003: 3.ATOM 0.000 0.000 1.706 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.307000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.706000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE914:914. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40761E+00 :EFG001: EFG = 0.72117 *10**21 V / m**2 V20 TOT/SRF= 0.62455 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36059 0.00000 0.00000 -0.36059 0.00000 0.00000 0.00000 -0.36059 0.00000 0.00000 -0.36059 0.00000 0.00000 0.00000 0.72117 0.00000 0.00000 0.72117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.80029 *10**21 V / m**2 V20 TOT/SRF= -2.42513 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40015 0.00000 0.00000 1.40015 0.00000 0.00000 0.00000 1.40015 0.00000 0.00000 1.40015 0.00000 0.00000 0.00000 -2.80029 0.00000 0.00000 -2.80029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.82857 *10**21 V / m**2 V20 TOT/SRF= -1.58359 -0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91429 0.00000 0.00000 0.91429 0.00000 0.00000 0.00000 0.91429 0.00000 0.00000 0.91429 0.00000 0.00000 0.00000 -1.82857 0.00000 0.00000 -1.82857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68052 *10**21 V / m**2 V20 TOT/SRF= 1.45537 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 1.68052 0.00000 0.00000 1.68052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.924 0.000 0.000 780.924 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.957 0.000 0.000 -141.957 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430052E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637444E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637444E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171061E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171061E-01 :DEN : DENSITY INTEGRALS = -11403.544837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45169 -0.76324 v5,v5c,v5x -0.36599 0.32810 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836822 -3.4836822 -3.4789741 -3.4789741 -3.4732671 :EIG00006: -3.4722517 -2.0988021 -2.0987354 -2.0978820 -2.0978535 :EIG00011: -2.0977550 -2.0977550 -2.0977011 -2.0977011 -2.0965014 :EIG00016: -2.0964939 -2.0872111 -2.0826112 -1.3187645 -1.2843765 :EIG00021: -0.7668764 -0.7668764 -0.7626646 -0.7591345 -0.7591345 :EIG00026: -0.7488462 -0.4059938 -0.3169545 0.0156841 0.0183311 :EIG00031: 0.0183311 0.0391884 0.1087130 0.1087130 0.1355809 :EIG00036: 0.1762119 0.2073263 0.2073263 0.2524361 0.2774555 :EIG00041: 0.2774555 0.3558074 0.3926659 0.3949859 0.4222507 :EIG00046: 0.4222507 0.4388593 0.5192202 0.6255234 0.6255234 :EIG00051: 0.6770818 0.6781879 0.7129025 0.7232330 0.8581869 :EIG00056: 0.8863805 0.9141820 0.9265249 0.9314470 0.9534443 :EIG00061: 0.9534443 0.9553669 0.9752418 0.9752418 1.0668582 :EIG00066: 1.0668582 1.0899829 1.1743927 1.2648516 1.2648516 :EIG00071: 1.2708167 1.3248531 1.4001067 1.4472392 1.4522325 :EIG00076: 1.4522325 1.4640812 1.4640812 1.5429384 1.6150091 :EIG00081: 1.6231869 1.7366666 1.7366666 1.7552259 1.8074454 :EIG00086: 1.8136904 1.8136904 1.8223165 1.8752796 1.9959758 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200590 0.240791 2.00000000 :BAN00039: 39 0.215501 0.297472 2.00000000 :BAN00040: 40 0.234383 0.297472 2.00000000 :BAN00041: 41 0.267071 0.324420 2.00000000 :BAN00042: 42 0.298220 0.357486 2.00000000 :BAN00043: 43 0.304904 0.394984 2.00000000 :BAN00044: 44 0.304904 0.399508 2.00000000 :BAN00045: 45 0.357407 0.422429 1.93178238 :BAN00046: 46 0.358611 0.422429 1.90221537 :BAN00047: 47 0.379108 0.521308 0.08621130 :BAN00048: 48 0.379108 0.534108 0.07979095 :BAN00049: 49 0.464446 0.625523 0.00000000 :BAN00050: 50 0.464446 0.625523 0.00000000 :BAN00051: 51 0.662046 0.781343 0.00000000 :BAN00052: 52 0.678188 0.807570 0.00000000 :BAN00053: 53 0.712902 0.835203 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055596 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1912 0.0269 2.1227 4.3116 0.0000 1.3062 1.2681 1.1714 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1170 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.693217 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610710.0156 0.0104 0.5465 1.0642 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5989 0.2169 0.0566 0.3254 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.748294 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538001 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810543 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496612 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617642 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161338995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378826952 Ry :2S 001: 2S -59.303411944 Ry :2PP001: 2P* -51.005594663 Ry :2P 001: 2P -50.088174386 Ry :3S 001: 3S -5.972100089 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.929 0.000 0.000 -604.929 :1S 002: 1S -860.201229971 Ry :2S 002: 2S -108.334326285 Ry :2PP002: 2P* -96.690783668 Ry :2P 002: 2P -94.003511849 Ry :3S 002: 3S -13.091663504 Ry :3PP002: 3P* -9.180634692 Ry :3P 002: 3P -8.811595441 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.697 0.000 0.000 143.697 :1S 003: 1S -1169.979315735 Ry :2S 003: 2S -157.590122200 Ry :2PP003: 2P* -143.328359831 Ry :2P 003: 2P -138.300352253 Ry :3S 003: 3S -23.588817441 Ry :3PP003: 3P* -18.410039111 Ry :3P 003: 3P -17.639270944 Ry :3DD003: 3D* -8.552444153 Ry :3D 003: 3D -8.417948292 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733378517 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947838 0.000000 14883.121698 14889.069536 :RTO002: 2 38.928125 0.000000 34991.547548 35030.475673 :RTO003: 3 135.806917 0.000000 59854.015228 59989.822145 :RTO004: 4 23.398924 0.000000 439.210899 462.609823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1844467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8167223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378388 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177131 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379705 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009058 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001060 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000346 :DIS : CHARGE DISTANCE ( 0.0013409 for atom 1 spin 1) 0.0005968 :BIG check (qbig,qrms,qtot) 0.447D-03 0.573D-03 0.597D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15030 DISTAN 0.0002661 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003300 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 0.8319 Expected 0.0285 Next 0.0339 All 0.8331 :INFO : Bounds 0.496D-01 0.200D+00 0.295D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.390 RED 0.832 PRED 0.029 NEXT 0.034 :INFO : DMIXM and Projections 0.496D-01 0.339D-01 :DIRP : |BROYD|= 0.228D-04 |PRATT|= 0.173D-03 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.893D-04 |PRATT|= 0.708D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966596 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721890 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.995 0.000 0.000 175.995 partial forces :FOR003: 3.ATOM 1.740 0.000 0.000 1.740 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.995 partial forces :FCA003: 3.ATOM 0.000 0.000 1.740 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.995000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.740000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE915:915. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40761E+00 :EFG001: EFG = 0.72062 *10**21 V / m**2 V20 TOT/SRF= 0.62407 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36031 0.00000 0.00000 -0.36031 0.00000 0.00000 0.00000 -0.36031 0.00000 0.00000 -0.36031 0.00000 0.00000 0.00000 0.72062 0.00000 0.00000 0.72062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.80021 *10**21 V / m**2 V20 TOT/SRF= -2.42505 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40011 0.00000 0.00000 1.40011 0.00000 0.00000 0.00000 1.40011 0.00000 0.00000 1.40011 0.00000 0.00000 0.00000 -2.80021 0.00000 0.00000 -2.80021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.82868 *10**21 V / m**2 V20 TOT/SRF= -1.58368 -0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91434 0.00000 0.00000 0.91434 0.00000 0.00000 0.00000 0.91434 0.00000 0.00000 0.91434 0.00000 0.00000 0.00000 -1.82868 0.00000 0.00000 -1.82868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68052 *10**21 V / m**2 V20 TOT/SRF= 1.45538 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 1.68052 0.00000 0.00000 1.68052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.898 0.000 0.000 780.898 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.954 0.000 0.000 -141.954 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430073E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430073E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637455E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637455E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171060E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171060E-01 :DEN : DENSITY INTEGRALS = -11403.544671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45169 -0.76324 v5,v5c,v5x -0.36599 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836808 -3.4836808 -3.4789726 -3.4789726 -3.4732627 :EIG00006: -3.4722473 -2.0988038 -2.0987371 -2.0978838 -2.0978552 :EIG00011: -2.0977567 -2.0977567 -2.0977028 -2.0977028 -2.0965032 :EIG00016: -2.0964956 -2.0872125 -2.0826127 -1.3187661 -1.2843781 :EIG00021: -0.7668779 -0.7668779 -0.7626658 -0.7591360 -0.7591360 :EIG00026: -0.7488474 -0.4059930 -0.3169544 0.0156827 0.0183295 :EIG00031: 0.0183295 0.0391868 0.1087114 0.1087114 0.1355819 :EIG00036: 0.1762130 0.2073286 0.2073286 0.2524379 0.2774573 :EIG00041: 0.2774573 0.3558109 0.3926682 0.3949874 0.4222533 :EIG00046: 0.4222533 0.4388606 0.5192200 0.6255243 0.6255243 :EIG00051: 0.6770820 0.6781879 0.7129023 0.7232340 0.8581863 :EIG00056: 0.8863790 0.9141809 0.9265235 0.9314482 0.9534444 :EIG00061: 0.9534444 0.9553662 0.9752414 0.9752414 1.0668576 :EIG00066: 1.0668576 1.0899834 1.1743925 1.2648511 1.2648511 :EIG00071: 1.2708166 1.3248522 1.4001073 1.4472400 1.4522335 :EIG00076: 1.4522335 1.4640805 1.4640805 1.5429400 1.6150093 :EIG00081: 1.6231870 1.7366668 1.7366668 1.7552253 1.8074451 :EIG00086: 1.8136901 1.8136901 1.8223162 1.8752804 1.9959752 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200592 0.240792 2.00000000 :BAN00039: 39 0.215503 0.297474 2.00000000 :BAN00040: 40 0.234384 0.297474 2.00000000 :BAN00041: 41 0.267072 0.324422 2.00000000 :BAN00042: 42 0.298223 0.357490 2.00000000 :BAN00043: 43 0.304905 0.394985 2.00000000 :BAN00044: 44 0.304905 0.399510 2.00000000 :BAN00045: 45 0.357410 0.422431 1.93177943 :BAN00046: 46 0.358614 0.422431 1.90221325 :BAN00047: 47 0.379111 0.521309 0.08621299 :BAN00048: 48 0.379111 0.534108 0.07979433 :BAN00049: 49 0.464448 0.625524 0.00000000 :BAN00050: 50 0.464448 0.625524 0.00000000 :BAN00051: 51 0.662045 0.781344 0.00000000 :BAN00052: 52 0.678188 0.807570 0.00000000 :BAN00053: 53 0.712902 0.835204 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1912 0.0269 2.1227 4.3116 0.0000 1.3062 1.2681 1.1714 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1169 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.694154 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.610710.0156 0.0104 0.5465 1.0643 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5989 0.2169 0.0566 0.3254 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.748404 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538003 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810586 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496613 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0097 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617632 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161344267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378827236 Ry :2S 001: 2S -59.303411862 Ry :2PP001: 2P* -51.005594663 Ry :2P 001: 2P -50.088174378 Ry :3S 001: 3S -5.972097757 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.919 0.000 0.000 -604.919 :1S 002: 1S -860.201232446 Ry :2S 002: 2S -108.334328432 Ry :2PP002: 2P* -96.690785861 Ry :2P 002: 2P -94.003514036 Ry :3S 002: 3S -13.091665320 Ry :3PP002: 3P* -9.180636500 Ry :3P 002: 3P -8.811597242 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.696 0.000 0.000 143.696 :1S 003: 1S -1169.979317254 Ry :2S 003: 2S -157.590123718 Ry :2PP003: 2P* -143.328361349 Ry :2P 003: 2P -138.300353771 Ry :3S 003: 3S -23.588818950 Ry :3PP003: 3P* -18.410040620 Ry :3P 003: 3P -17.639272452 Ry :3DD003: 3D* -8.552445661 Ry :3D 003: 3D -8.417949800 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733380015 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947814 0.000000 14883.121737 14889.069551 :RTO002: 2 38.928157 0.000000 34991.547562 35030.475718 :RTO003: 3 135.806934 0.000000 59854.015229 59989.822163 :RTO004: 4 23.398924 0.000000 439.210899 462.609823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1844646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8167301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378405 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966596 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008946 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001045 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0013239 for atom 1 spin 1) 0.0005894 :BIG check (qbig,qrms,qtot) 0.441D-03 0.566D-03 0.589D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15031 DISTAN 0.0002629 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003258 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9877 Expected 0.0339 Next 0.0386 All 0.9874 :INFO : Bounds 0.503D-01 0.200D+00 0.259D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.672 RED 0.988 PRED 0.034 NEXT 0.039 :INFO : DMIXM and Projections 0.503D-01 0.386D-01 :DIRP : |BROYD|= 0.219D-02 |PRATT|= 0.188D-03 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.766D-02 |PRATT|= 0.712D-03 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173241 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379592 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.979 0.000 0.000 175.979 partial forces :FOR003: 3.ATOM 1.742 0.000 0.000 1.742 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.979 partial forces :FCA003: 3.ATOM 0.000 0.000 1.742 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.979000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.742000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE916:916. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40791E+00 :EFG001: EFG = 0.69724 *10**21 V / m**2 V20 TOT/SRF= 0.60383 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34862 0.00000 0.00000 -0.34862 0.00000 0.00000 0.00000 -0.34862 0.00000 0.00000 -0.34862 0.00000 0.00000 0.00000 0.69724 0.00000 0.00000 0.69724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78771 *10**21 V / m**2 V20 TOT/SRF= -2.41423 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39386 0.00000 0.00000 1.39386 0.00000 0.00000 0.00000 1.39386 0.00000 0.00000 1.39386 0.00000 0.00000 0.00000 -2.78771 0.00000 0.00000 -2.78771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.83848 *10**21 V / m**2 V20 TOT/SRF= -1.59217 -0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91924 0.00000 0.00000 0.91924 0.00000 0.00000 0.00000 0.91924 0.00000 0.00000 0.91924 0.00000 0.00000 0.00000 -1.83848 0.00000 0.00000 -1.83848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68029 *10**21 V / m**2 V20 TOT/SRF= 1.45517 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68029 0.00000 0.00000 1.68029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.886 0.000 0.000 778.886 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.880 0.000 0.000 -141.880 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433406E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638145E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638145E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170984E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170984E-01 :DEN : DENSITY INTEGRALS = -11403.531622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21469 -0.45142 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59169 v5,v5c,v5x 0.19303 0.78471 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835588 -3.4835588 -3.4788511 -3.4788511 -3.4729726 :EIG00006: -3.4719572 -2.0989407 -2.0988741 -2.0980218 -2.0979932 :EIG00011: -2.0978963 -2.0978963 -2.0978425 -2.0978425 -2.0966433 :EIG00016: -2.0966358 -2.0873153 -2.0827147 -1.3189002 -1.2845138 :EIG00021: -0.7669882 -0.7669882 -0.7627471 -0.7592461 -0.7592461 :EIG00026: -0.7489283 -0.4059323 -0.3169546 0.0155641 0.0181977 :EIG00031: 0.0181977 0.0390508 0.1085795 0.1085795 0.1356529 :EIG00036: 0.1763036 0.2074914 0.2074914 0.2525904 0.2775816 :EIG00041: 0.2775816 0.3560487 0.3928217 0.3951223 0.4224382 :EIG00046: 0.4224382 0.4389792 0.5192032 0.6255785 0.6255785 :EIG00051: 0.6770893 0.6781855 0.7128850 0.7233200 0.8581372 :EIG00056: 0.8862659 0.9140958 0.9264174 0.9315389 0.9534538 :EIG00061: 0.9534538 0.9553116 0.9752139 0.9752139 1.0668110 :EIG00066: 1.0668110 1.0900081 1.1743814 1.2648115 1.2648115 :EIG00071: 1.2708055 1.3247843 1.4001562 1.4472942 1.4523153 :EIG00076: 1.4523153 1.4640268 1.4640268 1.5430667 1.6150211 :EIG00081: 1.6231942 1.7366752 1.7366752 1.7551791 1.8074215 :EIG00086: 1.8136707 1.8136707 1.8222915 1.8753423 1.9959285 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200690 0.240858 2.00000000 :BAN00039: 39 0.215647 0.297622 2.00000000 :BAN00040: 40 0.234481 0.297622 2.00000000 :BAN00041: 41 0.267191 0.324598 2.00000000 :BAN00042: 42 0.298426 0.357730 2.00000000 :BAN00043: 43 0.304970 0.395120 2.00000000 :BAN00044: 44 0.304970 0.399651 2.00000000 :BAN00045: 45 0.357608 0.422616 1.93157648 :BAN00046: 46 0.358790 0.422616 1.90206588 :BAN00047: 47 0.379340 0.521377 0.08633290 :BAN00048: 48 0.379340 0.534124 0.08002474 :BAN00049: 49 0.464604 0.625579 0.00000000 :BAN00050: 50 0.464604 0.625579 0.00000000 :BAN00051: 51 0.662003 0.781366 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835215 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1899 0.0269 2.1227 4.3115 0.0000 1.3057 1.2684 1.1718 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1157 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.749404 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818150 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1973 1.5995 0.2170 0.0566 0.3256 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.755898 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813891 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616898 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162171979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.643588323 = 26.2392987163 sum_i Sigma_oo(i)*n(i)/2= 82.3292999396 *n/2= 82.2907730908 :EORB -0.683123620876 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378881888 Ry :2S 001: 2S -59.303433140 Ry :2PP001: 2P* -51.005623198 Ry :2P 001: 2P -50.088202215 Ry :3S 001: 3S -5.971929825 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.227 0.000 0.000 -604.227 :1S 002: 1S -860.201407063 Ry :2S 002: 2S -108.334482106 Ry :2PP002: 2P* -96.690942107 Ry :2P 002: 2P -94.003669936 Ry :3S 002: 3S -13.091810326 Ry :3PP002: 3P* -9.180781053 Ry :3P 002: 3P -8.811741541 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.698 0.000 0.000 143.698 :1S 003: 1S -1169.979420664 Ry :2S 003: 2S -157.590227406 Ry :2PP003: 2P* -143.328464985 Ry :2P 003: 2P -138.300457415 Ry :3S 003: 3S -23.588922682 Ry :3PP003: 3P* -18.410144342 Ry :3P 003: 3P -17.639376166 Ry :3DD003: 3D* -8.552549371 Ry :3D 003: 3D -8.418053508 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733525482 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945868 0.000000 14883.125533 14889.071401 :RTO002: 2 38.930783 0.000000 34991.548305 35030.479087 :RTO003: 3 135.807988 0.000000 59854.015289 59989.823277 :RTO004: 4 23.399028 0.000000 439.210908 462.609935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173410 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173241 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379592 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000120 :DIS : CHARGE DISTANCE ( 0.0000305 for atom 1 spin 1) 0.0000173 :BIG check (qbig,qrms,qtot) 0.102D-04 0.141D-04 0.173D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000206 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000107 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.0599 Expected 0.0386 Next 0.9593 All 0.0371 :INFO : Bounds 0.101D+00 0.200D+00 0.104D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.419 RED 0.060 PRED 0.039 NEXT 0.959 :INFO : DMIXM and Projections 0.101D+00 0.959D+00 :DIRP : |BROYD|= 0.378D-04 |PRATT|= 0.273D-04 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.684D-04 |PRATT|= 0.526D-04 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532299 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379589 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966776 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721518 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.659 0.000 0.000 174.659 partial forces :FOR003: 3.ATOM 1.818 0.000 0.000 1.818 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.659 partial forces :FCA003: 3.ATOM 0.000 0.000 1.818 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.818000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE917:917. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.69640 *10**21 V / m**2 V20 TOT/SRF= 0.60310 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34820 0.00000 0.00000 -0.34820 0.00000 0.00000 0.00000 -0.34820 0.00000 0.00000 -0.34820 0.00000 0.00000 0.00000 0.69640 0.00000 0.00000 0.69640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78765 *10**21 V / m**2 V20 TOT/SRF= -2.41418 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39383 0.00000 0.00000 1.39383 0.00000 0.00000 0.00000 1.39383 0.00000 0.00000 1.39383 0.00000 0.00000 0.00000 -2.78765 0.00000 0.00000 -2.78765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.83880 *10**21 V / m**2 V20 TOT/SRF= -1.59245 -0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91940 0.00000 0.00000 0.91940 0.00000 0.00000 0.00000 0.91940 0.00000 0.00000 0.91940 0.00000 0.00000 0.00000 -1.83880 0.00000 0.00000 -1.83880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68034 *10**21 V / m**2 V20 TOT/SRF= 1.45522 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68034 0.00000 0.00000 1.68034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.067 0.000 0.000 779.067 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.964 0.000 0.000 -141.964 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638164E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170985E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170985E-01 :DEN : DENSITY INTEGRALS = -11403.531523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21469 -0.45142 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835623 -3.4835623 -3.4788545 -3.4788545 -3.4729749 :EIG00006: -3.4719594 -2.0989424 -2.0988757 -2.0980234 -2.0979949 :EIG00011: -2.0978980 -2.0978980 -2.0978442 -2.0978442 -2.0966450 :EIG00016: -2.0966374 -2.0873138 -2.0827133 -1.3188975 -1.2845111 :EIG00021: -0.7669867 -0.7669867 -0.7627459 -0.7592446 -0.7592446 :EIG00026: -0.7489271 -0.4059350 -0.3169564 0.0155662 0.0182004 :EIG00031: 0.0182004 0.0390534 0.1085822 0.1085822 0.1356512 :EIG00036: 0.1763009 0.2074888 0.2074888 0.2525864 0.2775790 :EIG00041: 0.2775790 0.3560464 0.3928204 0.3951186 0.4224355 :EIG00046: 0.4224355 0.4389754 0.5192028 0.6255772 0.6255772 :EIG00051: 0.6770893 0.6781848 0.7128853 0.7233173 0.8581377 :EIG00056: 0.8862675 0.9140968 0.9264188 0.9315375 0.9534532 :EIG00061: 0.9534532 0.9553123 0.9752140 0.9752140 1.0668113 :EIG00066: 1.0668113 1.0900080 1.1743815 1.2648115 1.2648115 :EIG00071: 1.2708051 1.3247847 1.4001547 1.4472928 1.4523139 :EIG00076: 1.4523139 1.4640273 1.4640273 1.5430640 1.6150209 :EIG00081: 1.6231942 1.7366748 1.7366748 1.7551800 1.8074216 :EIG00086: 1.8136703 1.8136703 1.8222923 1.8753413 1.9959286 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200688 0.240856 2.00000000 :BAN00039: 39 0.215645 0.297619 2.00000000 :BAN00040: 40 0.234478 0.297619 2.00000000 :BAN00041: 41 0.267188 0.324595 2.00000000 :BAN00042: 42 0.298422 0.357728 2.00000000 :BAN00043: 43 0.304969 0.395117 2.00000000 :BAN00044: 44 0.304969 0.399649 2.00000000 :BAN00045: 45 0.357606 0.422613 1.93158053 :BAN00046: 46 0.358788 0.422613 1.90207053 :BAN00047: 47 0.379338 0.521375 0.08633378 :BAN00048: 48 0.379338 0.534123 0.08002545 :BAN00049: 49 0.464601 0.625577 0.00000000 :BAN00050: 50 0.464601 0.625577 0.00000000 :BAN00051: 51 0.662003 0.781365 0.00000000 :BAN00052: 52 0.678185 0.807570 0.00000000 :BAN00053: 53 0.712885 0.835214 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.934377 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740281 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809278 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617823 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161477898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378884267 Ry :2S 001: 2S -59.303435769 Ry :2PP001: 2P* -51.005625778 Ry :2P 001: 2P -50.088204798 Ry :3S 001: 3S -5.971932823 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.333 0.000 0.000 -604.333 :1S 002: 1S -860.201409829 Ry :2S 002: 2S -108.334484465 Ry :2PP002: 2P* -96.690944541 Ry :2P 002: 2P -94.003672361 Ry :3S 002: 3S -13.091811982 Ry :3PP002: 3P* -9.180782712 Ry :3P 002: 3P -8.811743191 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.762 0.000 0.000 143.762 :1S 003: 1S -1169.979418336 Ry :2S 003: 2S -157.590225277 Ry :2PP003: 2P* -143.328462818 Ry :2P 003: 2P -138.300455255 Ry :3S 003: 3S -23.588920973 Ry :3PP003: 3P* -18.410142629 Ry :3P 003: 3P -17.639374463 Ry :3DD003: 3D* -8.552547649 Ry :3D 003: 3D -8.418051790 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733523517 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945495 0.000000 14883.125461 14889.070956 :RTO002: 2 38.931517 0.000000 34991.548286 35030.479804 :RTO003: 3 135.807901 0.000000 59854.015262 59989.823162 :RTO004: 4 23.399006 0.000000 439.210909 462.609915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534977 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173770 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379497 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966676 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532299 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379589 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966776 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0004604 for atom 1 spin 1) 0.0001325 :BIG check (qbig,qrms,qtot) 0.153D-03 0.164D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001850 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003749 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 25.6640 Expected 0.9593 Next 0.0296 All 30.2623 :INFO : Bounds 0.503D-01 0.200D+00 0.338D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.485 RED 25.664 PRED 0.959 NEXT 0.030 :INFO : DMIXM and Projections 0.503D-01 0.296D-01 :DIRP : |BROYD|= 0.152D-04 |PRATT|= 0.125D-03 ANGLE= 96.0 DEGREES :DIRB : |BROYD|= 0.488D-04 |PRATT|= 0.800D-03 ANGLE= 138.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379591 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.734 0.000 0.000 174.734 partial forces :FOR003: 3.ATOM 1.798 0.000 0.000 1.798 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.734 partial forces :FCA003: 3.ATOM 0.000 0.000 1.798 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.734000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.798000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE918:918. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40791E+00 :EFG001: EFG = 0.69612 *10**21 V / m**2 V20 TOT/SRF= 0.60286 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34806 0.00000 0.00000 -0.34806 0.00000 0.00000 0.00000 -0.34806 0.00000 0.00000 -0.34806 0.00000 0.00000 0.00000 0.69612 0.00000 0.00000 0.69612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78779 *10**21 V / m**2 V20 TOT/SRF= -2.41429 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39389 0.00000 0.00000 1.39389 0.00000 0.00000 0.00000 1.39389 0.00000 0.00000 1.39389 0.00000 0.00000 0.00000 -2.78779 0.00000 0.00000 -2.78779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.83871 *10**21 V / m**2 V20 TOT/SRF= -1.59237 -0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91935 0.00000 0.00000 0.91935 0.00000 0.00000 0.00000 0.91935 0.00000 0.00000 0.91935 0.00000 0.00000 0.00000 -1.83871 0.00000 0.00000 -1.83871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68034 *10**21 V / m**2 V20 TOT/SRF= 1.45522 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68034 0.00000 0.00000 1.68034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.930 0.000 0.000 778.930 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.893 0.000 0.000 -141.893 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638161E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638161E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170987E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170987E-01 :DEN : DENSITY INTEGRALS = -11403.531534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21469 -0.45142 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835604 -3.4835604 -3.4788526 -3.4788526 -3.4729726 :EIG00006: -3.4719571 -2.0989412 -2.0988746 -2.0980223 -2.0979938 :EIG00011: -2.0978968 -2.0978968 -2.0978430 -2.0978430 -2.0966438 :EIG00016: -2.0966362 -2.0873153 -2.0827147 -1.3189005 -1.2845141 :EIG00021: -0.7669882 -0.7669882 -0.7627470 -0.7592461 -0.7592461 :EIG00026: -0.7489283 -0.4059329 -0.3169551 0.0155638 0.0181975 :EIG00031: 0.0181975 0.0390505 0.1085793 0.1085793 0.1356526 :EIG00036: 0.1763028 0.2074909 0.2074909 0.2525890 0.2775811 :EIG00041: 0.2775811 0.3560486 0.3928216 0.3951207 0.4224378 :EIG00046: 0.4224378 0.4389776 0.5192029 0.6255782 0.6255782 :EIG00051: 0.6770893 0.6781852 0.7128851 0.7233192 0.8581371 :EIG00056: 0.8862659 0.9140957 0.9264174 0.9315387 0.9534537 :EIG00061: 0.9534537 0.9553114 0.9752138 0.9752138 1.0668109 :EIG00066: 1.0668109 1.0900081 1.1743813 1.2648113 1.2648113 :EIG00071: 1.2708054 1.3247840 1.4001559 1.4472941 1.4523151 :EIG00076: 1.4523151 1.4640266 1.4640266 1.5430664 1.6150210 :EIG00081: 1.6231942 1.7366750 1.7366750 1.7551790 1.8074213 :EIG00086: 1.8136704 1.8136704 1.8222917 1.8753422 1.9959282 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200690 0.240857 2.00000000 :BAN00039: 39 0.215647 0.297621 2.00000000 :BAN00040: 40 0.234480 0.297621 2.00000000 :BAN00041: 41 0.267190 0.324597 2.00000000 :BAN00042: 42 0.298425 0.357730 2.00000000 :BAN00043: 43 0.304969 0.395119 2.00000000 :BAN00044: 44 0.304969 0.399651 2.00000000 :BAN00045: 45 0.357608 0.422616 1.93157148 :BAN00046: 46 0.358790 0.422616 1.90205943 :BAN00047: 47 0.379340 0.521376 0.08632831 :BAN00048: 48 0.379340 0.534124 0.08002162 :BAN00049: 49 0.464603 0.625578 0.00000000 :BAN00050: 50 0.464603 0.625578 0.00000000 :BAN00051: 51 0.662003 0.781365 0.00000000 :BAN00052: 52 0.678185 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835214 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.934577 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740342 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809291 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617799 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161443389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378882486 Ry :2S 001: 2S -59.303434786 Ry :2PP001: 2P* -51.005624723 Ry :2P 001: 2P -50.088203750 Ry :3S 001: 3S -5.971930916 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.254 0.000 0.000 -604.254 :1S 002: 1S -860.201407256 Ry :2S 002: 2S -108.334482286 Ry :2PP002: 2P* -96.690942281 Ry :2P 002: 2P -94.003670112 Ry :3S 002: 3S -13.091810800 Ry :3PP002: 3P* -9.180781530 Ry :3P 002: 3P -8.811742024 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.707 0.000 0.000 143.707 :1S 003: 1S -1169.979420610 Ry :2S 003: 2S -157.590227370 Ry :2PP003: 2P* -143.328464947 Ry :2P 003: 2P -138.300457377 Ry :3S 003: 3S -23.588922670 Ry :3PP003: 3P* -18.410144330 Ry :3P 003: 3P -17.639376156 Ry :3DD003: 3D* -8.552549360 Ry :3D 003: 3D -8.418053498 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733526568 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945477 0.000000 14883.125453 14889.070930 :RTO002: 2 38.931509 0.000000 34991.548262 35030.479771 :RTO003: 3 135.807914 0.000000 59854.015276 59989.823190 :RTO004: 4 23.399008 0.000000 439.210909 462.609917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379510 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379591 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000088 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0004610 for atom 1 spin 1) 0.0001336 :BIG check (qbig,qrms,qtot) 0.154D-03 0.164D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001850 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003756 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 1.0010 Expected 0.0296 Next 0.0201 All 1.0017 :INFO : Bounds 0.502D-01 0.200D+00 0.497D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.552 RED 1.001 PRED 0.030 NEXT 0.020 :INFO : DMIXM and Projections 0.502D-01 0.201D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.128D-03 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.274D-03 |PRATT|= 0.800D-03 ANGLE= 60.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966795 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.676 0.000 0.000 174.676 partial forces :FOR003: 3.ATOM 1.814 0.000 0.000 1.814 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.676 partial forces :FCA003: 3.ATOM 0.000 0.000 1.814 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.676000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.814000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE919:919. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.69510 *10**21 V / m**2 V20 TOT/SRF= 0.60198 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34755 0.00000 0.00000 -0.34755 0.00000 0.00000 0.00000 -0.34755 0.00000 0.00000 -0.34755 0.00000 0.00000 0.00000 0.69510 0.00000 0.00000 0.69510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78721 *10**21 V / m**2 V20 TOT/SRF= -2.41379 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39360 0.00000 0.00000 1.39360 0.00000 0.00000 0.00000 1.39360 0.00000 0.00000 1.39360 0.00000 0.00000 0.00000 -2.78721 0.00000 0.00000 -2.78721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.83971 *10**21 V / m**2 V20 TOT/SRF= -1.59323 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91985 0.00000 0.00000 0.91985 0.00000 0.00000 0.00000 0.91985 0.00000 0.00000 0.91985 0.00000 0.00000 0.00000 -1.83971 0.00000 0.00000 -1.83971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68047 *10**21 V / m**2 V20 TOT/SRF= 1.45533 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68047 0.00000 0.00000 1.68047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.479 0.000 0.000 779.479 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.153 0.000 0.000 -142.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031417E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031417E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638229E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638229E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170986E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170986E-01 :DEN : DENSITY INTEGRALS = -11403.531331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45143 -0.76327 v5,v5c,v5x -0.36610 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835631 -3.4835631 -3.4788553 -3.4788553 -3.4729744 :EIG00006: -3.4719589 -2.0989460 -2.0988794 -2.0980272 -2.0979987 :EIG00011: -2.0979018 -2.0979018 -2.0978480 -2.0978480 -2.0966488 :EIG00016: -2.0966413 -2.0873133 -2.0827128 -1.3188938 -1.2845073 :EIG00021: -0.7669859 -0.7669859 -0.7627456 -0.7592439 -0.7592439 :EIG00026: -0.7489267 -0.4059388 -0.3169591 0.0155691 0.0182041 :EIG00031: 0.0182041 0.0390569 0.1085859 0.1085859 0.1356497 :EIG00036: 0.1762985 0.2074873 0.2074873 0.2525837 0.2775766 :EIG00041: 0.2775766 0.3560464 0.3928209 0.3951169 0.4224342 :EIG00046: 0.4224342 0.4389737 0.5192025 0.6255768 0.6255768 :EIG00051: 0.6770895 0.6781834 0.7128858 0.7233144 0.8581378 :EIG00056: 0.8862690 0.9140980 0.9264198 0.9315362 0.9534521 :EIG00061: 0.9534521 0.9553128 0.9752133 0.9752133 1.0668115 :EIG00066: 1.0668115 1.0900079 1.1743816 1.2648113 1.2648113 :EIG00071: 1.2708047 1.3247841 1.4001533 1.4472910 1.4523123 :EIG00076: 1.4523123 1.4640279 1.4640279 1.5430599 1.6150210 :EIG00081: 1.6231941 1.7366740 1.7366740 1.7551815 1.8074214 :EIG00086: 1.8136696 1.8136696 1.8222935 1.8753397 1.9959283 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200685 0.240854 2.00000000 :BAN00039: 39 0.215643 0.297616 2.00000000 :BAN00040: 40 0.234477 0.297616 2.00000000 :BAN00041: 41 0.267186 0.324593 2.00000000 :BAN00042: 42 0.298421 0.357728 2.00000000 :BAN00043: 43 0.304969 0.395115 2.00000000 :BAN00044: 44 0.304969 0.399650 2.00000000 :BAN00045: 45 0.357606 0.422612 1.93157851 :BAN00046: 46 0.358788 0.422612 1.90206842 :BAN00047: 47 0.379337 0.521375 0.08632956 :BAN00048: 48 0.379337 0.534123 0.08002352 :BAN00049: 49 0.464599 0.625577 0.00000000 :BAN00050: 50 0.464599 0.625577 0.00000000 :BAN00051: 51 0.662004 0.781364 0.00000000 :BAN00052: 52 0.678183 0.807569 0.00000000 :BAN00053: 53 0.712886 0.835214 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.934711 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818190 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740265 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809354 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617864 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161541041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378886008 Ry :2S 001: 2S -59.303436504 Ry :2PP001: 2P* -51.005626600 Ry :2P 001: 2P -50.088205612 Ry :3S 001: 3S -5.971933096 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.580 0.000 0.000 -604.580 :1S 002: 1S -860.201418552 Ry :2S 002: 2S -108.334491494 Ry :2PP002: 2P* -96.690951880 Ry :2P 002: 2P -94.003679661 Ry :3S 002: 3S -13.091815823 Ry :3PP002: 3P* -9.180786553 Ry :3P 002: 3P -8.811746984 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.907 0.000 0.000 143.907 :1S 003: 1S -1169.979415344 Ry :2S 003: 2S -157.590222864 Ry :2PP003: 2P* -143.328460294 Ry :2P 003: 2P -138.300452749 Ry :3S 003: 3S -23.588919792 Ry :3PP003: 3P* -18.410141432 Ry :3P 003: 3P -17.639373293 Ry :3DD003: 3D* -8.552546421 Ry :3D 003: 3D -8.418050571 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733521073 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945508 0.000000 14883.125341 14889.070849 :RTO002: 2 38.931569 0.000000 34991.548285 35030.479854 :RTO003: 3 135.807902 0.000000 59854.015198 59989.823100 :RTO004: 4 23.399007 0.000000 439.210910 462.609917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173808 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379498 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966795 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000472 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000076 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0004537 for atom 1 spin 1) 0.0001304 :BIG check (qbig,qrms,qtot) 0.151D-03 0.161D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15055 DISTAN 0.0001864 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003721 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9992 Expected 0.0201 Next 0.0091 All 0.9913 :INFO : Bounds 0.506D-01 0.200D+00 0.110D+02 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.623 RED 0.999 PRED 0.020 NEXT 0.009 :INFO : DMIXM and Projections 0.506D-01 0.913D-02 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.132D-03 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.253D-03 |PRATT|= 0.801D-03 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895422 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.899 0.000 0.000 174.899 partial forces :FOR003: 3.ATOM 1.754 0.000 0.000 1.754 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.899 partial forces :FCA003: 3.ATOM 0.000 0.000 1.754 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.754000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE920:920. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.69302 *10**21 V / m**2 V20 TOT/SRF= 0.60018 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34651 0.00000 0.00000 -0.34651 0.00000 0.00000 0.00000 -0.34651 0.00000 0.00000 -0.34651 0.00000 0.00000 0.00000 0.69302 0.00000 0.00000 0.69302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78737 *10**21 V / m**2 V20 TOT/SRF= -2.41393 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39369 0.00000 0.00000 1.39369 0.00000 0.00000 0.00000 1.39369 0.00000 0.00000 1.39369 0.00000 0.00000 0.00000 -2.78737 0.00000 0.00000 -2.78737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84057 *10**21 V / m**2 V20 TOT/SRF= -1.59398 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92028 0.00000 0.00000 0.92028 0.00000 0.00000 0.00000 0.92028 0.00000 0.00000 0.92028 0.00000 0.00000 0.00000 -1.84057 0.00000 0.00000 -1.84057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68071 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 1.68071 0.00000 0.00000 1.68071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.726 0.000 0.000 779.726 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.176 0.000 0.000 -142.176 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434025E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638312E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638312E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170994E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170994E-01 :DEN : DENSITY INTEGRALS = -11403.531704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45143 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835591 -3.4835591 -3.4788513 -3.4788513 -3.4729743 :EIG00006: -3.4719588 -2.0989408 -2.0988742 -2.0980220 -2.0979935 :EIG00011: -2.0978965 -2.0978965 -2.0978427 -2.0978427 -2.0966435 :EIG00016: -2.0966360 -2.0873147 -2.0827143 -1.3188951 -1.2845086 :EIG00021: -0.7669870 -0.7669870 -0.7627471 -0.7592450 -0.7592450 :EIG00026: -0.7489282 -0.4059382 -0.3169573 0.0155680 0.0182030 :EIG00031: 0.0182030 0.0390556 0.1085846 0.1085846 0.1356507 :EIG00036: 0.1762995 0.2074883 0.2074883 0.2525859 0.2775776 :EIG00041: 0.2775776 0.3560468 0.3928221 0.3951202 0.4224350 :EIG00046: 0.4224350 0.4389772 0.5192036 0.6255791 0.6255791 :EIG00051: 0.6770898 0.6781830 0.7128862 0.7233149 0.8581373 :EIG00056: 0.8862689 0.9140990 0.9264197 0.9315355 0.9534521 :EIG00061: 0.9534521 0.9553120 0.9752124 0.9752124 1.0668117 :EIG00066: 1.0668117 1.0900074 1.1743816 1.2648117 1.2648117 :EIG00071: 1.2708063 1.3247829 1.4001545 1.4472914 1.4523115 :EIG00076: 1.4523115 1.4640283 1.4640283 1.5430580 1.6150214 :EIG00081: 1.6231934 1.7366734 1.7366734 1.7551820 1.8074209 :EIG00086: 1.8136700 1.8136700 1.8222942 1.8753383 1.9959277 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200686 0.240855 2.00000000 :BAN00039: 39 0.215644 0.297615 2.00000000 :BAN00040: 40 0.234478 0.297615 2.00000000 :BAN00041: 41 0.267187 0.324595 2.00000000 :BAN00042: 42 0.298421 0.357728 2.00000000 :BAN00043: 43 0.304971 0.395118 2.00000000 :BAN00044: 44 0.304971 0.399651 2.00000000 :BAN00045: 45 0.357607 0.422613 1.93158028 :BAN00046: 46 0.358789 0.422613 1.90207016 :BAN00047: 47 0.379338 0.521377 0.08632796 :BAN00048: 48 0.379338 0.534124 0.08002159 :BAN00049: 49 0.464601 0.625579 0.00000000 :BAN00050: 50 0.464601 0.625579 0.00000000 :BAN00051: 51 0.662005 0.781364 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712886 0.835215 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.933534 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740280 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809415 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617847 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161409430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378877673 Ry :2S 001: 2S -59.303430302 Ry :2PP001: 2P* -51.005620044 Ry :2P 001: 2P -50.088199086 Ry :3S 001: 3S -5.971930221 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.721 0.000 0.000 -604.721 :1S 002: 1S -860.201415064 Ry :2S 002: 2S -108.334487409 Ry :2PP002: 2P* -96.690947930 Ry :2P 002: 2P -94.003675694 Ry :3S 002: 3S -13.091810380 Ry :3PP002: 3P* -9.180781133 Ry :3P 002: 3P -8.811741551 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.917 0.000 0.000 143.917 :1S 003: 1S -1169.979415642 Ry :2S 003: 2S -157.590223494 Ry :2PP003: 2P* -143.328460863 Ry :2P 003: 2P -138.300453328 Ry :3S 003: 3S -23.588921087 Ry :3PP003: 3P* -18.410142719 Ry :3P 003: 3P -17.639374595 Ry :3DD003: 3D* -8.552547691 Ry :3D 003: 3D -8.418051846 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733524766 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945531 0.000000 14883.124956 14889.070488 :RTO002: 2 38.931498 0.000000 34991.548153 35030.479651 :RTO003: 3 135.807924 0.000000 59854.015140 59989.823063 :RTO004: 4 23.399016 0.000000 439.210912 462.609928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173751 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379512 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895422 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000328 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000060 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000092 :DIS : CHARGE DISTANCE ( 0.0004425 for atom 1 spin 1) 0.0001226 :BIG check (qbig,qrms,qtot) 0.147D-03 0.157D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15062 DISTAN 0.0001851 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003678 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9907 Expected 0.0091 Next 0.0094 All 0.9885 :INFO : Bounds 0.512D-01 0.200D+00 0.107D+02 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.699 RED 0.991 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.512D-01 0.935D-02 :DIRP : |BROYD|= 0.105D-04 |PRATT|= 0.136D-03 ANGLE= 80.3 DEGREES :DIRB : |BROYD|= 0.237D-04 |PRATT|= 0.801D-03 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895431 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.005 0.000 0.000 175.005 partial forces :FOR003: 3.ATOM 1.741 0.000 0.000 1.741 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.005 partial forces :FCA003: 3.ATOM 0.000 0.000 1.741 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.005000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.741000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE921:921. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.69345 *10**21 V / m**2 V20 TOT/SRF= 0.60054 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34672 0.00000 0.00000 -0.34672 0.00000 0.00000 0.00000 -0.34672 0.00000 0.00000 -0.34672 0.00000 0.00000 0.00000 0.69345 0.00000 0.00000 0.69345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78728 *10**21 V / m**2 V20 TOT/SRF= -2.41386 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39364 0.00000 0.00000 1.39364 0.00000 0.00000 0.00000 1.39364 0.00000 0.00000 1.39364 0.00000 0.00000 0.00000 -2.78728 0.00000 0.00000 -2.78728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84053 *10**21 V / m**2 V20 TOT/SRF= -1.59395 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92027 0.00000 0.00000 0.92027 0.00000 0.00000 0.00000 0.92027 0.00000 0.00000 0.92027 0.00000 0.00000 0.00000 -1.84053 0.00000 0.00000 -1.84053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68070 *10**21 V / m**2 V20 TOT/SRF= 1.45553 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 1.68070 0.00000 0.00000 1.68070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.732 0.000 0.000 779.732 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.180 0.000 0.000 -142.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434040E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434040E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638307E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638307E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :DEN : DENSITY INTEGRALS = -11403.531729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45143 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835588 -3.4835588 -3.4788510 -3.4788510 -3.4729744 :EIG00006: -3.4719589 -2.0989408 -2.0988741 -2.0980220 -2.0979934 :EIG00011: -2.0978966 -2.0978966 -2.0978427 -2.0978427 -2.0966435 :EIG00016: -2.0966360 -2.0873145 -2.0827141 -1.3188949 -1.2845084 :EIG00021: -0.7669868 -0.7669868 -0.7627470 -0.7592448 -0.7592448 :EIG00026: -0.7489281 -0.4059383 -0.3169573 0.0155683 0.0182033 :EIG00031: 0.0182033 0.0390559 0.1085849 0.1085849 0.1356506 :EIG00036: 0.1762995 0.2074883 0.2074883 0.2525860 0.2775775 :EIG00041: 0.2775775 0.3560467 0.3928221 0.3951204 0.4224350 :EIG00046: 0.4224350 0.4389775 0.5192036 0.6255791 0.6255791 :EIG00051: 0.6770898 0.6781831 0.7128862 0.7233150 0.8581374 :EIG00056: 0.8862691 0.9140991 0.9264198 0.9315354 0.9534520 :EIG00061: 0.9534520 0.9553121 0.9752124 0.9752124 1.0668118 :EIG00066: 1.0668118 1.0900075 1.1743816 1.2648118 1.2648118 :EIG00071: 1.2708063 1.3247830 1.4001545 1.4472913 1.4523115 :EIG00076: 1.4523115 1.4640284 1.4640284 1.5430579 1.6150214 :EIG00081: 1.6231934 1.7366734 1.7366734 1.7551821 1.8074210 :EIG00086: 1.8136700 1.8136700 1.8222942 1.8753383 1.9959278 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200686 0.240855 2.00000000 :BAN00039: 39 0.215644 0.297615 2.00000000 :BAN00040: 40 0.234478 0.297615 2.00000000 :BAN00041: 41 0.267187 0.324595 2.00000000 :BAN00042: 42 0.298421 0.357728 2.00000000 :BAN00043: 43 0.304971 0.395118 2.00000000 :BAN00044: 44 0.304971 0.399651 2.00000000 :BAN00045: 45 0.357607 0.422613 1.93158045 :BAN00046: 46 0.358789 0.422613 1.90207033 :BAN00047: 47 0.379338 0.521377 0.08632783 :BAN00048: 48 0.379338 0.534124 0.08002139 :BAN00049: 49 0.464601 0.625579 0.00000000 :BAN00050: 50 0.464601 0.625579 0.00000000 :BAN00051: 51 0.662005 0.781364 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712886 0.835215 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.933411 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740286 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809407 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617849 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -100.161402049 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378878098 Ry :2S 001: 2S -59.303430091 Ry :2PP001: 2P* -51.005619909 Ry :2P 001: 2P -50.088198944 Ry :3S 001: 3S -5.971930049 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.724 0.000 0.000 -604.724 :1S 002: 1S -860.201415205 Ry :2S 002: 2S -108.334487520 Ry :2PP002: 2P* -96.690948047 Ry :2P 002: 2P -94.003675810 Ry :3S 002: 3S -13.091810385 Ry :3PP002: 3P* -9.180781138 Ry :3P 002: 3P -8.811741555 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.920 0.000 0.000 143.920 :1S 003: 1S -1169.979415283 Ry :2S 003: 2S -157.590223164 Ry :2PP003: 2P* -143.328460527 Ry :2P 003: 2P -138.300452993 Ry :3S 003: 3S -23.588920823 Ry :3PP003: 3P* -18.410142454 Ry :3P 003: 3P -17.639374332 Ry :3DD003: 3D* -8.552547426 Ry :3D 003: 3D -8.418051581 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733524401 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945532 0.000000 14883.124999 14889.070531 :RTO002: 2 38.931496 0.000000 34991.548169 35030.479665 :RTO003: 3 135.807922 0.000000 59854.015141 59989.823063 :RTO004: 4 23.399016 0.000000 439.210912 462.609928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173751 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379511 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966676 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895431 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000060 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000093 :DIS : CHARGE DISTANCE ( 0.0004395 for atom 1 spin 1) 0.0001218 :BIG check (qbig,qrms,qtot) 0.146D-03 0.156D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15062 DISTAN 0.0001850 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003672 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.9988 Expected 0.0094 Next 0.0092 All 0.9984 :INFO : Bounds 0.513D-01 0.200D+00 0.109D+02 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.781 RED 0.999 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.513D-01 0.921D-02 :DIRP : |BROYD|= 0.886D-05 |PRATT|= 0.139D-03 ANGLE= 103.6 DEGREES :DIRB : |BROYD|= 0.221D-04 |PRATT|= 0.802D-03 ANGLE= 138.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895423 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532590 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.008 0.000 0.000 175.008 partial forces :FOR003: 3.ATOM 1.740 0.000 0.000 1.740 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.008 partial forces :FCA003: 3.ATOM 0.000 0.000 1.740 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.008000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.740000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE922:922. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.69307 *10**21 V / m**2 V20 TOT/SRF= 0.60022 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34654 0.00000 0.00000 -0.34654 0.00000 0.00000 0.00000 -0.34654 0.00000 0.00000 -0.34654 0.00000 0.00000 0.00000 0.69307 0.00000 0.00000 0.69307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78736 *10**21 V / m**2 V20 TOT/SRF= -2.41393 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39368 0.00000 0.00000 1.39368 0.00000 0.00000 0.00000 1.39368 0.00000 0.00000 1.39368 0.00000 0.00000 0.00000 -2.78736 0.00000 0.00000 -2.78736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84056 *10**21 V / m**2 V20 TOT/SRF= -1.59397 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92028 0.00000 0.00000 0.92028 0.00000 0.00000 0.00000 0.92028 0.00000 0.00000 0.92028 0.00000 0.00000 0.00000 -1.84056 0.00000 0.00000 -1.84056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68071 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 1.68071 0.00000 0.00000 1.68071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.725 0.000 0.000 779.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.177 0.000 0.000 -142.177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030979E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030979E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638311E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638311E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170994E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170994E-01 :DEN : DENSITY INTEGRALS = -11403.531703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45143 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835590 -3.4835590 -3.4788512 -3.4788512 -3.4729741 :EIG00006: -3.4719586 -2.0989409 -2.0988742 -2.0980221 -2.0979936 :EIG00011: -2.0978966 -2.0978966 -2.0978428 -2.0978428 -2.0966436 :EIG00016: -2.0966361 -2.0873147 -2.0827143 -1.3188951 -1.2845086 :EIG00021: -0.7669870 -0.7669870 -0.7627471 -0.7592450 -0.7592450 :EIG00026: -0.7489283 -0.4059382 -0.3169573 0.0155681 0.0182031 :EIG00031: 0.0182031 0.0390556 0.1085847 0.1085847 0.1356507 :EIG00036: 0.1762995 0.2074884 0.2074884 0.2525860 0.2775776 :EIG00041: 0.2775776 0.3560469 0.3928222 0.3951203 0.4224351 :EIG00046: 0.4224351 0.4389774 0.5192036 0.6255791 0.6255791 :EIG00051: 0.6770898 0.6781830 0.7128862 0.7233150 0.8581373 :EIG00056: 0.8862689 0.9140990 0.9264197 0.9315355 0.9534521 :EIG00061: 0.9534521 0.9553120 0.9752124 0.9752124 1.0668117 :EIG00066: 1.0668117 1.0900075 1.1743816 1.2648117 1.2648117 :EIG00071: 1.2708063 1.3247829 1.4001545 1.4472914 1.4523116 :EIG00076: 1.4523116 1.4640283 1.4640283 1.5430580 1.6150214 :EIG00081: 1.6231934 1.7366734 1.7366734 1.7551820 1.8074209 :EIG00086: 1.8136700 1.8136700 1.8222942 1.8753383 1.9959277 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200686 0.240855 2.00000000 :BAN00039: 39 0.215644 0.297615 2.00000000 :BAN00040: 40 0.234478 0.297615 2.00000000 :BAN00041: 41 0.267187 0.324595 2.00000000 :BAN00042: 42 0.298421 0.357729 2.00000000 :BAN00043: 43 0.304971 0.395118 2.00000000 :BAN00044: 44 0.304971 0.399651 2.00000000 :BAN00045: 45 0.357607 0.422613 1.93158019 :BAN00046: 46 0.358790 0.422613 1.90207011 :BAN00047: 47 0.379339 0.521377 0.08632801 :BAN00048: 48 0.379339 0.534124 0.08002169 :BAN00049: 49 0.464601 0.625579 0.00000000 :BAN00050: 50 0.464601 0.625579 0.00000000 :BAN00051: 51 0.662005 0.781364 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712886 0.835215 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.933554 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740287 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809417 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617848 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999997 :SUM : SUM OF EIGENVALUES = -100.161405085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378877647 Ry :2S 001: 2S -59.303430167 Ry :2PP001: 2P* -51.005619922 Ry :2P 001: 2P -50.088198963 Ry :3S 001: 3S -5.971930080 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.720 0.000 0.000 -604.720 :1S 002: 1S -860.201415270 Ry :2S 002: 2S -108.334487589 Ry :2PP002: 2P* -96.690948115 Ry :2P 002: 2P -94.003675878 Ry :3S 002: 3S -13.091810479 Ry :3PP002: 3P* -9.180781231 Ry :3P 002: 3P -8.811741648 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.918 0.000 0.000 143.918 :1S 003: 1S -1169.979415641 Ry :2S 003: 2S -157.590223497 Ry :2PP003: 2P* -143.328460865 Ry :2P 003: 2P -138.300453331 Ry :3S 003: 3S -23.588921101 Ry :3PP003: 3P* -18.410142733 Ry :3P 003: 3P -17.639374609 Ry :3DD003: 3D* -8.552547705 Ry :3D 003: 3D -8.418051860 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733524583 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945531 0.000000 14883.124963 14889.070493 :RTO002: 2 38.931498 0.000000 34991.548158 35030.479656 :RTO003: 3 135.807924 0.000000 59854.015140 59989.823064 :RTO004: 4 23.399016 0.000000 439.210912 462.609928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173756 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379513 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895423 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532590 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000332 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000093 :DIS : CHARGE DISTANCE ( 0.0004428 for atom 1 spin 1) 0.0001228 :BIG check (qbig,qrms,qtot) 0.148D-03 0.157D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15062 DISTAN 0.0001851 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003679 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 1.0013 Expected 0.0092 Next 0.0095 All 1.0018 :INFO : Bounds 0.512D-01 0.200D+00 0.105D+02 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.869 RED 1.001 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.512D-01 0.948D-02 :DIRP : |BROYD|= 0.195D-05 |PRATT|= 0.142D-03 ANGLE= 95.5 DEGREES :DIRB : |BROYD|= 0.594D-05 |PRATT|= 0.802D-03 ANGLE= 129.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532590 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.005 0.000 0.000 175.005 partial forces :FOR003: 3.ATOM 1.741 0.000 0.000 1.741 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.005 partial forces :FCA003: 3.ATOM 0.000 0.000 1.741 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.005000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.741000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE923:923. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.69301 *10**21 V / m**2 V20 TOT/SRF= 0.60017 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34651 0.00000 0.00000 -0.34651 0.00000 0.00000 0.00000 -0.34651 0.00000 0.00000 -0.34651 0.00000 0.00000 0.00000 0.69301 0.00000 0.00000 0.69301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78739 *10**21 V / m**2 V20 TOT/SRF= -2.41395 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39369 0.00000 0.00000 1.39369 0.00000 0.00000 0.00000 1.39369 0.00000 0.00000 1.39369 0.00000 0.00000 0.00000 -2.78739 0.00000 0.00000 -2.78739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84056 *10**21 V / m**2 V20 TOT/SRF= -1.59397 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92028 0.00000 0.00000 0.92028 0.00000 0.00000 0.00000 0.92028 0.00000 0.00000 0.92028 0.00000 0.00000 0.00000 -1.84056 0.00000 0.00000 -1.84056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68071 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 1.68071 0.00000 0.00000 1.68071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.723 0.000 0.000 779.723 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.179 0.000 0.000 -142.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434019E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638313E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638313E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170994E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170994E-01 :DEN : DENSITY INTEGRALS = -11403.531681 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45143 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835592 -3.4835592 -3.4788514 -3.4788514 -3.4729743 :EIG00006: -3.4719588 -2.0989411 -2.0988744 -2.0980223 -2.0979938 :EIG00011: -2.0978968 -2.0978968 -2.0978430 -2.0978430 -2.0966438 :EIG00016: -2.0966363 -2.0873147 -2.0827143 -1.3188948 -1.2845083 :EIG00021: -0.7669870 -0.7669870 -0.7627471 -0.7592450 -0.7592450 :EIG00026: -0.7489282 -0.4059383 -0.3169573 0.0155682 0.0182033 :EIG00031: 0.0182033 0.0390559 0.1085849 0.1085849 0.1356506 :EIG00036: 0.1762995 0.2074882 0.2074882 0.2525858 0.2775775 :EIG00041: 0.2775775 0.3560468 0.3928221 0.3951201 0.4224350 :EIG00046: 0.4224350 0.4389772 0.5192036 0.6255790 0.6255790 :EIG00051: 0.6770898 0.6781830 0.7128862 0.7233149 0.8581373 :EIG00056: 0.8862689 0.9140990 0.9264197 0.9315355 0.9534520 :EIG00061: 0.9534520 0.9553120 0.9752124 0.9752124 1.0668117 :EIG00066: 1.0668117 1.0900075 1.1743816 1.2648117 1.2648117 :EIG00071: 1.2708062 1.3247829 1.4001544 1.4472914 1.4523115 :EIG00076: 1.4523115 1.4640283 1.4640283 1.5430580 1.6150214 :EIG00081: 1.6231934 1.7366734 1.7366734 1.7551821 1.8074209 :EIG00086: 1.8136700 1.8136700 1.8222942 1.8753383 1.9959277 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200686 0.240855 2.00000000 :BAN00039: 39 0.215644 0.297615 2.00000000 :BAN00040: 40 0.234478 0.297615 2.00000000 :BAN00041: 41 0.267187 0.324595 2.00000000 :BAN00042: 42 0.298421 0.357728 2.00000000 :BAN00043: 43 0.304970 0.395118 2.00000000 :BAN00044: 44 0.304970 0.399651 2.00000000 :BAN00045: 45 0.357607 0.422613 1.93158027 :BAN00046: 46 0.358789 0.422613 1.90207015 :BAN00047: 47 0.379338 0.521377 0.08632798 :BAN00048: 48 0.379338 0.534124 0.08002160 :BAN00049: 49 0.464601 0.625579 0.00000000 :BAN00050: 50 0.464601 0.625579 0.00000000 :BAN00051: 51 0.662005 0.781364 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712886 0.835215 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.933547 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740271 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809413 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617850 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161413175 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378877847 Ry :2S 001: 2S -59.303430435 Ry :2PP001: 2P* -51.005620182 Ry :2P 001: 2P -50.088199224 Ry :3S 001: 3S -5.971930300 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.719 0.000 0.000 -604.719 :1S 002: 1S -860.201415702 Ry :2S 002: 2S -108.334487968 Ry :2PP002: 2P* -96.690948505 Ry :2P 002: 2P -94.003676267 Ry :3S 002: 3S -13.091810690 Ry :3PP002: 3P* -9.180781440 Ry :3P 002: 3P -8.811741853 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.920 0.000 0.000 143.920 :1S 003: 1S -1169.979415680 Ry :2S 003: 2S -157.590223532 Ry :2PP003: 2P* -143.328460901 Ry :2P 003: 2P -138.300453366 Ry :3S 003: 3S -23.588921128 Ry :3PP003: 3P* -18.410142759 Ry :3P 003: 3P -17.639374635 Ry :3DD003: 3D* -8.552547732 Ry :3D 003: 3D -8.418051886 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733524105 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945530 0.000000 14883.124961 14889.070491 :RTO002: 2 38.931499 0.000000 34991.548164 35030.479663 :RTO003: 3 135.807925 0.000000 59854.015140 59989.823065 :RTO004: 4 23.399014 0.000000 439.210912 462.609926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173752 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379512 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532590 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000060 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0004429 for atom 1 spin 1) 0.0001229 :BIG check (qbig,qrms,qtot) 0.148D-03 0.157D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15062 DISTAN 0.0001852 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003680 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 1.0002 Expected 0.0095 Next 0.0086 All 1.0002 :INFO : Bounds 0.512D-01 0.200D+00 0.116D+02 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.962 RED 1.000 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.512D-01 0.859D-02 :DIRP : |BROYD|= 0.104D-04 |PRATT|= 0.145D-03 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.369D-04 |PRATT|= 0.803D-03 ANGLE= 51.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895426 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379556 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.004 0.000 0.000 175.004 partial forces :FOR003: 3.ATOM 1.741 0.000 0.000 1.741 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.004 partial forces :FCA003: 3.ATOM 0.000 0.000 1.741 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.004000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.741000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE924:924. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.69328 *10**21 V / m**2 V20 TOT/SRF= 0.60040 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34664 0.00000 0.00000 -0.34664 0.00000 0.00000 0.00000 -0.34664 0.00000 0.00000 -0.34664 0.00000 0.00000 0.00000 0.69328 0.00000 0.00000 0.69328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78725 *10**21 V / m**2 V20 TOT/SRF= -2.41383 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39363 0.00000 0.00000 1.39363 0.00000 0.00000 0.00000 1.39363 0.00000 0.00000 1.39363 0.00000 0.00000 0.00000 -2.78725 0.00000 0.00000 -2.78725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84058 *10**21 V / m**2 V20 TOT/SRF= -1.59399 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92029 0.00000 0.00000 0.92029 0.00000 0.00000 0.00000 0.92029 0.00000 0.00000 0.92029 0.00000 0.00000 0.00000 -1.84058 0.00000 0.00000 -1.84058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68071 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 1.68071 0.00000 0.00000 1.68071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.742 0.000 0.000 779.742 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.169 0.000 0.000 -142.169 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030991E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638304E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638304E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :DEN : DENSITY INTEGRALS = -11403.531788 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45143 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835588 -3.4835588 -3.4788510 -3.4788510 -3.4729740 :EIG00006: -3.4719586 -2.0989400 -2.0988734 -2.0980212 -2.0979927 :EIG00011: -2.0978958 -2.0978958 -2.0978420 -2.0978420 -2.0966428 :EIG00016: -2.0966353 -2.0873145 -2.0827140 -1.3188960 -1.2845096 :EIG00021: -0.7669868 -0.7669868 -0.7627469 -0.7592448 -0.7592448 :EIG00026: -0.7489281 -0.4059383 -0.3169573 0.0155674 0.0182023 :EIG00031: 0.0182023 0.0390548 0.1085838 0.1085838 0.1356506 :EIG00036: 0.1762994 0.2074883 0.2074883 0.2525860 0.2775776 :EIG00041: 0.2775776 0.3560469 0.3928223 0.3951204 0.4224351 :EIG00046: 0.4224351 0.4389774 0.5192035 0.6255792 0.6255792 :EIG00051: 0.6770899 0.6781830 0.7128862 0.7233150 0.8581374 :EIG00056: 0.8862691 0.9140990 0.9264199 0.9315354 0.9534520 :EIG00061: 0.9534520 0.9553119 0.9752124 0.9752124 1.0668117 :EIG00066: 1.0668117 1.0900074 1.1743816 1.2648117 1.2648117 :EIG00071: 1.2708063 1.3247829 1.4001544 1.4472914 1.4523115 :EIG00076: 1.4523115 1.4640282 1.4640282 1.5430579 1.6150214 :EIG00081: 1.6231933 1.7366734 1.7366734 1.7551819 1.8074209 :EIG00086: 1.8136700 1.8136700 1.8222942 1.8753383 1.9959277 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200686 0.240855 2.00000000 :BAN00039: 39 0.215644 0.297615 2.00000000 :BAN00040: 40 0.234478 0.297615 2.00000000 :BAN00041: 41 0.267187 0.324595 2.00000000 :BAN00042: 42 0.298421 0.357729 2.00000000 :BAN00043: 43 0.304971 0.395118 2.00000000 :BAN00044: 44 0.304971 0.399651 2.00000000 :BAN00045: 45 0.357607 0.422613 1.93158028 :BAN00046: 46 0.358790 0.422613 1.90207023 :BAN00047: 47 0.379339 0.521377 0.08632786 :BAN00048: 48 0.379339 0.534124 0.08002163 :BAN00049: 49 0.464602 0.625579 0.00000000 :BAN00050: 50 0.464602 0.625579 0.00000000 :BAN00051: 51 0.662005 0.781364 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712886 0.835215 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.933531 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740292 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809409 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617841 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999997 :SUM : SUM OF EIGENVALUES = -100.161397632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378877321 Ry :2S 001: 2S -59.303429813 Ry :2PP001: 2P* -51.005619572 Ry :2P 001: 2P -50.088198613 Ry :3S 001: 3S -5.971929940 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.731 0.000 0.000 -604.731 :1S 002: 1S -860.201412975 Ry :2S 002: 2S -108.334485621 Ry :2PP002: 2P* -96.690946080 Ry :2P 002: 2P -94.003673852 Ry :3S 002: 3S -13.091809580 Ry :3PP002: 3P* -9.180780343 Ry :3P 002: 3P -8.811740781 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.911 0.000 0.000 143.911 :1S 003: 1S -1169.979415208 Ry :2S 003: 2S -157.590223067 Ry :2PP003: 2P* -143.328460435 Ry :2P 003: 2P -138.300452901 Ry :3S 003: 3S -23.588920672 Ry :3PP003: 3P* -18.410142304 Ry :3P 003: 3P -17.639374181 Ry :3DD003: 3D* -8.552547280 Ry :3D 003: 3D -8.418051435 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733526937 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945532 0.000000 14883.124959 14889.070491 :RTO002: 2 38.931494 0.000000 34991.548116 35030.479610 :RTO003: 3 135.807916 0.000000 59854.015137 59989.823053 :RTO004: 4 23.399022 0.000000 439.210914 462.609935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852455 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379508 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895426 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379556 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000061 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0004410 for atom 1 spin 1) 0.0001220 :BIG check (qbig,qrms,qtot) 0.147D-03 0.156D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15061 DISTAN 0.0001850 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003673 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.9988 Expected 0.0086 Next 0.0086 All 0.9983 :INFO : Bounds 0.513D-01 0.200D+00 0.117D+02 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.062 RED 0.999 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.513D-01 0.858D-02 :DIRP : |BROYD|= 0.197D-05 |PRATT|= 0.149D-03 ANGLE= 116.9 DEGREES :DIRB : |BROYD|= 0.755D-05 |PRATT|= 0.804D-03 ANGLE= 149.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379555 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.011 0.000 0.000 175.011 partial forces :FOR003: 3.ATOM 1.742 0.000 0.000 1.742 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.011 partial forces :FCA003: 3.ATOM 0.000 0.000 1.742 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.742000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE925:925. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.69321 *10**21 V / m**2 V20 TOT/SRF= 0.60033 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34660 0.00000 0.00000 -0.34660 0.00000 0.00000 0.00000 -0.34660 0.00000 0.00000 -0.34660 0.00000 0.00000 0.00000 0.69321 0.00000 0.00000 0.69321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78727 *10**21 V / m**2 V20 TOT/SRF= -2.41385 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39364 0.00000 0.00000 1.39364 0.00000 0.00000 0.00000 1.39364 0.00000 0.00000 1.39364 0.00000 0.00000 0.00000 -2.78727 0.00000 0.00000 -2.78727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84058 *10**21 V / m**2 V20 TOT/SRF= -1.59399 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92029 0.00000 0.00000 0.92029 0.00000 0.00000 0.00000 0.92029 0.00000 0.00000 0.92029 0.00000 0.00000 0.00000 -1.84058 0.00000 0.00000 -1.84058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54425E+00 :EFG004: EFG = 1.68071 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 1.68071 0.00000 0.00000 1.68071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.732 0.000 0.000 779.732 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.165 0.000 0.000 -142.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030987E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030987E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434042E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638305E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :DEN : DENSITY INTEGRALS = -11403.531781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45143 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835587 -3.4835587 -3.4788509 -3.4788509 -3.4729737 :EIG00006: -3.4719582 -2.0989400 -2.0988734 -2.0980212 -2.0979927 :EIG00011: -2.0978958 -2.0978958 -2.0978420 -2.0978420 -2.0966428 :EIG00016: -2.0966353 -2.0873146 -2.0827142 -1.3188962 -1.2845097 :EIG00021: -0.7669869 -0.7669869 -0.7627470 -0.7592449 -0.7592449 :EIG00026: -0.7489282 -0.4059382 -0.3169572 0.0155672 0.0182021 :EIG00031: 0.0182021 0.0390546 0.1085836 0.1085836 0.1356507 :EIG00036: 0.1762996 0.2074885 0.2074885 0.2525862 0.2775778 :EIG00041: 0.2775778 0.3560472 0.3928224 0.3951205 0.4224353 :EIG00046: 0.4224353 0.4389776 0.5192035 0.6255793 0.6255793 :EIG00051: 0.6770899 0.6781830 0.7128861 0.7233151 0.8581373 :EIG00056: 0.8862689 0.9140989 0.9264197 0.9315355 0.9534521 :EIG00061: 0.9534521 0.9553118 0.9752124 0.9752124 1.0668116 :EIG00066: 1.0668116 1.0900074 1.1743815 1.2648117 1.2648117 :EIG00071: 1.2708063 1.3247828 1.4001545 1.4472915 1.4523116 :EIG00076: 1.4523116 1.4640282 1.4640282 1.5430581 1.6150214 :EIG00081: 1.6231933 1.7366734 1.7366734 1.7551819 1.8074209 :EIG00086: 1.8136700 1.8136700 1.8222942 1.8753384 1.9959276 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200686 0.240855 2.00000000 :BAN00039: 39 0.215645 0.297615 2.00000000 :BAN00040: 40 0.234478 0.297615 2.00000000 :BAN00041: 41 0.267187 0.324595 2.00000000 :BAN00042: 42 0.298422 0.357729 2.00000000 :BAN00043: 43 0.304971 0.395119 2.00000000 :BAN00044: 44 0.304971 0.399652 2.00000000 :BAN00045: 45 0.357607 0.422613 1.93158005 :BAN00046: 46 0.358790 0.422613 1.90207005 :BAN00047: 47 0.379339 0.521377 0.08632802 :BAN00048: 48 0.379339 0.534124 0.08002187 :BAN00049: 49 0.464602 0.625579 0.00000000 :BAN00050: 50 0.464602 0.625579 0.00000000 :BAN00051: 51 0.662005 0.781364 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712886 0.835215 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3011 1.2713 1.1718 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1160 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.933582 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1002 -0.3333 0.0118 -0.5231 9.9589 -2.0978 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5995 0.2170 0.0567 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740288 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809412 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617839 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161397881 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378877054 Ry :2S 001: 2S -59.303429673 Ry :2PP001: 2P* -51.005619418 Ry :2P 001: 2P -50.088198460 Ry :3S 001: 3S -5.971929739 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.725 0.000 0.000 -604.725 :1S 002: 1S -860.201412970 Ry :2S 002: 2S -108.334485621 Ry :2PP002: 2P* -96.690946078 Ry :2P 002: 2P -94.003673850 Ry :3S 002: 3S -13.091809591 Ry :3PP002: 3P* -9.180780354 Ry :3P 002: 3P -8.811740791 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.908 0.000 0.000 143.908 :1S 003: 1S -1169.979415461 Ry :2S 003: 2S -157.590223304 Ry :2PP003: 2P* -143.328460675 Ry :2P 003: 2P -138.300453140 Ry :3S 003: 3S -23.588920874 Ry :3PP003: 3P* -18.410142506 Ry :3P 003: 3P -17.639374383 Ry :3DD003: 3D* -8.552547482 Ry :3D 003: 3D -8.418051637 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733527006 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945530 0.000000 14883.124951 14889.070481 :RTO002: 2 38.931495 0.000000 34991.548112 35030.479607 :RTO003: 3 135.807918 0.000000 59854.015137 59989.823054 :RTO004: 4 23.399021 0.000000 439.210914 462.609935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173757 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379509 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379555 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000339 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000061 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0004400 for atom 1 spin 1) 0.0001219 :BIG check (qbig,qrms,qtot) 0.147D-03 0.156D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15061 DISTAN 0.0001851 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003673 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 1.0003 Expected 0.0086 Next 0.3357 All 1.0001 :INFO : Bounds 0.513D-01 0.200D+00 0.298D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.653 RED 1.000 PRED 0.009 NEXT 0.336 :INFO : DMIXM and Projections 0.513D-01 0.336D+00 :DIRP : |BROYD|= 0.288D-02 |PRATT|= 0.171D-03 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.107D-01 |PRATT|= 0.808D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894887 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532058 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174686 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379337 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.007 0.000 0.000 175.007 partial forces :FOR003: 3.ATOM 1.743 0.000 0.000 1.743 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.007 partial forces :FCA003: 3.ATOM 0.000 0.000 1.743 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.743000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE926:926. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40788E+00 :EFG001: EFG = 0.80691 *10**21 V / m**2 V20 TOT/SRF= 0.69881 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40346 0.00000 0.00000 -0.40346 0.00000 0.00000 0.00000 -0.40346 0.00000 0.00000 -0.40346 0.00000 0.00000 0.00000 0.80691 0.00000 0.00000 0.80691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.75866 *10**21 V / m**2 V20 TOT/SRF= -2.38907 -0.02310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37933 0.00000 0.00000 1.37933 0.00000 0.00000 0.00000 1.37933 0.00000 0.00000 1.37933 0.00000 0.00000 0.00000 -2.75866 0.00000 0.00000 -2.75866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.84214 *10**21 V / m**2 V20 TOT/SRF= -1.59534 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92107 0.00000 0.00000 0.92107 0.00000 0.00000 0.00000 0.92107 0.00000 0.00000 0.92107 0.00000 0.00000 0.00000 -1.84214 0.00000 0.00000 -1.84214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68015 *10**21 V / m**2 V20 TOT/SRF= 1.45505 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 1.68015 0.00000 0.00000 1.68015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.043 0.000 0.000 781.043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.896 0.000 0.000 -141.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034839E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034839E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444177E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444177E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638573E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170796E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170796E-01 :DEN : DENSITY INTEGRALS = -11403.540921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21469 -0.45146 -0.76323 v5,v5c,v5x -0.36614 0.32796 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19307 0.78476 -0.59168 v5,v5c,v5x 0.19307 0.78476 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834060 -3.4834060 -3.4786976 -3.4786976 -3.4731218 :EIG00006: -3.4721065 -2.0988152 -2.0987486 -2.0978971 -2.0978686 :EIG00011: -2.0977846 -2.0977846 -2.0977308 -2.0977308 -2.0965367 :EIG00016: -2.0965291 -2.0872988 -2.0826983 -1.3189145 -1.2845300 :EIG00021: -0.7669666 -0.7669666 -0.7627430 -0.7592243 -0.7592243 :EIG00026: -0.7489248 -0.4058859 -0.3168884 0.0155639 0.0181876 :EIG00031: 0.0181876 0.0390424 0.1085644 0.1085644 0.1356644 :EIG00036: 0.1763793 0.2075053 0.2075053 0.2527216 0.2776140 :EIG00041: 0.2776140 0.3559782 0.3927837 0.3952929 0.4224421 :EIG00046: 0.4224421 0.4391486 0.5192499 0.6256198 0.6256198 :EIG00051: 0.6770897 0.6782077 0.7128958 0.7233902 0.8581504 :EIG00056: 0.8862959 0.9141281 0.9264477 0.9315387 0.9534798 :EIG00061: 0.9534798 0.9553196 0.9752268 0.9752268 1.0668377 :EIG00066: 1.0668377 1.0900086 1.1744037 1.2648469 1.2648469 :EIG00071: 1.2708401 1.3247964 1.4002109 1.4473288 1.4523248 :EIG00076: 1.4523248 1.4640592 1.4640592 1.5430522 1.6150461 :EIG00081: 1.6231988 1.7366895 1.7366895 1.7552111 1.8074421 :EIG00086: 1.8137063 1.8137063 1.8223121 1.8753323 1.9959497 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200748 0.240923 2.00000000 :BAN00039: 39 0.215676 0.297627 2.00000000 :BAN00040: 40 0.234525 0.297627 2.00000000 :BAN00041: 41 0.267240 0.324678 2.00000000 :BAN00042: 42 0.298446 0.357660 2.00000000 :BAN00043: 43 0.304999 0.395291 2.00000000 :BAN00044: 44 0.304999 0.399618 2.00000000 :BAN00045: 45 0.357591 0.422620 1.93170644 :BAN00046: 46 0.358790 0.422620 1.90215635 :BAN00047: 47 0.379332 0.521417 0.08626579 :BAN00048: 48 0.379332 0.534186 0.07985742 :BAN00049: 49 0.464670 0.625620 0.00000000 :BAN00050: 50 0.464670 0.625620 0.00000000 :BAN00051: 51 0.662021 0.781382 0.00000000 :BAN00052: 52 0.678208 0.807592 0.00000000 :BAN00053: 53 0.712896 0.835250 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3018 1.2703 1.1712 2.4469 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1159 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.839323 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818020 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611210.0156 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0034 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1978 1.5994 0.2171 0.0567 0.3256 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.744465 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809295 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496715 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3889 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617432 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157277572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6221937399 = 26.2360953907 sum_i Sigma_oo(i)*n(i)/2= 82.3091798098 *n/2= 82.3270036517 :EORB -0.691594361544 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379064328 Ry :2S 001: 2S -59.303429736 Ry :2PP001: 2P* -51.005642194 Ry :2P 001: 2P -50.088219240 Ry :3S 001: 3S -5.971872884 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.305 0.000 0.000 -605.305 :1S 002: 1S -860.201346962 Ry :2S 002: 2S -108.334405450 Ry :2PP002: 2P* -96.690868967 Ry :2P 002: 2P -94.003596335 Ry :3S 002: 3S -13.091692162 Ry :3PP002: 3P* -9.180663237 Ry :3P 002: 3P -8.811623263 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.572 0.000 0.000 143.572 :1S 003: 1S -1169.979343208 Ry :2S 003: 2S -157.590162548 Ry :2PP003: 2P* -143.328397720 Ry :2P 003: 2P -138.300390556 Ry :3S 003: 3S -23.588883895 Ry :3PP003: 3P* -18.410105251 Ry :3P 003: 3P -17.639337670 Ry :3DD003: 3D* -8.552509780 Ry :3D 003: 3D -8.418014133 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733597893 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945915 0.000000 14883.138856 14889.084771 :RTO002: 2 38.929628 0.000000 34991.554012 35030.483640 :RTO003: 3 135.807665 0.000000 59854.016515 59989.824180 :RTO004: 4 23.399258 0.000000 439.211023 462.610281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172111 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379448 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894887 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532058 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174686 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379337 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002387 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000498 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001192 :DIS : CHARGE DISTANCE ( 0.0002387 for atom 2 spin 1) 0.0001587 :BIG check (qbig,qrms,qtot) 0.796D-04 0.125D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15212 DISTAN 0.0001542 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001113 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.6267 Expected 0.3357 Next 0.9462 All 0.3383 :INFO : Bounds 0.103D+00 0.200D+00 0.106D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 0.627 PRED 0.336 NEXT 0.946 :INFO : DMIXM and Projections 0.103D+00 0.946D+00 :DIRP : |BROYD|= 0.299D-03 |PRATT|= 0.260D-03 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.545D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174595 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379312 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.738 0.000 0.000 175.738 partial forces :FOR003: 3.ATOM 1.676 0.000 0.000 1.676 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.738 partial forces :FCA003: 3.ATOM 0.000 0.000 1.676 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.738000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.676000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE927:927. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40790E+00 :EFG001: EFG = 0.81352 *10**21 V / m**2 V20 TOT/SRF= 0.70453 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40676 0.00000 0.00000 -0.40676 0.00000 0.00000 0.00000 -0.40676 0.00000 0.00000 -0.40676 0.00000 0.00000 0.00000 0.81352 0.00000 0.00000 0.81352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.75743 *10**21 V / m**2 V20 TOT/SRF= -2.38800 -0.02310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37871 0.00000 0.00000 1.37871 0.00000 0.00000 0.00000 1.37871 0.00000 0.00000 1.37871 0.00000 0.00000 0.00000 -2.75743 0.00000 0.00000 -2.75743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84240 *10**21 V / m**2 V20 TOT/SRF= -1.59557 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92120 0.00000 0.00000 0.92120 0.00000 0.00000 0.00000 0.92120 0.00000 0.00000 0.92120 0.00000 0.00000 0.00000 -1.84240 0.00000 0.00000 -1.84240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68035 *10**21 V / m**2 V20 TOT/SRF= 1.45523 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84018 0.00000 0.00000 -0.84018 0.00000 0.00000 0.00000 -0.84018 0.00000 0.00000 -0.84018 0.00000 0.00000 0.00000 1.68035 0.00000 0.00000 1.68035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.440 0.000 0.000 780.440 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.785 0.000 0.000 -141.785 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3445237E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3445237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638665E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638665E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170800E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170800E-01 :DEN : DENSITY INTEGRALS = -11403.543605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45141 0.32795 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21464 -0.45141 -0.76323 v5,v5c,v5x -0.36615 0.32795 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19308 0.78476 -0.59168 v5,v5c,v5x 0.19308 0.78476 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833276 -3.4833276 -3.4786190 -3.4786190 -3.4730851 :EIG00006: -3.4720698 -2.0988133 -2.0987467 -2.0978953 -2.0978668 :EIG00011: -2.0977832 -2.0977832 -2.0977294 -2.0977294 -2.0965356 :EIG00016: -2.0965281 -2.0873105 -2.0827099 -1.3189211 -1.2845362 :EIG00021: -0.7669783 -0.7669783 -0.7627537 -0.7592360 -0.7592360 :EIG00026: -0.7489352 -0.4058734 -0.3168808 0.0155592 0.0181804 :EIG00031: 0.0181804 0.0390354 0.1085582 0.1085582 0.1356781 :EIG00036: 0.1764155 0.2075360 0.2075360 0.2527875 0.2776386 :EIG00041: 0.2776386 0.3560099 0.3928073 0.3953689 0.4224792 :EIG00046: 0.4224792 0.4392255 0.5192579 0.6256404 0.6256404 :EIG00051: 0.6770917 0.6782090 0.7128911 0.7234244 0.8581463 :EIG00056: 0.8862851 0.9141215 0.9264373 0.9315497 0.9534849 :EIG00061: 0.9534849 0.9553151 0.9752236 0.9752236 1.0668364 :EIG00066: 1.0668364 1.0900080 1.1744072 1.2648473 1.2648473 :EIG00071: 1.2708439 1.3247893 1.4002282 1.4473347 1.4523366 :EIG00076: 1.4523366 1.4640584 1.4640584 1.5430663 1.6150493 :EIG00081: 1.6231989 1.7366907 1.7366907 1.7552144 1.8074397 :EIG00086: 1.8137092 1.8137092 1.8223083 1.8753343 1.9959473 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200775 0.240943 2.00000000 :BAN00039: 39 0.215706 0.297651 2.00000000 :BAN00040: 40 0.234553 0.297651 2.00000000 :BAN00041: 41 0.267269 0.324737 2.00000000 :BAN00042: 42 0.298491 0.357693 2.00000000 :BAN00043: 43 0.305021 0.395367 2.00000000 :BAN00044: 44 0.305021 0.399640 2.00000000 :BAN00045: 45 0.357630 0.422657 1.93169817 :BAN00046: 46 0.358829 0.422657 1.90215852 :BAN00047: 47 0.379381 0.521442 0.08628245 :BAN00048: 48 0.379381 0.534205 0.07987252 :BAN00049: 49 0.464726 0.625640 0.00000000 :BAN00050: 50 0.464726 0.625640 0.00000000 :BAN00051: 51 0.662014 0.781390 0.00000000 :BAN00052: 52 0.678209 0.807594 0.00000000 :BAN00053: 53 0.712891 0.835258 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90471 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50357 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1883 0.0270 2.1229 4.3115 0.0000 1.3023 1.2690 1.1716 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2148 6.1141 0.3395 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.807741 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0104 0.5470 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1974 1.6003 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.765828 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810179 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3889 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615665 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.153692236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378969196 Ry :2S 001: 2S -59.303339854 Ry :2PP001: 2P* -51.005551287 Ry :2P 001: 2P -50.088128430 Ry :3S 001: 3S -5.971806511 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.922 0.000 0.000 -604.922 :1S 002: 1S -860.201346976 Ry :2S 002: 2S -108.334404811 Ry :2PP002: 2P* -96.690868415 Ry :2P 002: 2P -94.003595772 Ry :3S 002: 3S -13.091690898 Ry :3PP002: 3P* -9.180661942 Ry :3P 002: 3P -8.811621946 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.484 0.000 0.000 143.484 :1S 003: 1S -1169.979359242 Ry :2S 003: 2S -157.590177821 Ry :2PP003: 2P* -143.328413149 Ry :2P 003: 2P -138.300405958 Ry :3S 003: 3S -23.588897305 Ry :3PP003: 3P* -18.410118684 Ry :3P 003: 3P -17.639351061 Ry :3DD003: 3D* -8.552523260 Ry :3D 003: 3D -8.418027598 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733594143 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946642 0.000000 14883.138115 14889.084757 :RTO002: 2 38.930449 0.000000 34991.553919 35030.484368 :RTO003: 3 135.808616 0.000000 59854.016560 59989.825176 :RTO004: 4 23.399293 0.000000 439.211010 462.610302 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0518378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380404 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174595 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379312 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001110 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001260 :DIS : CHARGE DISTANCE ( 0.0010154 for atom 1 spin 1) 0.0004649 :BIG check (qbig,qrms,qtot) 0.338D-03 0.422D-03 0.465D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15213 DISTAN 0.0001847 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002622 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 1.8686 Expected 0.9462 Next 0.3312 All 2.1537 :INFO : Bounds 0.513D-01 0.200D+00 0.302D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.172 RED 1.869 PRED 0.946 NEXT 0.331 :INFO : DMIXM and Projections 0.513D-01 0.331D+00 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.153D-03 ANGLE= 76.4 DEGREES :DIRB : |BROYD|= 0.749D-03 |PRATT|= 0.584D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379345 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.518 0.000 0.000 175.518 partial forces :FOR003: 3.ATOM 1.699 0.000 0.000 1.699 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.518 partial forces :FCA003: 3.ATOM 0.000 0.000 1.699 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.518000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.699000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE928:928. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40788E+00 :EFG001: EFG = 0.81081 *10**21 V / m**2 V20 TOT/SRF= 0.70218 -0.03319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40541 0.00000 0.00000 -0.40541 0.00000 0.00000 0.00000 -0.40541 0.00000 0.00000 -0.40541 0.00000 0.00000 0.00000 0.81081 0.00000 0.00000 0.81081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.75855 *10**21 V / m**2 V20 TOT/SRF= -2.38898 -0.02311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37928 0.00000 0.00000 1.37928 0.00000 0.00000 0.00000 1.37928 0.00000 0.00000 1.37928 0.00000 0.00000 0.00000 -2.75855 0.00000 0.00000 -2.75855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.84177 *10**21 V / m**2 V20 TOT/SRF= -1.59502 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92088 0.00000 0.00000 0.92088 0.00000 0.00000 0.00000 0.92088 0.00000 0.00000 0.92088 0.00000 0.00000 0.00000 -1.84177 0.00000 0.00000 -1.84177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68016 *10**21 V / m**2 V20 TOT/SRF= 1.45506 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68016 0.00000 0.00000 1.68016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.667 0.000 0.000 780.667 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.887 0.000 0.000 -141.887 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034969E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034969E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444551E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170800E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170800E-01 :DEN : DENSITY INTEGRALS = -11403.541644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32796 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45145 -0.76323 v5,v5c,v5x -0.36614 0.32796 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19307 0.78476 -0.59168 v5,v5c,v5x 0.19307 0.78476 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833865 -3.4833865 -3.4786781 -3.4786781 -3.4731256 :EIG00006: -3.4721103 -2.0988159 -2.0987493 -2.0978979 -2.0978693 :EIG00011: -2.0977853 -2.0977853 -2.0977314 -2.0977314 -2.0965373 :EIG00016: -2.0965298 -2.0872999 -2.0826994 -1.3189086 -1.2845237 :EIG00021: -0.7669678 -0.7669678 -0.7627439 -0.7592256 -0.7592256 :EIG00026: -0.7489255 -0.4058842 -0.3168882 0.0155688 0.0181927 :EIG00031: 0.0181927 0.0390476 0.1085704 0.1085704 0.1356649 :EIG00036: 0.1763891 0.2075081 0.2075081 0.2527386 0.2776166 :EIG00041: 0.2776166 0.3559767 0.3927820 0.3953132 0.4224463 :EIG00046: 0.4224463 0.4391687 0.5192517 0.6256210 0.6256210 :EIG00051: 0.6770880 0.6782079 0.7128930 0.7233990 0.8581499 :EIG00056: 0.8862944 0.9141267 0.9264460 0.9315393 0.9534812 :EIG00061: 0.9534812 0.9553198 0.9752265 0.9752265 1.0668379 :EIG00066: 1.0668379 1.0900067 1.1744054 1.2648473 1.2648473 :EIG00071: 1.2708395 1.3247956 1.4002140 1.4473283 1.4523267 :EIG00076: 1.4523267 1.4640598 1.4640598 1.5430547 1.6150455 :EIG00081: 1.6231991 1.7366895 1.7366895 1.7552135 1.8074417 :EIG00086: 1.8137068 1.8137068 1.8223099 1.8753305 1.9959496 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200754 0.240926 2.00000000 :BAN00039: 39 0.215679 0.297631 2.00000000 :BAN00040: 40 0.234530 0.297631 2.00000000 :BAN00041: 41 0.267245 0.324691 2.00000000 :BAN00042: 42 0.298453 0.357659 2.00000000 :BAN00043: 43 0.305001 0.395311 2.00000000 :BAN00044: 44 0.305001 0.399617 2.00000000 :BAN00045: 45 0.357594 0.422624 1.93171293 :BAN00046: 46 0.358793 0.422624 1.90216362 :BAN00047: 47 0.379338 0.521420 0.08626968 :BAN00048: 48 0.379338 0.534190 0.07985398 :BAN00049: 49 0.464681 0.625621 0.00000000 :BAN00050: 50 0.464681 0.625621 0.00000000 :BAN00051: 51 0.662018 0.781383 0.00000000 :BAN00052: 52 0.678208 0.807592 0.00000000 :BAN00053: 53 0.712893 0.835251 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50353 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0270 2.1229 4.3115 0.0000 1.3023 1.2691 1.1716 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1144 0.3395 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.812674 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.764116 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538182 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809943 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496751 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3889 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.615838 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.154775720 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379037750 Ry :2S 001: 2S -59.303408444 Ry :2PP001: 2P* -51.005620139 Ry :2P 001: 2P -50.088197256 Ry :3S 001: 3S -5.971860643 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.059 0.000 0.000 -605.059 :1S 002: 1S -860.201344535 Ry :2S 002: 2S -108.334404016 Ry :2PP002: 2P* -96.690867338 Ry :2P 002: 2P -94.003594731 Ry :3S 002: 3S -13.091692870 Ry :3PP002: 3P* -9.180663934 Ry :3P 002: 3P -8.811623986 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.567 0.000 0.000 143.567 :1S 003: 1S -1169.979348700 Ry :2S 003: 2S -157.590167147 Ry :2PP003: 2P* -143.328402495 Ry :2P 003: 2P -138.300395301 Ry :3S 003: 3S -23.588886474 Ry :3PP003: 3P* -18.410107856 Ry :3P 003: 3P -17.639340229 Ry :3DD003: 3D* -8.552512435 Ry :3D 003: 3D -8.418016772 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733581931 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946758 0.000000 14883.138448 14889.085206 :RTO002: 2 38.930433 0.000000 34991.553872 35030.484305 :RTO003: 3 135.808446 0.000000 59854.016552 59989.824998 :RTO004: 4 23.399285 0.000000 439.211010 462.610295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863897 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380191 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379345 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005236 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000938 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001237 :DIS : CHARGE DISTANCE ( 0.0007729 for atom 1 spin 1) 0.0003785 :BIG check (qbig,qrms,qtot) 0.258D-03 0.335D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15206 DISTAN 0.0001738 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001986 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.8543 Expected 0.3312 Next 0.4211 All 0.7705 :INFO : Bounds 0.666D-01 0.200D+00 0.237D+00 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.854 PRED 0.331 NEXT 0.421 :INFO : DMIXM and Projections 0.666D-01 0.421D+00 :DIRP : |BROYD|= 0.409D-04 |PRATT|= 0.181D-03 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.583D-03 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174724 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379355 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.608 0.000 0.000 175.608 partial forces :FOR003: 3.ATOM 1.680 0.000 0.000 1.680 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.608 partial forces :FCA003: 3.ATOM 0.000 0.000 1.680 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.608000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.680000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE929:929. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40787E+00 :EFG001: EFG = 0.80973 *10**21 V / m**2 V20 TOT/SRF= 0.70124 -0.03319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40486 0.00000 0.00000 -0.40486 0.00000 0.00000 0.00000 -0.40486 0.00000 0.00000 -0.40486 0.00000 0.00000 0.00000 0.80973 0.00000 0.00000 0.80973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.75918 *10**21 V / m**2 V20 TOT/SRF= -2.38952 -0.02311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37959 0.00000 0.00000 1.37959 0.00000 0.00000 0.00000 1.37959 0.00000 0.00000 1.37959 0.00000 0.00000 0.00000 -2.75918 0.00000 0.00000 -2.75918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.84165 *10**21 V / m**2 V20 TOT/SRF= -1.59492 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92083 0.00000 0.00000 0.92083 0.00000 0.00000 0.00000 0.92083 0.00000 0.00000 0.92083 0.00000 0.00000 0.00000 -1.84165 0.00000 0.00000 -1.84165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68016 *10**21 V / m**2 V20 TOT/SRF= 1.45506 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68016 0.00000 0.00000 1.68016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.720 0.000 0.000 780.720 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.932 0.000 0.000 -141.932 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035056E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444390E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444390E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170805E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170805E-01 :DEN : DENSITY INTEGRALS = -11403.541361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32797 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21469 -0.45146 -0.76323 v5,v5c,v5x -0.36613 0.32797 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19307 0.78476 -0.59168 v5,v5c,v5x 0.19307 0.78476 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834011 -3.4834011 -3.4786928 -3.4786928 -3.4731394 :EIG00006: -3.4721241 -2.0988155 -2.0987489 -2.0978974 -2.0978689 :EIG00011: -2.0977845 -2.0977845 -2.0977306 -2.0977306 -2.0965364 :EIG00016: -2.0965289 -2.0872967 -2.0826962 -1.3189021 -1.2845170 :EIG00021: -0.7669645 -0.7669645 -0.7627409 -0.7592223 -0.7592223 :EIG00026: -0.7489224 -0.4058880 -0.3168906 0.0155740 0.0181990 :EIG00031: 0.0181990 0.0390538 0.1085769 0.1085769 0.1356606 :EIG00036: 0.1763822 0.2074992 0.2074992 0.2527257 0.2776094 :EIG00041: 0.2776094 0.3559653 0.3927736 0.3952992 0.4224360 :EIG00046: 0.4224360 0.4391545 0.5192503 0.6256151 0.6256151 :EIG00051: 0.6770864 0.6782073 0.7128931 0.7233921 0.8581511 :EIG00056: 0.8862976 0.9141286 0.9264488 0.9315353 0.9534800 :EIG00061: 0.9534800 0.9553216 0.9752272 0.9752272 1.0668386 :EIG00066: 1.0668386 1.0900056 1.1744052 1.2648475 1.2648475 :EIG00071: 1.2708382 1.3247975 1.4002098 1.4473255 1.4523232 :EIG00076: 1.4523232 1.4640607 1.4640607 1.5430503 1.6150440 :EIG00081: 1.6231990 1.7366888 1.7366888 1.7552141 1.8074422 :EIG00086: 1.8137062 1.8137062 1.8223100 1.8753282 1.9959503 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200748 0.240921 2.00000000 :BAN00039: 39 0.215671 0.297624 2.00000000 :BAN00040: 40 0.234523 0.297624 2.00000000 :BAN00041: 41 0.267237 0.324678 2.00000000 :BAN00042: 42 0.298441 0.357648 2.00000000 :BAN00043: 43 0.304995 0.395297 2.00000000 :BAN00044: 44 0.304995 0.399609 2.00000000 :BAN00045: 45 0.357582 0.422614 1.93171969 :BAN00046: 46 0.358783 0.422614 1.90216760 :BAN00047: 47 0.379325 0.521414 0.08626589 :BAN00048: 48 0.379325 0.534186 0.07984682 :BAN00049: 49 0.464668 0.625615 0.00000000 :BAN00050: 50 0.464668 0.625615 0.00000000 :BAN00051: 51 0.662019 0.781381 0.00000000 :BAN00052: 52 0.678207 0.807591 0.00000000 :BAN00053: 53 0.712893 0.835249 0.00000000 Energy to separate low and high energystates: -0.04899 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50352 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1887 0.0270 2.1229 4.3115 0.0000 1.3023 1.2691 1.1717 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1145 0.3394 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.813227 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.763529 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809771 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3889 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.615905 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.155008345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379047889 Ry :2S 001: 2S -59.303422314 Ry :2PP001: 2P* -51.005633559 Ry :2P 001: 2P -50.088210715 Ry :3S 001: 3S -5.971875234 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.084 0.000 0.000 -605.084 :1S 002: 1S -860.201341073 Ry :2S 002: 2S -108.334401515 Ry :2PP002: 2P* -96.690864673 Ry :2P 002: 2P -94.003592088 Ry :3S 002: 3S -13.091692032 Ry :3PP002: 3P* -9.180663109 Ry :3P 002: 3P -8.811623191 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.601 0.000 0.000 143.601 :1S 003: 1S -1169.979346762 Ry :2S 003: 2S -157.590164915 Ry :2PP003: 2P* -143.328400320 Ry :2P 003: 2P -138.300393117 Ry :3S 003: 3S -23.588883627 Ry :3PP003: 3P* -18.410105016 Ry :3P 003: 3P -17.639337376 Ry :3DD003: 3D* -8.552509609 Ry :3D 003: 3D -8.418013941 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733572857 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946802 0.000000 14883.138225 14889.085027 :RTO002: 2 38.930406 0.000000 34991.553737 35030.484143 :RTO003: 3 135.808392 0.000000 59854.016537 59989.824929 :RTO004: 4 23.399270 0.000000 439.211006 462.610277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0522163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179840 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174724 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379355 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004950 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000867 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001175 :DIS : CHARGE DISTANCE ( 0.0007084 for atom 1 spin 1) 0.0003519 :BIG check (qbig,qrms,qtot) 0.236D-03 0.310D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15203 DISTAN 0.0001681 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001829 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.9444 Expected 0.4211 Next 0.2298 All 0.9256 :INFO : Bounds 0.719D-01 0.200D+00 0.435D+00 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 3.906 RED 0.944 PRED 0.421 NEXT 0.230 :INFO : DMIXM and Projections 0.719D-01 0.230D+00 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.182D-03 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.581D-03 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175405 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379409 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719188 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.636 0.000 0.000 175.636 partial forces :FOR003: 3.ATOM 1.669 0.000 0.000 1.669 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.636 partial forces :FCA003: 3.ATOM 0.000 0.000 1.669 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.636000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.669000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE930:930. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.77870 *10**21 V / m**2 V20 TOT/SRF= 0.67437 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38935 0.00000 0.00000 -0.38935 0.00000 0.00000 0.00000 -0.38935 0.00000 0.00000 -0.38935 0.00000 0.00000 0.00000 0.77870 0.00000 0.00000 0.77870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77253 *10**21 V / m**2 V20 TOT/SRF= -2.40108 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38627 0.00000 0.00000 1.38627 0.00000 0.00000 0.00000 1.38627 0.00000 0.00000 1.38627 0.00000 0.00000 0.00000 -2.77253 0.00000 0.00000 -2.77253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.84158 *10**21 V / m**2 V20 TOT/SRF= -1.59486 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92079 0.00000 0.00000 0.92079 0.00000 0.00000 0.00000 0.92079 0.00000 0.00000 0.92079 0.00000 0.00000 0.00000 -1.84158 0.00000 0.00000 -1.84158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68108 *10**21 V / m**2 V20 TOT/SRF= 1.45586 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84054 0.00000 0.00000 -0.84054 0.00000 0.00000 0.00000 -0.84054 0.00000 0.00000 -0.84054 0.00000 0.00000 0.00000 1.68108 0.00000 0.00000 1.68108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.281 0.000 0.000 780.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.264 0.000 0.000 -142.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442276E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442276E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638664E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638664E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170948E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170948E-01 :DEN : DENSITY INTEGRALS = -11403.543266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45147 -0.76323 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19306 0.78474 -0.59168 v5,v5c,v5x 0.19306 0.78474 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834431 -3.4834431 -3.4787347 -3.4787347 -3.4731973 :EIG00006: -3.4721820 -2.0988099 -2.0987433 -2.0978916 -2.0978631 :EIG00011: -2.0977716 -2.0977716 -2.0977177 -2.0977177 -2.0965211 :EIG00016: -2.0965136 -2.0872887 -2.0826887 -1.3188383 -1.2844502 :EIG00021: -0.7669562 -0.7669562 -0.7627312 -0.7592146 -0.7592146 :EIG00026: -0.7489115 -0.4059158 -0.3169114 0.0156233 0.0182580 :EIG00031: 0.0182580 0.0391124 0.1086411 0.1086411 0.1356369 :EIG00036: 0.1763564 0.2074515 0.2074515 0.2526779 0.2775674 :EIG00041: 0.2775674 0.3559070 0.3927307 0.3952531 0.4223873 :EIG00046: 0.4223873 0.4391087 0.5192433 0.6255845 0.6255845 :EIG00051: 0.6770726 0.6781980 0.7128827 0.7233629 0.8581532 :EIG00056: 0.8863072 0.9141367 0.9264545 0.9315052 0.9534697 :EIG00061: 0.9534697 0.9553312 0.9752233 0.9752233 1.0668400 :EIG00066: 1.0668400 1.0899873 1.1744048 1.2648447 1.2648447 :EIG00071: 1.2708288 1.3248017 1.4001837 1.4472958 1.4522981 :EIG00076: 1.4522981 1.4640642 1.4640642 1.5430231 1.6150266 :EIG00081: 1.6231945 1.7366763 1.7366763 1.7552223 1.8074370 :EIG00086: 1.8136982 1.8136982 1.8223008 1.8753013 1.9959497 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200714 0.240886 2.00000000 :BAN00039: 39 0.215625 0.297591 2.00000000 :BAN00040: 40 0.234491 0.297591 2.00000000 :BAN00041: 41 0.267196 0.324627 2.00000000 :BAN00042: 42 0.298390 0.357589 2.00000000 :BAN00043: 43 0.304968 0.395251 2.00000000 :BAN00044: 44 0.304968 0.399569 2.00000000 :BAN00045: 45 0.357532 0.422565 1.93174840 :BAN00046: 46 0.358735 0.422565 1.90218923 :BAN00047: 47 0.379268 0.521386 0.08625230 :BAN00048: 48 0.379268 0.534171 0.07981006 :BAN00049: 49 0.464621 0.625585 0.00000000 :BAN00050: 50 0.464621 0.625585 0.00000000 :BAN00051: 51 0.662012 0.781365 0.00000000 :BAN00052: 52 0.678198 0.807578 0.00000000 :BAN00053: 53 0.712883 0.835234 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90462 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50347 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1889 0.0270 2.1229 4.3115 0.0000 1.3024 1.2692 1.1716 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1147 0.3394 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.809042 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6001 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.760506 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538165 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809417 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616457 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.155371864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378884475 Ry :2S 001: 2S -59.303373021 Ry :2PP001: 2P* -51.005569186 Ry :2P 001: 2P -50.088147684 Ry :3S 001: 3S -5.971921213 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.723 0.000 0.000 -604.723 :1S 002: 1S -860.201286379 Ry :2S 002: 2S -108.334361630 Ry :2PP002: 2P* -96.690822178 Ry :2P 002: 2P -94.003549943 Ry :3S 002: 3S -13.091679818 Ry :3PP002: 3P* -9.180650999 Ry :3P 002: 3P -8.811611506 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.873 0.000 0.000 143.873 :1S 003: 1S -1169.979377741 Ry :2S 003: 2S -157.590188336 Ry :2PP003: 2P* -143.328425222 Ry :2P 003: 2P -138.300417769 Ry :3S 003: 3S -23.588890521 Ry :3PP003: 3P* -18.410112111 Ry :3P 003: 3P -17.639344096 Ry :3DD003: 3D* -8.552517061 Ry :3D 003: 3D -8.418021256 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733452565 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947148 0.000000 14883.129230 14889.076378 :RTO002: 2 38.930167 0.000000 34991.550010 35030.480177 :RTO003: 3 135.808488 0.000000 59854.015970 59989.824458 :RTO004: 4 23.399012 0.000000 439.210914 462.609926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380025 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175405 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379409 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000568 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000195 :DIS : CHARGE DISTANCE ( 0.0004817 for atom 1 spin 1) 0.0002281 :BIG check (qbig,qrms,qtot) 0.161D-03 0.212D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15139 DISTAN 0.0001026 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001220 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.6393 Expected 0.2298 Next 0.2471 All 0.6617 :INFO : Bounds 0.109D+00 0.200D+00 0.405D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.807 RED 0.639 PRED 0.230 NEXT 0.247 :INFO : DMIXM and Projections 0.109D+00 0.247D+00 :DIRP : |BROYD|= 0.313D-03 |PRATT|= 0.164D-03 ANGLE= 52.0 DEGREES :DIRB : |BROYD|= 0.545D-03 |PRATT|= 0.579D-03 ANGLE= 60.3 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379447 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719242 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.558 0.000 0.000 175.558 partial forces :FOR003: 3.ATOM 1.609 0.000 0.000 1.609 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.558 partial forces :FCA003: 3.ATOM 0.000 0.000 1.609 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.558000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.609000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE931:931. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.76889 *10**21 V / m**2 V20 TOT/SRF= 0.66588 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38445 0.00000 0.00000 -0.38445 0.00000 0.00000 0.00000 -0.38445 0.00000 0.00000 -0.38445 0.00000 0.00000 0.00000 0.76889 0.00000 0.00000 0.76889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77676 *10**21 V / m**2 V20 TOT/SRF= -2.40475 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38838 0.00000 0.00000 1.38838 0.00000 0.00000 0.00000 1.38838 0.00000 0.00000 1.38838 0.00000 0.00000 0.00000 -2.77676 0.00000 0.00000 -2.77676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.84117 *10**21 V / m**2 V20 TOT/SRF= -1.59450 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92058 0.00000 0.00000 0.92058 0.00000 0.00000 0.00000 0.92058 0.00000 0.00000 0.92058 0.00000 0.00000 0.00000 -1.84117 0.00000 0.00000 -1.84117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68133 *10**21 V / m**2 V20 TOT/SRF= 1.45608 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84067 0.00000 0.00000 -0.84067 0.00000 0.00000 0.00000 -0.84067 0.00000 0.00000 -0.84067 0.00000 0.00000 0.00000 1.68133 0.00000 0.00000 1.68133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.938 0.000 0.000 779.938 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.231 0.000 0.000 -142.231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441580E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638649E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638649E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :DEN : DENSITY INTEGRALS = -11403.543893 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45147 -0.76323 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59168 v5,v5c,v5x 0.19305 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834491 -3.4834491 -3.4787407 -3.4787407 -3.4732066 :EIG00006: -3.4721913 -2.0988073 -2.0987406 -2.0978889 -2.0978603 :EIG00011: -2.0977668 -2.0977668 -2.0977129 -2.0977129 -2.0965156 :EIG00016: -2.0965081 -2.0872877 -2.0826877 -1.3188334 -1.2844452 :EIG00021: -0.7669556 -0.7669556 -0.7627294 -0.7592139 -0.7592139 :EIG00026: -0.7489097 -0.4059199 -0.3169143 0.0156268 0.0182626 :EIG00031: 0.0182626 0.0391166 0.1086460 0.1086460 0.1356331 :EIG00036: 0.1763520 0.2074426 0.2074426 0.2526698 0.2775599 :EIG00041: 0.2775599 0.3558959 0.3927225 0.3952457 0.4223787 :EIG00046: 0.4223787 0.4391013 0.5192414 0.6255792 0.6255792 :EIG00051: 0.6770693 0.6781957 0.7128791 0.7233587 0.8581532 :EIG00056: 0.8863076 0.9141369 0.9264545 0.9314985 0.9534675 :EIG00061: 0.9534675 0.9553316 0.9752220 0.9752220 1.0668391 :EIG00066: 1.0668391 1.0899819 1.1744041 1.2648435 1.2648435 :EIG00071: 1.2708273 1.3248021 1.4001784 1.4472896 1.4522926 :EIG00076: 1.4522926 1.4640630 1.4640630 1.5430191 1.6150222 :EIG00081: 1.6231924 1.7366728 1.7366728 1.7552220 1.8074350 :EIG00086: 1.8136961 1.8136961 1.8222975 1.8752955 1.9959489 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200708 0.240880 2.00000000 :BAN00039: 39 0.215617 0.297585 2.00000000 :BAN00040: 40 0.234485 0.297585 2.00000000 :BAN00041: 41 0.267188 0.324619 2.00000000 :BAN00042: 42 0.298381 0.357578 2.00000000 :BAN00043: 43 0.304963 0.395244 2.00000000 :BAN00044: 44 0.304963 0.399561 2.00000000 :BAN00045: 45 0.357522 0.422557 1.93175371 :BAN00046: 46 0.358726 0.422557 1.90219378 :BAN00047: 47 0.379258 0.521381 0.08625101 :BAN00048: 48 0.379258 0.534168 0.07980422 :BAN00049: 49 0.464614 0.625579 0.00000000 :BAN00050: 50 0.464614 0.625579 0.00000000 :BAN00051: 51 0.662009 0.781362 0.00000000 :BAN00052: 52 0.678196 0.807576 0.00000000 :BAN00053: 53 0.712879 0.835230 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90461 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1890 0.0270 2.1229 4.3115 0.0000 1.3024 1.2691 1.1716 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1148 0.3394 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.807995 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818686 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6001 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.759785 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809288 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496675 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616502 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.155479994 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378829077 Ry :2S 001: 2S -59.303350897 Ry :2PP001: 2P* -51.005542665 Ry :2P 001: 2P -50.088121556 Ry :3S 001: 3S -5.971927826 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.491 0.000 0.000 -604.491 :1S 002: 1S -860.201272040 Ry :2S 002: 2S -108.334351270 Ry :2PP002: 2P* -96.690811141 Ry :2P 002: 2P -94.003538998 Ry :3S 002: 3S -13.091675415 Ry :3PP002: 3P* -9.180646587 Ry :3P 002: 3P -8.811607168 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.858 0.000 0.000 143.858 :1S 003: 1S -1169.979385545 Ry :2S 003: 2S -157.590194347 Ry :2PP003: 2P* -143.328431582 Ry :2P 003: 2P -138.300424070 Ry :3S 003: 3S -23.588892709 Ry :3PP003: 3P* -18.410114346 Ry :3P 003: 3P -17.639346245 Ry :3DD003: 3D* -8.552519377 Ry :3D 003: 3D -8.418023541 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733442438 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947231 0.000000 14883.126448 14889.073679 :RTO002: 2 38.930056 0.000000 34991.548937 35030.478993 :RTO003: 3 135.808493 0.000000 59854.015724 59989.824217 :RTO004: 4 23.398987 0.000000 439.210900 462.609888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379996 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379447 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000479 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000253 :DIS : CHARGE DISTANCE ( 0.0004373 for atom 1 spin 1) 0.0002063 :BIG check (qbig,qrms,qtot) 0.146D-03 0.191D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15116 DISTAN 0.0000870 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001110 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.8791 Expected 0.2471 Next 0.1852 All 0.9050 :INFO : Bounds 0.120D+00 0.200D+00 0.540D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 3.730 RED 0.879 PRED 0.247 NEXT 0.185 :INFO : DMIXM and Projections 0.120D+00 0.185D+00 :DIRP : |BROYD|= 0.371D-03 |PRATT|= 0.151D-03 ANGLE= 43.6 DEGREES :DIRB : |BROYD|= 0.730D-03 |PRATT|= 0.578D-03 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379547 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.447 0.000 0.000 175.447 partial forces :FOR003: 3.ATOM 1.627 0.000 0.000 1.627 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.447 partial forces :FCA003: 3.ATOM 0.000 0.000 1.627 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.627000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE932:932. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.75768 *10**21 V / m**2 V20 TOT/SRF= 0.65617 -0.03313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37884 0.00000 0.00000 -0.37884 0.00000 0.00000 0.00000 -0.37884 0.00000 0.00000 -0.37884 0.00000 0.00000 0.00000 0.75768 0.00000 0.00000 0.75768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.78190 *10**21 V / m**2 V20 TOT/SRF= -2.40920 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39095 0.00000 0.00000 1.39095 0.00000 0.00000 0.00000 1.39095 0.00000 0.00000 1.39095 0.00000 0.00000 0.00000 -2.78190 0.00000 0.00000 -2.78190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83936 *10**21 V / m**2 V20 TOT/SRF= -1.59294 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91968 0.00000 0.00000 0.91968 0.00000 0.00000 0.00000 0.91968 0.00000 0.00000 0.91968 0.00000 0.00000 0.00000 -1.83936 0.00000 0.00000 -1.83936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68139 *10**21 V / m**2 V20 TOT/SRF= 1.45613 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84070 0.00000 0.00000 -0.84070 0.00000 0.00000 0.00000 -0.84070 0.00000 0.00000 -0.84070 0.00000 0.00000 0.00000 1.68139 0.00000 0.00000 1.68139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.269 0.000 0.000 779.269 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.021 0.000 0.000 -142.021 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035743E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035743E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440514E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440514E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638485E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638485E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171044E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171044E-01 :DEN : DENSITY INTEGRALS = -11403.543777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45148 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21470 -0.45148 -0.76322 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834692 -3.4834692 -3.4787609 -3.4787609 -3.4732215 :EIG00006: -3.4722062 -2.0988040 -2.0987374 -2.0978855 -2.0978570 :EIG00011: -2.0977614 -2.0977614 -2.0977076 -2.0977076 -2.0965095 :EIG00016: -2.0965020 -2.0872833 -2.0826831 -1.3188495 -1.2844625 :EIG00021: -0.7669524 -0.7669524 -0.7627242 -0.7592105 -0.7592105 :EIG00026: -0.7489052 -0.4059212 -0.3169143 0.0156138 0.0182483 :EIG00031: 0.0182483 0.0391017 0.1086297 0.1086297 0.1356289 :EIG00036: 0.1763417 0.2074302 0.2074302 0.2526509 0.2775512 :EIG00041: 0.2775512 0.3558802 0.3927104 0.3952250 0.4223653 :EIG00046: 0.4223653 0.4390802 0.5192375 0.6255720 0.6255720 :EIG00051: 0.6770657 0.6781940 0.7128757 0.7233515 0.8581543 :EIG00056: 0.8863086 0.9141361 0.9264562 0.9314905 0.9534652 :EIG00061: 0.9534652 0.9553301 0.9752224 0.9752224 1.0668369 :EIG00066: 1.0668369 1.0899759 1.1744016 1.2648417 1.2648417 :EIG00071: 1.2708262 1.3248044 1.4001714 1.4472850 1.4522860 :EIG00076: 1.4522860 1.4640585 1.4640585 1.5430164 1.6150174 :EIG00081: 1.6231891 1.7366694 1.7366694 1.7552165 1.8074333 :EIG00086: 1.8136937 1.8136937 1.8222943 1.8752917 1.9959483 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200700 0.240873 2.00000000 :BAN00039: 39 0.215605 0.297578 2.00000000 :BAN00040: 40 0.234477 0.297578 2.00000000 :BAN00041: 41 0.267179 0.324600 2.00000000 :BAN00042: 42 0.298365 0.357562 2.00000000 :BAN00043: 43 0.304955 0.395223 2.00000000 :BAN00044: 44 0.304955 0.399549 2.00000000 :BAN00045: 45 0.357507 0.422543 1.93176062 :BAN00046: 46 0.358711 0.422543 1.90219740 :BAN00047: 47 0.379240 0.521372 0.08624779 :BAN00048: 48 0.379240 0.534162 0.07979651 :BAN00049: 49 0.464597 0.625572 0.00000000 :BAN00050: 50 0.464597 0.625572 0.00000000 :BAN00051: 51 0.662008 0.781359 0.00000000 :BAN00052: 52 0.678194 0.807575 0.00000000 :BAN00053: 53 0.712876 0.835226 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90460 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1891 0.0269 2.1229 4.3115 0.0000 1.3024 1.2692 1.1717 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1149 0.3394 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.809494 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6001 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.758599 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538148 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808989 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496691 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616407 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156086879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378795843 Ry :2S 001: 2S -59.303346353 Ry :2PP001: 2P* -51.005534414 Ry :2P 001: 2P -50.088113636 Ry :3S 001: 3S -5.971946012 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.066 0.000 0.000 -604.066 :1S 002: 1S -860.201262786 Ry :2S 002: 2S -108.334345614 Ry :2PP002: 2P* -96.690804950 Ry :2P 002: 2P -94.003532875 Ry :3S 002: 3S -13.091670918 Ry :3PP002: 3P* -9.180641985 Ry :3P 002: 3P -8.811602528 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.724 0.000 0.000 143.724 :1S 003: 1S -1169.979382740 Ry :2S 003: 2S -157.590190917 Ry :2PP003: 2P* -143.328428265 Ry :2P 003: 2P -138.300420734 Ry :3S 003: 3S -23.588888341 Ry :3PP003: 3P* -18.410109990 Ry :3P 003: 3P -17.639341871 Ry :3DD003: 3D* -8.552515036 Ry :3D 003: 3D -8.418019192 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733476387 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947341 0.000000 14883.123694 14889.071035 :RTO002: 2 38.929835 0.000000 34991.547993 35030.477828 :RTO003: 3 135.808352 0.000000 59854.015295 59989.823647 :RTO004: 4 23.399065 0.000000 439.210912 462.609977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178286 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379853 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379547 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000269 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0003267 for atom 1 spin 1) 0.0001516 :BIG check (qbig,qrms,qtot) 0.109D-03 0.142D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15083 DISTAN 0.0000645 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000816 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.7385 Expected 0.1852 Next 0.2119 All 0.7362 :INFO : Bounds 0.163D+00 0.200D+00 0.472D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 0.739 PRED 0.185 NEXT 0.212 :INFO : DMIXM and Projections 0.163D+00 0.212D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.149D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.215D-03 |PRATT|= 0.578D-03 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176022 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379567 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.203 0.000 0.000 175.203 partial forces :FOR003: 3.ATOM 1.703 0.000 0.000 1.703 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.203 partial forces :FCA003: 3.ATOM 0.000 0.000 1.703 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.203000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.703000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE933:933. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.75638 *10**21 V / m**2 V20 TOT/SRF= 0.65505 -0.03313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37819 0.00000 0.00000 -0.37819 0.00000 0.00000 0.00000 -0.37819 0.00000 0.00000 -0.37819 0.00000 0.00000 0.00000 0.75638 0.00000 0.00000 0.75638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.78285 *10**21 V / m**2 V20 TOT/SRF= -2.41002 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39142 0.00000 0.00000 1.39142 0.00000 0.00000 0.00000 1.39142 0.00000 0.00000 1.39142 0.00000 0.00000 0.00000 -2.78285 0.00000 0.00000 -2.78285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83850 *10**21 V / m**2 V20 TOT/SRF= -1.59219 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91925 0.00000 0.00000 0.91925 0.00000 0.00000 0.00000 0.91925 0.00000 0.00000 0.91925 0.00000 0.00000 0.00000 -1.83850 0.00000 0.00000 -1.83850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68127 *10**21 V / m**2 V20 TOT/SRF= 1.45602 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84063 0.00000 0.00000 -0.84063 0.00000 0.00000 0.00000 -0.84063 0.00000 0.00000 -0.84063 0.00000 0.00000 0.00000 1.68127 0.00000 0.00000 1.68127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.141 0.000 0.000 779.141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.082 0.000 0.000 -142.082 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440331E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638441E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638441E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171052E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171052E-01 :DEN : DENSITY INTEGRALS = -11403.543672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45149 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21471 -0.45149 -0.76322 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834754 -3.4834754 -3.4787670 -3.4787670 -3.4732265 :EIG00006: -3.4722113 -2.0988063 -2.0987397 -2.0978878 -2.0978592 :EIG00011: -2.0977634 -2.0977634 -2.0977096 -2.0977096 -2.0965114 :EIG00016: -2.0965039 -2.0872807 -2.0826806 -1.3188462 -1.2844591 :EIG00021: -0.7669500 -0.7669500 -0.7627216 -0.7592081 -0.7592081 :EIG00026: -0.7489027 -0.4059238 -0.3169160 0.0156165 0.0182515 :EIG00031: 0.0182515 0.0391049 0.1086330 0.1086330 0.1356262 :EIG00036: 0.1763379 0.2074255 0.2074255 0.2526444 0.2775472 :EIG00041: 0.2775472 0.3558749 0.3927064 0.3952185 0.4223603 :EIG00046: 0.4223603 0.4390736 0.5192365 0.6255691 0.6255691 :EIG00051: 0.6770649 0.6781936 0.7128754 0.7233484 0.8581553 :EIG00056: 0.8863105 0.9141371 0.9264578 0.9314879 0.9534642 :EIG00061: 0.9534642 0.9553316 0.9752229 0.9752229 1.0668372 :EIG00066: 1.0668372 1.0899749 1.1744014 1.2648415 1.2648415 :EIG00071: 1.2708252 1.3248063 1.4001686 1.4472824 1.4522836 :EIG00076: 1.4522836 1.4640588 1.4640588 1.5430140 1.6150163 :EIG00081: 1.6231889 1.7366688 1.7366688 1.7552167 1.8074335 :EIG00086: 1.8136931 1.8136931 1.8222940 1.8752904 1.9959492 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200696 0.240869 2.00000000 :BAN00039: 39 0.215601 0.297574 2.00000000 :BAN00040: 40 0.234473 0.297574 2.00000000 :BAN00041: 41 0.267174 0.324594 2.00000000 :BAN00042: 42 0.298359 0.357557 2.00000000 :BAN00043: 43 0.304952 0.395217 2.00000000 :BAN00044: 44 0.304952 0.399546 2.00000000 :BAN00045: 45 0.357502 0.422538 1.93176261 :BAN00046: 46 0.358706 0.422538 1.90219853 :BAN00047: 47 0.379234 0.521369 0.08624546 :BAN00048: 48 0.379234 0.534160 0.07979340 :BAN00049: 49 0.464591 0.625569 0.00000000 :BAN00050: 50 0.464591 0.625569 0.00000000 :BAN00051: 51 0.662008 0.781358 0.00000000 :BAN00052: 52 0.678194 0.807575 0.00000000 :BAN00053: 53 0.712875 0.835224 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50344 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1891 0.0269 2.1229 4.3115 0.0000 1.3024 1.2692 1.1717 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1149 0.3394 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.809756 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6001 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.758344 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538144 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808891 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496688 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616439 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156226382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378797016 Ry :2S 001: 2S -59.303348705 Ry :2PP001: 2P* -51.005536597 Ry :2P 001: 2P -50.088115836 Ry :3S 001: 3S -5.971951622 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.983 0.000 0.000 -603.983 :1S 002: 1S -860.201265314 Ry :2S 002: 2S -108.334348688 Ry :2PP002: 2P* -96.690807954 Ry :2P 002: 2P -94.003535887 Ry :3S 002: 3S -13.091673207 Ry :3PP002: 3P* -9.180644227 Ry :3P 002: 3P -8.811604737 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.786 0.000 0.000 143.786 :1S 003: 1S -1169.979379391 Ry :2S 003: 2S -157.590187667 Ry :2PP003: 2P* -143.328424987 Ry :2P 003: 2P -138.300417461 Ry :3S 003: 3S -23.588885530 Ry :3PP003: 3P* -18.410107172 Ry :3P 003: 3P -17.639339062 Ry :3DD003: 3D* -8.552512196 Ry :3D 003: 3D -8.418016356 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733471868 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947380 0.000000 14883.123294 14889.070674 :RTO002: 2 38.929807 0.000000 34991.547894 35030.477701 :RTO003: 3 135.808320 0.000000 59854.015192 59989.823512 :RTO004: 4 23.399059 0.000000 439.210909 462.609968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858813 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178180 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379820 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176022 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379567 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002094 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000223 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000193 :DIS : CHARGE DISTANCE ( 0.0002942 for atom 1 spin 1) 0.0001363 :BIG check (qbig,qrms,qtot) 0.981D-04 0.128D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15073 DISTAN 0.0000571 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000746 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.8994 Expected 0.2119 Next 0.0937 All 0.9116 :INFO : Bounds 0.179D+00 0.200D+00 0.107D+01 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 3.592 RED 0.899 PRED 0.212 NEXT 0.094 :INFO : DMIXM and Projections 0.179D+00 0.937D-01 :DIRP : |BROYD|= 0.342D-03 |PRATT|= 0.142D-03 ANGLE= 46.4 DEGREES :DIRB : |BROYD|= 0.642D-03 |PRATT|= 0.577D-03 ANGLE= 60.4 DEGREES MSEC1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530656 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176180 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379601 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.158 0.000 0.000 175.158 partial forces :FOR003: 3.ATOM 1.704 0.000 0.000 1.704 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.158 partial forces :FCA003: 3.ATOM 0.000 0.000 1.704 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.158000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.704000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE934:934. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.75524 *10**21 V / m**2 V20 TOT/SRF= 0.65405 -0.03313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37762 0.00000 0.00000 -0.37762 0.00000 0.00000 0.00000 -0.37762 0.00000 0.00000 -0.37762 0.00000 0.00000 0.00000 0.75524 0.00000 0.00000 0.75524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.78464 *10**21 V / m**2 V20 TOT/SRF= -2.41157 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39232 0.00000 0.00000 1.39232 0.00000 0.00000 0.00000 1.39232 0.00000 0.00000 1.39232 0.00000 0.00000 0.00000 -2.78464 0.00000 0.00000 -2.78464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83588 *10**21 V / m**2 V20 TOT/SRF= -1.58991 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91794 0.00000 0.00000 0.91794 0.00000 0.00000 0.00000 0.91794 0.00000 0.00000 0.91794 0.00000 0.00000 0.00000 -1.83588 0.00000 0.00000 -1.83588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68079 *10**21 V / m**2 V20 TOT/SRF= 1.45560 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 1.68079 0.00000 0.00000 1.68079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.896 0.000 0.000 778.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.282 0.000 0.000 -142.282 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439928E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638324E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638324E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171062E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171062E-01 :DEN : DENSITY INTEGRALS = -11403.543538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45151 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45151 -0.76322 v5,v5c,v5x -0.36606 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834888 -3.4834888 -3.4787805 -3.4787805 -3.4732341 :EIG00006: -3.4722188 -2.0988108 -2.0987442 -2.0978922 -2.0978637 :EIG00011: -2.0977677 -2.0977677 -2.0977138 -2.0977138 -2.0965155 :EIG00016: -2.0965080 -2.0872747 -2.0826746 -1.3188353 -1.2844478 :EIG00021: -0.7669443 -0.7669443 -0.7627156 -0.7592025 -0.7592025 :EIG00026: -0.7488966 -0.4059296 -0.3169197 0.0156254 0.0182618 :EIG00031: 0.0182618 0.0391154 0.1086439 0.1086439 0.1356205 :EIG00036: 0.1763292 0.2074161 0.2074161 0.2526296 0.2775386 :EIG00041: 0.2775386 0.3558657 0.3926996 0.3952037 0.4223503 :EIG00046: 0.4223503 0.4390589 0.5192350 0.6255636 0.6255636 :EIG00051: 0.6770640 0.6781932 0.7128756 0.7233414 0.8581579 :EIG00056: 0.8863151 0.9141403 0.9264618 0.9314828 0.9534616 :EIG00061: 0.9534616 0.9553364 0.9752244 0.9752244 1.0668383 :EIG00066: 1.0668383 1.0899738 1.1744012 1.2648414 1.2648414 :EIG00071: 1.2708230 1.3248120 1.4001623 1.4472768 1.4522785 :EIG00076: 1.4522785 1.4640605 1.4640605 1.5430085 1.6150142 :EIG00081: 1.6231892 1.7366680 1.7366680 1.7552172 1.8074346 :EIG00086: 1.8136923 1.8136923 1.8222938 1.8752886 1.9959528 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200687 0.240862 2.00000000 :BAN00039: 39 0.215592 0.297565 2.00000000 :BAN00040: 40 0.234466 0.297565 2.00000000 :BAN00041: 41 0.267165 0.324581 2.00000000 :BAN00042: 42 0.298348 0.357547 2.00000000 :BAN00043: 43 0.304947 0.395202 2.00000000 :BAN00044: 44 0.304947 0.399539 2.00000000 :BAN00045: 45 0.357492 0.422528 1.93176658 :BAN00046: 46 0.358697 0.422528 1.90220194 :BAN00047: 47 0.379223 0.521363 0.08624174 :BAN00048: 48 0.379223 0.534156 0.07978974 :BAN00049: 49 0.464579 0.625564 0.00000000 :BAN00050: 50 0.464579 0.625564 0.00000000 :BAN00051: 51 0.662009 0.781356 0.00000000 :BAN00052: 52 0.678193 0.807574 0.00000000 :BAN00053: 53 0.712876 0.835221 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90458 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1892 0.0269 2.1229 4.3115 0.0000 1.3024 1.2692 1.1717 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1150 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.811402 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818605 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.757821 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808638 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616535 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156438124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378809403 Ry :2S 001: 2S -59.303355896 Ry :2PP001: 2P* -51.005544423 Ry :2P 001: 2P -50.088123610 Ry :3S 001: 3S -5.971962496 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.830 0.000 0.000 -603.830 :1S 002: 1S -860.201269283 Ry :2S 002: 2S -108.334354200 Ry :2PP002: 2P* -96.690813235 Ry :2P 002: 2P -94.003541195 Ry :3S 002: 3S -13.091677941 Ry :3PP002: 3P* -9.180648853 Ry :3P 002: 3P -8.811609307 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.982 0.000 0.000 143.982 :1S 003: 1S -1169.979371319 Ry :2S 003: 2S -157.590179930 Ry :2PP003: 2P* -143.328417157 Ry :2P 003: 2P -138.300409646 Ry :3S 003: 3S -23.588879216 Ry :3PP003: 3P* -18.410100832 Ry :3P 003: 3P -17.639332750 Ry :3DD003: 3D* -8.552505782 Ry :3D 003: 3D -8.418009951 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733454807 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947467 0.000000 14883.122845 14889.070312 :RTO002: 2 38.929736 0.000000 34991.547809 35030.477545 :RTO003: 3 135.808269 0.000000 59854.014990 59989.823259 :RTO004: 4 23.399032 0.000000 439.210900 462.609932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858236 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379760 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966798 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530656 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176180 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379601 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0002245 for atom 1 spin 1) 0.0001021 :BIG check (qbig,qrms,qtot) 0.748D-04 0.984D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0000398 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000594 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.7480 Expected 0.0937 Next 0.1000 All 0.7905 :INFO : Bounds 0.226D+00 0.200D+00 0.100D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.553 RED 0.748 PRED 0.094 NEXT 0.100 :INFO : DMIXM and Projections 0.200D+00 0.100D+00 :DIRP : |BROYD|= 0.596D-04 |PRATT|= 0.109D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.510D-03 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530569 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379603 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719292 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.066 0.000 0.000 175.066 partial forces :FOR003: 3.ATOM 1.700 0.000 0.000 1.700 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.066 partial forces :FCA003: 3.ATOM 0.000 0.000 1.700 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.066000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.700000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE935:935. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.75470 *10**21 V / m**2 V20 TOT/SRF= 0.65359 -0.03313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37735 0.00000 0.00000 -0.37735 0.00000 0.00000 0.00000 -0.37735 0.00000 0.00000 -0.37735 0.00000 0.00000 0.00000 0.75470 0.00000 0.00000 0.75470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78523 *10**21 V / m**2 V20 TOT/SRF= -2.41208 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39262 0.00000 0.00000 1.39262 0.00000 0.00000 0.00000 1.39262 0.00000 0.00000 1.39262 0.00000 0.00000 0.00000 -2.78523 0.00000 0.00000 -2.78523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83546 *10**21 V / m**2 V20 TOT/SRF= -1.58955 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91773 0.00000 0.00000 0.91773 0.00000 0.00000 0.00000 0.91773 0.00000 0.00000 0.91773 0.00000 0.00000 0.00000 -1.83546 0.00000 0.00000 -1.83546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68072 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 1.68072 0.00000 0.00000 1.68072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.908 0.000 0.000 778.908 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.279 0.000 0.000 -142.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439748E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638303E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638303E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171064E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171064E-01 :DEN : DENSITY INTEGRALS = -11403.543634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45151 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45151 -0.76321 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834944 -3.4834944 -3.4787860 -3.4787860 -3.4732376 :EIG00006: -3.4722223 -2.0988074 -2.0987407 -2.0978888 -2.0978602 :EIG00011: -2.0977640 -2.0977640 -2.0977102 -2.0977102 -2.0965118 :EIG00016: -2.0965043 -2.0872740 -2.0826739 -1.3188340 -1.2844466 :EIG00021: -0.7669436 -0.7669436 -0.7627149 -0.7592018 -0.7592018 :EIG00026: -0.7488958 -0.4059302 -0.3169196 0.0156265 0.0182630 :EIG00031: 0.0182630 0.0391167 0.1086452 0.1086452 0.1356195 :EIG00036: 0.1763265 0.2074131 0.2074131 0.2526245 0.2775364 :EIG00041: 0.2775364 0.3558623 0.3926973 0.3951980 0.4223468 :EIG00046: 0.4223468 0.4390532 0.5192348 0.6255622 0.6255622 :EIG00051: 0.6770636 0.6781934 0.7128758 0.7233390 0.8581583 :EIG00056: 0.8863159 0.9141414 0.9264626 0.9314812 0.9534611 :EIG00061: 0.9534611 0.9553372 0.9752245 0.9752245 1.0668386 :EIG00066: 1.0668386 1.0899732 1.1744010 1.2648415 1.2648415 :EIG00071: 1.2708232 1.3248133 1.4001607 1.4472759 1.4522770 :EIG00076: 1.4522770 1.4640609 1.4640609 1.5430071 1.6150136 :EIG00081: 1.6231890 1.7366676 1.7366676 1.7552169 1.8074348 :EIG00086: 1.8136923 1.8136923 1.8222936 1.8752881 1.9959537 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200685 0.240861 2.00000000 :BAN00039: 39 0.215589 0.297563 2.00000000 :BAN00040: 40 0.234463 0.297563 2.00000000 :BAN00041: 41 0.267163 0.324576 2.00000000 :BAN00042: 42 0.298343 0.357544 2.00000000 :BAN00043: 43 0.304945 0.395196 2.00000000 :BAN00044: 44 0.304945 0.399537 2.00000000 :BAN00045: 45 0.357489 0.422525 1.93176861 :BAN00046: 46 0.358694 0.422525 1.90220321 :BAN00047: 47 0.379218 0.521361 0.08624047 :BAN00048: 48 0.379218 0.534155 0.07978771 :BAN00049: 49 0.464575 0.625562 0.00000000 :BAN00050: 50 0.464575 0.625562 0.00000000 :BAN00051: 51 0.662009 0.781356 0.00000000 :BAN00052: 52 0.678193 0.807574 0.00000000 :BAN00053: 53 0.712876 0.835220 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90458 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1892 0.0269 2.1229 4.3115 0.0000 1.3024 1.2692 1.1717 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1150 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.811936 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.757537 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808570 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496679 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616551 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156467410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378810195 Ry :2S 001: 2S -59.303358734 Ry :2PP001: 2P* -51.005547003 Ry :2P 001: 2P -50.088126214 Ry :3S 001: 3S -5.971967345 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.841 0.000 0.000 -603.841 :1S 002: 1S -860.201261945 Ry :2S 002: 2S -108.334348036 Ry :2PP002: 2P* -96.690806858 Ry :2P 002: 2P -94.003534846 Ry :3S 002: 3S -13.091674179 Ry :3PP002: 3P* -9.180645108 Ry :3P 002: 3P -8.811605605 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.984 0.000 0.000 143.984 :1S 003: 1S -1169.979372277 Ry :2S 003: 2S -157.590180551 Ry :2PP003: 2P* -143.328417839 Ry :2P 003: 2P -138.300410319 Ry :3S 003: 3S -23.588879205 Ry :3PP003: 3P* -18.410100828 Ry :3P 003: 3P -17.639332731 Ry :3DD003: 3D* -8.552505784 Ry :3D 003: 3D -8.418009948 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733453080 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947494 0.000000 14883.122675 14889.070169 :RTO002: 2 38.929678 0.000000 34991.547693 35030.477371 :RTO003: 3 135.808264 0.000000 59854.014984 59989.823248 :RTO004: 4 23.399029 0.000000 439.210899 462.609929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177824 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530569 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379603 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0001957 for atom 1 spin 1) 0.0000895 :BIG check (qbig,qrms,qtot) 0.652D-04 0.863D-04 0.895D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0000353 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000512 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 0.8755 Expected 0.1000 Next 0.2482 All 0.8634 :INFO : Bounds 0.232D+00 0.200D+00 0.403D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.724 RED 0.876 PRED 0.100 NEXT 0.248 :INFO : DMIXM and Projections 0.200D+00 0.248D+00 :DIRP : |BROYD|= 0.380D-03 |PRATT|= 0.102D-03 ANGLE= 54.5 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.441D-03 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893960 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176747 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379632 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719300 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.067 0.000 0.000 175.067 partial forces :FOR003: 3.ATOM 1.705 0.000 0.000 1.705 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.067 partial forces :FCA003: 3.ATOM 0.000 0.000 1.705 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.067000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.705000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE936:936. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.75145 *10**21 V / m**2 V20 TOT/SRF= 0.65077 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37572 0.00000 0.00000 -0.37572 0.00000 0.00000 0.00000 -0.37572 0.00000 0.00000 -0.37572 0.00000 0.00000 0.00000 0.75145 0.00000 0.00000 0.75145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78909 *10**21 V / m**2 V20 TOT/SRF= -2.41542 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39454 0.00000 0.00000 1.39454 0.00000 0.00000 0.00000 1.39454 0.00000 0.00000 1.39454 0.00000 0.00000 0.00000 -2.78909 0.00000 0.00000 -2.78909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83302 *10**21 V / m**2 V20 TOT/SRF= -1.58744 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91651 0.00000 0.00000 0.91651 0.00000 0.00000 0.00000 0.91651 0.00000 0.00000 0.91651 0.00000 0.00000 0.00000 -1.83302 0.00000 0.00000 -1.83302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68033 *10**21 V / m**2 V20 TOT/SRF= 1.45521 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68033 0.00000 0.00000 1.68033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.071 0.000 0.000 779.071 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.346 0.000 0.000 -142.346 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041504E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438731E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638180E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638180E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :DEN : DENSITY INTEGRALS = -11403.544190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45155 -0.76321 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59168 v5,v5c,v5x 0.19303 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835355 -3.4835355 -3.4788272 -3.4788272 -3.4732731 :EIG00006: -3.4722578 -2.0987896 -2.0987230 -2.0978709 -2.0978423 :EIG00011: -2.0977445 -2.0977445 -2.0976907 -2.0976907 -2.0964916 :EIG00016: -2.0964841 -2.0872641 -2.0826641 -1.3188195 -1.2844319 :EIG00021: -0.7669335 -0.7669335 -0.7627054 -0.7591917 -0.7591917 :EIG00026: -0.7488865 -0.4059386 -0.3169209 0.0156386 0.0182772 :EIG00031: 0.0182772 0.0391311 0.1086594 0.1086594 0.1356092 :EIG00036: 0.1763051 0.2073868 0.2073868 0.2525843 0.2775160 :EIG00041: 0.2775160 0.3558301 0.3926754 0.3951560 0.4223166 :EIG00046: 0.4223166 0.4390113 0.5192332 0.6255493 0.6255493 :EIG00051: 0.6770603 0.6781933 0.7128769 0.7233193 0.8581629 :EIG00056: 0.8863263 0.9141512 0.9264722 0.9314670 0.9534568 :EIG00061: 0.9534568 0.9553446 0.9752264 0.9752264 1.0668419 :EIG00066: 1.0668419 1.0899686 1.1744001 1.2648435 1.2648435 :EIG00071: 1.2708236 1.3248235 1.4001479 1.4472666 1.4522638 :EIG00076: 1.4522638 1.4640648 1.4640648 1.5429928 1.6150092 :EIG00081: 1.6231879 1.7366649 1.7366649 1.7552170 1.8074369 :EIG00086: 1.8136924 1.8136924 1.8222940 1.8752814 1.9959603 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200666 0.240846 2.00000000 :BAN00039: 39 0.215564 0.297542 2.00000000 :BAN00040: 40 0.234445 0.297542 2.00000000 :BAN00041: 41 0.267141 0.324537 2.00000000 :BAN00042: 42 0.298308 0.357511 2.00000000 :BAN00043: 43 0.304932 0.395154 2.00000000 :BAN00044: 44 0.304932 0.399517 2.00000000 :BAN00045: 45 0.357457 0.422495 1.93178984 :BAN00046: 46 0.358664 0.422495 1.90221745 :BAN00047: 47 0.379180 0.521346 0.08622711 :BAN00048: 48 0.379180 0.534147 0.07976561 :BAN00049: 49 0.464539 0.625549 0.00000000 :BAN00050: 50 0.464539 0.625549 0.00000000 :BAN00051: 51 0.662013 0.781350 0.00000000 :BAN00052: 52 0.678193 0.807572 0.00000000 :BAN00053: 53 0.712877 0.835214 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50340 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1229 4.3115 0.0000 1.3024 1.2693 1.1717 2.4460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.812991 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5999 0.2169 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.755470 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808085 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616702 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156825314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6335218883 = 26.238390806 sum_i Sigma_oo(i)*n(i)/2= 82.3235245881 *n/2= 82.284372765 :EORB -0.683662528982 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378815855 Ry :2S 001: 2S -59.303378796 Ry :2PP001: 2P* -51.005565133 Ry :2P 001: 2P -50.088144521 Ry :3S 001: 3S -5.972006145 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.938 0.000 0.000 -603.938 :1S 002: 1S -860.201227758 Ry :2S 002: 2S -108.334319643 Ry :2PP002: 2P* -96.690777500 Ry :2P 002: 2P -94.003505614 Ry :3S 002: 3S -13.091654389 Ry :3PP002: 3P* -9.180625366 Ry :3P 002: 3P -8.811586009 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.061 0.000 0.000 144.061 :1S 003: 1S -1169.979368787 Ry :2S 003: 2S -157.590175701 Ry :2PP003: 2P* -143.328413231 Ry :2P 003: 2P -138.300405670 Ry :3S 003: 3S -23.588871979 Ry :3PP003: 3P* -18.410093624 Ry :3P 003: 3P -17.639325471 Ry :3DD003: 3D* -8.552498598 Ry :3D 003: 3D -8.418002742 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436666 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947735 0.000000 14883.121367 14889.069101 :RTO002: 2 38.929288 0.000000 34991.547091 35030.476379 :RTO003: 3 135.808156 0.000000 59854.014862 59989.823018 :RTO004: 4 23.399016 0.000000 439.210894 462.609909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379568 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966686 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893960 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176747 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379632 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0000459 for atom 1 spin 1) 0.0000194 :BIG check (qbig,qrms,qtot) 0.153D-04 0.179D-04 0.194D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15019 DISTAN 0.0000183 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000134 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.4104 Expected 0.2482 Next 0.5534 All 0.2805 :INFO : Bounds 0.400D+00 0.200D+00 0.181D+00 0.181D+00 :DIRM : MEMORY 8/8 RESCALE 3.562 RED 0.410 PRED 0.248 NEXT 0.553 :INFO : DMIXM and Projections 0.181D+00 0.553D+00 :DIRP : |BROYD|= 0.898D-04 |PRATT|= 0.455D-04 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.112D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379614 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.719360 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.133 0.000 0.000 175.133 partial forces :FOR003: 3.ATOM 1.715 0.000 0.000 1.715 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.133 partial forces :FCA003: 3.ATOM 0.000 0.000 1.715 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.715000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE937:937. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.75384 *10**21 V / m**2 V20 TOT/SRF= 0.65284 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37692 0.00000 0.00000 -0.37692 0.00000 0.00000 0.00000 -0.37692 0.00000 0.00000 -0.37692 0.00000 0.00000 0.00000 0.75384 0.00000 0.00000 0.75384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78801 *10**21 V / m**2 V20 TOT/SRF= -2.41449 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39401 0.00000 0.00000 1.39401 0.00000 0.00000 0.00000 1.39401 0.00000 0.00000 1.39401 0.00000 0.00000 0.00000 -2.78801 0.00000 0.00000 -2.78801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83361 *10**21 V / m**2 V20 TOT/SRF= -1.58795 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91681 0.00000 0.00000 0.91681 0.00000 0.00000 0.00000 0.91681 0.00000 0.00000 0.91681 0.00000 0.00000 0.00000 -1.83361 0.00000 0.00000 -1.83361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68035 *10**21 V / m**2 V20 TOT/SRF= 1.45523 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84018 0.00000 0.00000 -0.84018 0.00000 0.00000 0.00000 -0.84018 0.00000 0.00000 -0.84018 0.00000 0.00000 0.00000 1.68035 0.00000 0.00000 1.68035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.259 0.000 0.000 779.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.329 0.000 0.000 -142.329 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041349E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041349E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638222E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638222E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :DEN : DENSITY INTEGRALS = -11403.544621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45155 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835289 -3.4835289 -3.4788205 -3.4788205 -3.4732680 :EIG00006: -3.4722527 -2.0987870 -2.0987204 -2.0978683 -2.0978398 :EIG00011: -2.0977423 -2.0977423 -2.0976884 -2.0976884 -2.0964895 :EIG00016: -2.0964820 -2.0872642 -2.0826642 -1.3188189 -1.2844312 :EIG00021: -0.7669334 -0.7669334 -0.7627060 -0.7591916 -0.7591916 :EIG00026: -0.7488870 -0.4059373 -0.3169190 0.0156394 0.0182778 :EIG00031: 0.0182778 0.0391318 0.1086601 0.1086601 0.1356112 :EIG00036: 0.1763078 0.2073904 0.2073904 0.2525892 0.2775189 :EIG00041: 0.2775189 0.3558346 0.3926795 0.3951620 0.4223205 :EIG00046: 0.4223205 0.4390176 0.5192351 0.6255528 0.6255528 :EIG00051: 0.6770619 0.6781941 0.7128781 0.7233217 0.8581633 :EIG00056: 0.8863269 0.9141524 0.9264728 0.9314686 0.9534576 :EIG00061: 0.9534576 0.9553451 0.9752266 0.9752266 1.0668429 :EIG00066: 1.0668429 1.0899699 1.1744009 1.2648446 1.2648446 :EIG00071: 1.2708252 1.3248235 1.4001502 1.4472681 1.4522649 :EIG00076: 1.4522649 1.4640662 1.4640662 1.5429930 1.6150108 :EIG00081: 1.6231883 1.7366657 1.7366657 1.7552184 1.8074375 :EIG00086: 1.8136936 1.8136936 1.8222955 1.8752823 1.9959609 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200668 0.240849 2.00000000 :BAN00039: 39 0.215568 0.297544 2.00000000 :BAN00040: 40 0.234448 0.297544 2.00000000 :BAN00041: 41 0.267144 0.324542 2.00000000 :BAN00042: 42 0.298312 0.357516 2.00000000 :BAN00043: 43 0.304936 0.395160 2.00000000 :BAN00044: 44 0.304936 0.399521 2.00000000 :BAN00045: 45 0.357462 0.422499 1.93178879 :BAN00046: 46 0.358668 0.422499 1.90221742 :BAN00047: 47 0.379185 0.521350 0.08622697 :BAN00048: 48 0.379185 0.534149 0.07976682 :BAN00049: 49 0.464544 0.625553 0.00000000 :BAN00050: 50 0.464544 0.625553 0.00000000 :BAN00051: 51 0.662014 0.781351 0.00000000 :BAN00052: 52 0.678194 0.807573 0.00000000 :BAN00053: 53 0.712878 0.835216 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052854 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1883 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1141 0.3393 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824939 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818783 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747528 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808217 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616362 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155790213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378813636 Ry :2S 001: 2S -59.303371957 Ry :2PP001: 2P* -51.005558809 Ry :2P 001: 2P -50.088138152 Ry :3S 001: 3S -5.971999754 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.056 0.000 0.000 -604.056 :1S 002: 1S -860.201229195 Ry :2S 002: 2S -108.334319824 Ry :2PP002: 2P* -96.690777927 Ry :2P 002: 2P -94.003506008 Ry :3S 002: 3S -13.091651970 Ry :3PP002: 3P* -9.180622964 Ry :3P 002: 3P -8.811583577 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.036 0.000 0.000 144.036 :1S 003: 1S -1169.979367216 Ry :2S 003: 2S -157.590174499 Ry :2PP003: 2P* -143.328411963 Ry :2P 003: 2P -138.300404413 Ry :3S 003: 3S -23.588871449 Ry :3PP003: 3P* -18.410093088 Ry :3P 003: 3P -17.639324951 Ry :3DD003: 3D* -8.552498055 Ry :3D 003: 3D -8.418002205 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436377 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948489 0.000000 14883.121921 14889.070410 :RTO002: 2 38.929120 0.000000 34991.547379 35030.476498 :RTO003: 3 135.808673 0.000000 59854.014955 59989.823628 :RTO004: 4 23.399048 0.000000 439.210896 462.609944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519673 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179741 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380386 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379614 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0007989 for atom 1 spin 1) 0.0002890 :BIG check (qbig,qrms,qtot) 0.266D-03 0.300D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15029 DISTAN 0.0001073 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002862 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 15.6172 Expected 0.5534 Next 0.0368 All 19.4832 :INFO : Bounds 0.904D-01 0.200D+00 0.272D+01 0.904D-01 :DIRM : MEMORY 8/8 RESCALE 3.684 RED 15.617 PRED 0.553 NEXT 0.037 :INFO : DMIXM and Projections 0.904D-01 0.368D-01 :DIRP : |BROYD|= 0.625D-04 |PRATT|= 0.138D-03 ANGLE= 102.1 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.109D-02 ANGLE= 109.4 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176695 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379627 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.203 0.000 0.000 175.203 partial forces :FOR003: 3.ATOM 1.707 0.000 0.000 1.707 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.203 partial forces :FCA003: 3.ATOM 0.000 0.000 1.707 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.203000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.707000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE938:938. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.75215 *10**21 V / m**2 V20 TOT/SRF= 0.65138 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37607 0.00000 0.00000 -0.37607 0.00000 0.00000 0.00000 -0.37607 0.00000 0.00000 -0.37607 0.00000 0.00000 0.00000 0.75215 0.00000 0.00000 0.75215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78846 *10**21 V / m**2 V20 TOT/SRF= -2.41488 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39423 0.00000 0.00000 1.39423 0.00000 0.00000 0.00000 1.39423 0.00000 0.00000 1.39423 0.00000 0.00000 0.00000 -2.78846 0.00000 0.00000 -2.78846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83337 *10**21 V / m**2 V20 TOT/SRF= -1.58774 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91668 0.00000 0.00000 0.91668 0.00000 0.00000 0.00000 0.91668 0.00000 0.00000 0.91668 0.00000 0.00000 0.00000 -1.83337 0.00000 0.00000 -1.83337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68037 *10**21 V / m**2 V20 TOT/SRF= 1.45525 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84019 0.00000 0.00000 -0.84019 0.00000 0.00000 0.00000 -0.84019 0.00000 0.00000 -0.84019 0.00000 0.00000 0.00000 1.68037 0.00000 0.00000 1.68037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.065 0.000 0.000 779.065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.348 0.000 0.000 -142.348 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041246E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438901E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438901E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638202E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638202E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :DEN : DENSITY INTEGRALS = -11403.544269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45155 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59168 v5,v5c,v5x 0.19303 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835280 -3.4835280 -3.4788197 -3.4788197 -3.4732665 :EIG00006: -3.4722512 -2.0987919 -2.0987253 -2.0978732 -2.0978447 :EIG00011: -2.0977471 -2.0977471 -2.0976933 -2.0976933 -2.0964943 :EIG00016: -2.0964868 -2.0872651 -2.0826651 -1.3188206 -1.2844329 :EIG00021: -0.7669345 -0.7669345 -0.7627065 -0.7591927 -0.7591927 :EIG00026: -0.7488875 -0.4059375 -0.3169206 0.0156378 0.0182761 :EIG00031: 0.0182761 0.0391300 0.1086584 0.1086584 0.1356109 :EIG00036: 0.1763085 0.2073911 0.2073911 0.2525908 0.2775192 :EIG00041: 0.2775192 0.3558356 0.3926794 0.3951632 0.4223216 :EIG00046: 0.4223216 0.4390186 0.5192339 0.6255519 0.6255519 :EIG00051: 0.6770612 0.6781934 0.7128770 0.7233225 0.8581626 :EIG00056: 0.8863253 0.9141503 0.9264712 0.9314691 0.9534574 :EIG00061: 0.9534574 0.9553440 0.9752263 0.9752263 1.0668418 :EIG00066: 1.0668418 1.0899695 1.1744005 1.2648435 1.2648435 :EIG00071: 1.2708238 1.3248224 1.4001499 1.4472678 1.4522656 :EIG00076: 1.4522656 1.4640647 1.4640647 1.5429945 1.6150100 :EIG00081: 1.6231881 1.7366654 1.7366654 1.7552175 1.8074368 :EIG00086: 1.8136926 1.8136926 1.8222943 1.8752824 1.9959597 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200669 0.240849 2.00000000 :BAN00039: 39 0.215568 0.297545 2.00000000 :BAN00040: 40 0.234448 0.297545 2.00000000 :BAN00041: 41 0.267145 0.324544 2.00000000 :BAN00042: 42 0.298314 0.357517 2.00000000 :BAN00043: 43 0.304935 0.395161 2.00000000 :BAN00044: 44 0.304935 0.399521 2.00000000 :BAN00045: 45 0.357463 0.422500 1.93178650 :BAN00046: 46 0.358669 0.422500 1.90221555 :BAN00047: 47 0.379187 0.521349 0.08622883 :BAN00048: 48 0.379187 0.534149 0.07976912 :BAN00049: 49 0.464545 0.625552 0.00000000 :BAN00050: 50 0.464545 0.625552 0.00000000 :BAN00051: 51 0.662012 0.781351 0.00000000 :BAN00052: 52 0.678193 0.807573 0.00000000 :BAN00053: 53 0.712877 0.835215 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1882 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1140 0.3393 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.825240 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747657 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808241 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616352 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155904162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378812721 Ry :2S 001: 2S -59.303372703 Ry :2PP001: 2P* -51.005559396 Ry :2P 001: 2P -50.088138752 Ry :3S 001: 3S -5.971998847 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.934 0.000 0.000 -603.934 :1S 002: 1S -860.201233577 Ry :2S 002: 2S -108.334324424 Ry :2PP002: 2P* -96.690782470 Ry :2P 002: 2P -94.003510558 Ry :3S 002: 3S -13.091657054 Ry :3PP002: 3P* -9.180628017 Ry :3P 002: 3P -8.811588624 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.058 0.000 0.000 144.058 :1S 003: 1S -1169.979368249 Ry :2S 003: 2S -157.590175488 Ry :2PP003: 2P* -143.328412958 Ry :2P 003: 2P -138.300405407 Ry :3S 003: 3S -23.588872399 Ry :3PP003: 3P* -18.410094038 Ry :3P 003: 3P -17.639325899 Ry :3DD003: 3D* -8.552499002 Ry :3D 003: 3D -8.418003151 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733437555 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948461 0.000000 14883.121596 14889.070057 :RTO002: 2 38.929184 0.000000 34991.547229 35030.476413 :RTO003: 3 135.808677 0.000000 59854.014880 59989.823558 :RTO004: 4 23.399046 0.000000 439.210894 462.609941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380392 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176695 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379627 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002919 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000602 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000180 :DIS : CHARGE DISTANCE ( 0.0008093 for atom 1 spin 1) 0.0002948 :BIG check (qbig,qrms,qtot) 0.270D-03 0.305D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0001094 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002891 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 1.0153 Expected 0.0368 Next 0.0124 All 1.0104 :INFO : Bounds 0.894D-01 0.200D+00 0.808D+01 0.894D-01 :DIRM : MEMORY 8/8 RESCALE 3.831 RED 1.015 PRED 0.037 NEXT 0.012 :INFO : DMIXM and Projections 0.894D-01 0.124D-01 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.145D-03 ANGLE= 76.9 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.109D-02 ANGLE= 78.7 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176799 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379600 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724590 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.131 0.000 0.000 175.131 partial forces :FOR003: 3.ATOM 1.710 0.000 0.000 1.710 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.131 partial forces :FCA003: 3.ATOM 0.000 0.000 1.710 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.131000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.710000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE939:939. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.75576 *10**21 V / m**2 V20 TOT/SRF= 0.65450 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37788 0.00000 0.00000 -0.37788 0.00000 0.00000 0.00000 -0.37788 0.00000 0.00000 -0.37788 0.00000 0.00000 0.00000 0.75576 0.00000 0.00000 0.75576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78708 *10**21 V / m**2 V20 TOT/SRF= -2.41368 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39354 0.00000 0.00000 1.39354 0.00000 0.00000 0.00000 1.39354 0.00000 0.00000 1.39354 0.00000 0.00000 0.00000 -2.78708 0.00000 0.00000 -2.78708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83442 *10**21 V / m**2 V20 TOT/SRF= -1.58865 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91721 0.00000 0.00000 0.91721 0.00000 0.00000 0.00000 0.91721 0.00000 0.00000 0.91721 0.00000 0.00000 0.00000 -1.83442 0.00000 0.00000 -1.83442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68043 *10**21 V / m**2 V20 TOT/SRF= 1.45530 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 1.68043 0.00000 0.00000 1.68043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.433 0.000 0.000 779.433 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.257 0.000 0.000 -142.257 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439049E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638270E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638270E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171069E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171069E-01 :DEN : DENSITY INTEGRALS = -11403.545019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45156 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835239 -3.4835239 -3.4788156 -3.4788156 -3.4732651 :EIG00006: -3.4722498 -2.0987832 -2.0987165 -2.0978645 -2.0978359 :EIG00011: -2.0977386 -2.0977386 -2.0976848 -2.0976848 -2.0964859 :EIG00016: -2.0964784 -2.0872645 -2.0826644 -1.3188202 -1.2844326 :EIG00021: -0.7669334 -0.7669334 -0.7627066 -0.7591917 -0.7591917 :EIG00026: -0.7488876 -0.4059353 -0.3169165 0.0156386 0.0182767 :EIG00031: 0.0182767 0.0391307 0.1086588 0.1086588 0.1356132 :EIG00036: 0.1763101 0.2073933 0.2073933 0.2525931 0.2775215 :EIG00041: 0.2775215 0.3558376 0.3926825 0.3951665 0.4223233 :EIG00046: 0.4223233 0.4390225 0.5192368 0.6255560 0.6255560 :EIG00051: 0.6770632 0.6781948 0.7128793 0.7233237 0.8581636 :EIG00056: 0.8863275 0.9141536 0.9264734 0.9314698 0.9534586 :EIG00061: 0.9534586 0.9553451 0.9752269 0.9752269 1.0668438 :EIG00066: 1.0668438 1.0899710 1.1744016 1.2648458 1.2648458 :EIG00071: 1.2708272 1.3248233 1.4001525 1.4472699 1.4522659 :EIG00076: 1.4522659 1.4640672 1.4640672 1.5429934 1.6150123 :EIG00081: 1.6231886 1.7366664 1.7366664 1.7552194 1.8074380 :EIG00086: 1.8136949 1.8136949 1.8222970 1.8752830 1.9959613 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240852 2.00000000 :BAN00039: 39 0.215570 0.297545 2.00000000 :BAN00040: 40 0.234450 0.297545 2.00000000 :BAN00041: 41 0.267147 0.324546 2.00000000 :BAN00042: 42 0.298315 0.357519 2.00000000 :BAN00043: 43 0.304938 0.395165 2.00000000 :BAN00044: 44 0.304938 0.399524 2.00000000 :BAN00045: 45 0.357465 0.422501 1.93178885 :BAN00046: 46 0.358672 0.422501 1.90221781 :BAN00047: 47 0.379189 0.521353 0.08622656 :BAN00048: 48 0.379189 0.534152 0.07976678 :BAN00049: 49 0.464548 0.625556 0.00000000 :BAN00050: 50 0.464548 0.625556 0.00000000 :BAN00051: 51 0.662015 0.781352 0.00000000 :BAN00052: 52 0.678195 0.807574 0.00000000 :BAN00053: 53 0.712879 0.835218 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1882 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1140 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824334 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747605 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808260 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616344 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155606893 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378809604 Ry :2S 001: 2S -59.303366167 Ry :2PP001: 2P* -51.005553178 Ry :2P 001: 2P -50.088132507 Ry :3S 001: 3S -5.971995364 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.166 0.000 0.000 -604.166 :1S 002: 1S -860.201229595 Ry :2S 002: 2S -108.334318940 Ry :2PP002: 2P* -96.690777306 Ry :2P 002: 2P -94.003505354 Ry :3S 002: 3S -13.091648181 Ry :3PP002: 3P* -9.180619197 Ry :3P 002: 3P -8.811579774 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.964 0.000 0.000 143.964 :1S 003: 1S -1169.979366144 Ry :2S 003: 2S -157.590173686 Ry :2PP003: 2P* -143.328411108 Ry :2P 003: 2P -138.300403565 Ry :3S 003: 3S -23.588871000 Ry :3PP003: 3P* -18.410092638 Ry :3P 003: 3P -17.639324511 Ry :3DD003: 3D* -8.552497613 Ry :3D 003: 3D -8.418001766 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733439596 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948493 0.000000 14883.122384 14889.070878 :RTO002: 2 38.929079 0.000000 34991.547640 35030.476719 :RTO003: 3 135.808673 0.000000 59854.015055 59989.823728 :RTO004: 4 23.399057 0.000000 439.210901 462.609958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179734 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380399 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176799 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379600 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002752 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000639 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000225 :DIS : CHARGE DISTANCE ( 0.0008139 for atom 1 spin 1) 0.0002939 :BIG check (qbig,qrms,qtot) 0.271D-03 0.305D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15040 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002885 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9850 Expected 0.0124 Next 0.0134 All 0.9977 :INFO : Bounds 0.896D-01 0.200D+00 0.748D+01 0.896D-01 :DIRM : MEMORY 8/8 RESCALE 3.975 RED 0.985 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.896D-01 0.134D-01 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.146D-03 ANGLE= 90.3 DEGREES :DIRB : |BROYD|= 0.324D-04 |PRATT|= 0.109D-02 ANGLE= 96.0 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176791 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379599 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.267 0.000 0.000 175.267 partial forces :FOR003: 3.ATOM 1.707 0.000 0.000 1.707 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.267 partial forces :FCA003: 3.ATOM 0.000 0.000 1.707 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.267000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.707000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE940:940. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.75633 *10**21 V / m**2 V20 TOT/SRF= 0.65500 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37816 0.00000 0.00000 -0.37816 0.00000 0.00000 0.00000 -0.37816 0.00000 0.00000 -0.37816 0.00000 0.00000 0.00000 0.75633 0.00000 0.00000 0.75633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78686 *10**21 V / m**2 V20 TOT/SRF= -2.41349 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39343 0.00000 0.00000 1.39343 0.00000 0.00000 0.00000 1.39343 0.00000 0.00000 1.39343 0.00000 0.00000 0.00000 -2.78686 0.00000 0.00000 -2.78686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83439 *10**21 V / m**2 V20 TOT/SRF= -1.58863 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91720 0.00000 0.00000 0.91720 0.00000 0.00000 0.00000 0.91720 0.00000 0.00000 0.91720 0.00000 0.00000 0.00000 -1.83439 0.00000 0.00000 -1.83439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68041 *10**21 V / m**2 V20 TOT/SRF= 1.45528 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84020 0.00000 0.00000 -0.84020 0.00000 0.00000 0.00000 -0.84020 0.00000 0.00000 -0.84020 0.00000 0.00000 0.00000 1.68041 0.00000 0.00000 1.68041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.447 0.000 0.000 779.447 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.257 0.000 0.000 -142.257 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638267E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638267E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :DEN : DENSITY INTEGRALS = -11403.544976 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45156 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835240 -3.4835240 -3.4788157 -3.4788157 -3.4732648 :EIG00006: -3.4722495 -2.0987833 -2.0987166 -2.0978646 -2.0978361 :EIG00011: -2.0977388 -2.0977388 -2.0976850 -2.0976850 -2.0964862 :EIG00016: -2.0964787 -2.0872644 -2.0826643 -1.3188207 -1.2844331 :EIG00021: -0.7669333 -0.7669333 -0.7627065 -0.7591915 -0.7591915 :EIG00026: -0.7488876 -0.4059351 -0.3169163 0.0156382 0.0182763 :EIG00031: 0.0182763 0.0391303 0.1086583 0.1086583 0.1356134 :EIG00036: 0.1763101 0.2073936 0.2073936 0.2525932 0.2775218 :EIG00041: 0.2775218 0.3558380 0.3926828 0.3951665 0.4223236 :EIG00046: 0.4223236 0.4390225 0.5192369 0.6255562 0.6255562 :EIG00051: 0.6770634 0.6781950 0.7128796 0.7233238 0.8581636 :EIG00056: 0.8863275 0.9141536 0.9264735 0.9314701 0.9534587 :EIG00061: 0.9534587 0.9553451 0.9752270 0.9752270 1.0668438 :EIG00066: 1.0668438 1.0899712 1.1744016 1.2648459 1.2648459 :EIG00071: 1.2708273 1.3248234 1.4001527 1.4472702 1.4522661 :EIG00076: 1.4522661 1.4640672 1.4640672 1.5429936 1.6150125 :EIG00081: 1.6231887 1.7366666 1.7366666 1.7552194 1.8074382 :EIG00086: 1.8136950 1.8136950 1.8222972 1.8752833 1.9959614 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240852 2.00000000 :BAN00039: 39 0.215571 0.297545 2.00000000 :BAN00040: 40 0.234450 0.297545 2.00000000 :BAN00041: 41 0.267147 0.324546 2.00000000 :BAN00042: 42 0.298315 0.357519 2.00000000 :BAN00043: 43 0.304939 0.395165 2.00000000 :BAN00044: 44 0.304939 0.399524 2.00000000 :BAN00045: 45 0.357465 0.422502 1.93179287 :BAN00046: 46 0.358672 0.422502 1.90222310 :BAN00047: 47 0.379189 0.521353 0.08623053 :BAN00048: 48 0.379189 0.534152 0.07977015 :BAN00049: 49 0.464548 0.625556 0.00000000 :BAN00050: 50 0.464548 0.625556 0.00000000 :BAN00051: 51 0.662015 0.781353 0.00000000 :BAN00052: 52 0.678195 0.807574 0.00000000 :BAN00053: 53 0.712880 0.835218 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1882 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1140 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824440 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818783 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747630 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808263 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496697 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616340 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999998 :SUM : SUM OF EIGENVALUES = -100.155607449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378813265 Ry :2S 001: 2S -59.303367784 Ry :2PP001: 2P* -51.005555065 Ry :2P 001: 2P -50.088134370 Ry :3S 001: 3S -5.971995337 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.176 0.000 0.000 -604.176 :1S 002: 1S -860.201230434 Ry :2S 002: 2S -108.334319567 Ry :2PP002: 2P* -96.690777971 Ry :2P 002: 2P -94.003506013 Ry :3S 002: 3S -13.091648386 Ry :3PP002: 3P* -9.180619400 Ry :3P 002: 3P -8.811579971 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.965 0.000 0.000 143.965 :1S 003: 1S -1169.979365398 Ry :2S 003: 2S -157.590173064 Ry :2PP003: 2P* -143.328410462 Ry :2P 003: 2P -138.300402923 Ry :3S 003: 3S -23.588870657 Ry :3PP003: 3P* -18.410092291 Ry :3P 003: 3P -17.639324170 Ry :3DD003: 3D* -8.552497259 Ry :3D 003: 3D -8.418001415 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733440743 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948491 0.000000 14883.122546 14889.071036 :RTO002: 2 38.929081 0.000000 34991.547706 35030.476788 :RTO003: 3 135.808669 0.000000 59854.015066 59989.823735 :RTO004: 4 23.399060 0.000000 439.210902 462.609962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868839 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380399 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176791 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379599 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000640 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0008122 for atom 1 spin 1) 0.0002940 :BIG check (qbig,qrms,qtot) 0.271D-03 0.304D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002883 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9993 Expected 0.0134 Next 0.0123 All 0.9990 :INFO : Bounds 0.897D-01 0.200D+00 0.810D+01 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 4.116 RED 0.999 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.897D-01 0.123D-01 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.152D-03 ANGLE= 87.9 DEGREES :DIRB : |BROYD|= 0.245D-04 |PRATT|= 0.109D-02 ANGLE= 82.2 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176791 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379595 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.271 0.000 0.000 175.271 partial forces :FOR003: 3.ATOM 1.708 0.000 0.000 1.708 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.271 partial forces :FCA003: 3.ATOM 0.000 0.000 1.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.271000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE941:941. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.75639 *10**21 V / m**2 V20 TOT/SRF= 0.65506 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37820 0.00000 0.00000 -0.37820 0.00000 0.00000 0.00000 -0.37820 0.00000 0.00000 -0.37820 0.00000 0.00000 0.00000 0.75639 0.00000 0.00000 0.75639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78684 *10**21 V / m**2 V20 TOT/SRF= -2.41347 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39342 0.00000 0.00000 1.39342 0.00000 0.00000 0.00000 1.39342 0.00000 0.00000 1.39342 0.00000 0.00000 0.00000 -2.78684 0.00000 0.00000 -2.78684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83448 *10**21 V / m**2 V20 TOT/SRF= -1.58870 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91724 0.00000 0.00000 0.91724 0.00000 0.00000 0.00000 0.91724 0.00000 0.00000 0.91724 0.00000 0.00000 0.00000 -1.83448 0.00000 0.00000 -1.83448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68042 *10**21 V / m**2 V20 TOT/SRF= 1.45528 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 1.68042 0.00000 0.00000 1.68042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.469 0.000 0.000 779.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.269 0.000 0.000 -142.269 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041070E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041070E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439083E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638278E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638278E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171066E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171066E-01 :DEN : DENSITY INTEGRALS = -11403.545015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45156 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835240 -3.4835240 -3.4788157 -3.4788157 -3.4732652 :EIG00006: -3.4722499 -2.0987831 -2.0987164 -2.0978644 -2.0978358 :EIG00011: -2.0977386 -2.0977386 -2.0976848 -2.0976848 -2.0964860 :EIG00016: -2.0964784 -2.0872644 -2.0826645 -1.3188187 -1.2844310 :EIG00021: -0.7669333 -0.7669333 -0.7627066 -0.7591916 -0.7591916 :EIG00026: -0.7488876 -0.4059353 -0.3169165 0.0156398 0.0182780 :EIG00031: 0.0182780 0.0391321 0.1086603 0.1086603 0.1356132 :EIG00036: 0.1763101 0.2073933 0.2073933 0.2525931 0.2775216 :EIG00041: 0.2775216 0.3558377 0.3926826 0.3951665 0.4223233 :EIG00046: 0.4223233 0.4390225 0.5192370 0.6255560 0.6255560 :EIG00051: 0.6770634 0.6781950 0.7128796 0.7233236 0.8581636 :EIG00056: 0.8863277 0.9141539 0.9264736 0.9314700 0.9534586 :EIG00061: 0.9534586 0.9553454 0.9752269 0.9752269 1.0668440 :EIG00066: 1.0668440 1.0899713 1.1744018 1.2648460 1.2648460 :EIG00071: 1.2708273 1.3248235 1.4001526 1.4472700 1.4522660 :EIG00076: 1.4522660 1.4640676 1.4640676 1.5429933 1.6150125 :EIG00081: 1.6231888 1.7366666 1.7366666 1.7552198 1.8074382 :EIG00086: 1.8136950 1.8136950 1.8222972 1.8752831 1.9959615 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240852 2.00000000 :BAN00039: 39 0.215570 0.297545 2.00000000 :BAN00040: 40 0.234450 0.297545 2.00000000 :BAN00041: 41 0.267147 0.324546 2.00000000 :BAN00042: 42 0.298315 0.357519 2.00000000 :BAN00043: 43 0.304939 0.395165 2.00000000 :BAN00044: 44 0.304939 0.399524 2.00000000 :BAN00045: 45 0.357465 0.422501 1.93178897 :BAN00046: 46 0.358672 0.422501 1.90221789 :BAN00047: 47 0.379189 0.521353 0.08622644 :BAN00048: 48 0.379189 0.534152 0.07976669 :BAN00049: 49 0.464548 0.625556 0.00000000 :BAN00050: 50 0.464548 0.625556 0.00000000 :BAN00051: 51 0.662015 0.781352 0.00000000 :BAN00052: 52 0.678195 0.807574 0.00000000 :BAN00053: 53 0.712880 0.835218 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1882 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1140 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824309 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747613 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808269 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616355 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155583846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378812681 Ry :2S 001: 2S -59.303367604 Ry :2PP001: 2P* -51.005554829 Ry :2P 001: 2P -50.088134139 Ry :3S 001: 3S -5.971995483 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.190 0.000 0.000 -604.190 :1S 002: 1S -860.201229697 Ry :2S 002: 2S -108.334318918 Ry :2PP002: 2P* -96.690777303 Ry :2P 002: 2P -94.003505347 Ry :3S 002: 3S -13.091648124 Ry :3PP002: 3P* -9.180619145 Ry :3P 002: 3P -8.811579725 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.972 0.000 0.000 143.972 :1S 003: 1S -1169.979366137 Ry :2S 003: 2S -157.590173693 Ry :2PP003: 2P* -143.328411113 Ry :2P 003: 2P -138.300403570 Ry :3S 003: 3S -23.588871024 Ry :3PP003: 3P* -18.410092661 Ry :3P 003: 3P -17.639324535 Ry :3DD003: 3D* -8.552497636 Ry :3D 003: 3D -8.418001790 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436818 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948491 0.000000 14883.122549 14889.071041 :RTO002: 2 38.929083 0.000000 34991.547697 35030.476780 :RTO003: 3 135.808678 0.000000 59854.015081 59989.823759 :RTO004: 4 23.399051 0.000000 439.210900 462.609951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179735 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380404 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176791 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002764 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000647 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000203 :DIS : CHARGE DISTANCE ( 0.0008136 for atom 1 spin 1) 0.0002937 :BIG check (qbig,qrms,qtot) 0.271D-03 0.305D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15042 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002884 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 1.0004 Expected 0.0123 Next 0.0132 All 1.0005 :INFO : Bounds 0.897D-01 0.200D+00 0.756D+01 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 4.275 RED 1.000 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.897D-01 0.132D-01 :DIRP : |BROYD|= 0.588D-05 |PRATT|= 0.158D-03 ANGLE= 84.3 DEGREES :DIRB : |BROYD|= 0.134D-04 |PRATT|= 0.110D-02 ANGLE= 101.6 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379595 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.279 0.000 0.000 175.279 partial forces :FOR003: 3.ATOM 1.703 0.000 0.000 1.703 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.279 partial forces :FCA003: 3.ATOM 0.000 0.000 1.703 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.279000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.703000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE942:942. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.75631 *10**21 V / m**2 V20 TOT/SRF= 0.65499 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37816 0.00000 0.00000 -0.37816 0.00000 0.00000 0.00000 -0.37816 0.00000 0.00000 -0.37816 0.00000 0.00000 0.00000 0.75631 0.00000 0.00000 0.75631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78687 *10**21 V / m**2 V20 TOT/SRF= -2.41350 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39343 0.00000 0.00000 1.39343 0.00000 0.00000 0.00000 1.39343 0.00000 0.00000 1.39343 0.00000 0.00000 0.00000 -2.78687 0.00000 0.00000 -2.78687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83449 *10**21 V / m**2 V20 TOT/SRF= -1.58872 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91725 0.00000 0.00000 0.91725 0.00000 0.00000 0.00000 0.91725 0.00000 0.00000 0.91725 0.00000 0.00000 0.00000 -1.83449 0.00000 0.00000 -1.83449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68042 *10**21 V / m**2 V20 TOT/SRF= 1.45529 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 1.68042 0.00000 0.00000 1.68042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.477 0.000 0.000 779.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.264 0.000 0.000 -142.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041031E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439083E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638277E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171066E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171066E-01 :DEN : DENSITY INTEGRALS = -11403.545025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45156 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835239 -3.4835239 -3.4788156 -3.4788156 -3.4732651 :EIG00006: -3.4722498 -2.0987827 -2.0987161 -2.0978640 -2.0978355 :EIG00011: -2.0977382 -2.0977382 -2.0976844 -2.0976844 -2.0964856 :EIG00016: -2.0964781 -2.0872646 -2.0826646 -1.3188193 -1.2844317 :EIG00021: -0.7669335 -0.7669335 -0.7627068 -0.7591917 -0.7591917 :EIG00026: -0.7488878 -0.4059352 -0.3169164 0.0156393 0.0182775 :EIG00031: 0.0182775 0.0391315 0.1086597 0.1086597 0.1356134 :EIG00036: 0.1763102 0.2073934 0.2073934 0.2525932 0.2775217 :EIG00041: 0.2775217 0.3558378 0.3926827 0.3951666 0.4223234 :EIG00046: 0.4223234 0.4390226 0.5192370 0.6255561 0.6255561 :EIG00051: 0.6770633 0.6781950 0.7128796 0.7233237 0.8581636 :EIG00056: 0.8863275 0.9141538 0.9264735 0.9314700 0.9534586 :EIG00061: 0.9534586 0.9553452 0.9752269 0.9752269 1.0668439 :EIG00066: 1.0668439 1.0899712 1.1744017 1.2648460 1.2648460 :EIG00071: 1.2708274 1.3248234 1.4001527 1.4472701 1.4522660 :EIG00076: 1.4522660 1.4640675 1.4640675 1.5429934 1.6150125 :EIG00081: 1.6231888 1.7366665 1.7366665 1.7552196 1.8074382 :EIG00086: 1.8136950 1.8136950 1.8222971 1.8752831 1.9959614 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240852 2.00000000 :BAN00039: 39 0.215571 0.297545 2.00000000 :BAN00040: 40 0.234450 0.297545 2.00000000 :BAN00041: 41 0.267147 0.324546 2.00000000 :BAN00042: 42 0.298315 0.357519 2.00000000 :BAN00043: 43 0.304939 0.395165 2.00000000 :BAN00044: 44 0.304939 0.399524 2.00000000 :BAN00045: 45 0.357465 0.422502 1.93179377 :BAN00046: 46 0.358672 0.422502 1.90222419 :BAN00047: 47 0.379189 0.521353 0.08623113 :BAN00048: 48 0.379189 0.534152 0.07977042 :BAN00049: 49 0.464548 0.625556 0.00000000 :BAN00050: 50 0.464548 0.625556 0.00000000 :BAN00051: 51 0.662015 0.781352 0.00000000 :BAN00052: 52 0.678195 0.807574 0.00000000 :BAN00053: 53 0.712880 0.835218 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1882 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1140 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824304 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747612 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808270 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616351 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999985 :SUM : SUM OF EIGENVALUES = -100.155586675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378811993 Ry :2S 001: 2S -59.303367341 Ry :2PP001: 2P* -51.005554512 Ry :2P 001: 2P -50.088133827 Ry :3S 001: 3S -5.971995386 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.195 0.000 0.000 -604.195 :1S 002: 1S -860.201228909 Ry :2S 002: 2S -108.334318208 Ry :2PP002: 2P* -96.690776576 Ry :2P 002: 2P -94.003504623 Ry :3S 002: 3S -13.091647730 Ry :3PP002: 3P* -9.180618755 Ry :3P 002: 3P -8.811579342 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.968 0.000 0.000 143.968 :1S 003: 1S -1169.979366450 Ry :2S 003: 2S -157.590173975 Ry :2PP003: 2P* -143.328411401 Ry :2P 003: 2P -138.300403857 Ry :3S 003: 3S -23.588871235 Ry :3PP003: 3P* -18.410092873 Ry :3P 003: 3P -17.639324745 Ry :3DD003: 3D* -8.552497849 Ry :3D 003: 3D -8.418002003 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733437933 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948490 0.000000 14883.122524 14889.071014 :RTO002: 2 38.929082 0.000000 34991.547679 35030.476760 :RTO003: 3 135.808678 0.000000 59854.015081 59989.823759 :RTO004: 4 23.399054 0.000000 439.210900 462.609954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179733 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380403 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000646 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0008159 for atom 1 spin 1) 0.0002946 :BIG check (qbig,qrms,qtot) 0.272D-03 0.306D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15042 DISTAN 0.0001064 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002889 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 1.0013 Expected 0.0132 Next 0.0117 All 1.0016 :INFO : Bounds 0.895D-01 0.200D+00 0.852D+01 0.895D-01 :DIRM : MEMORY 8/8 RESCALE 4.443 RED 1.001 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.895D-01 0.117D-01 :DIRP : |BROYD|= 0.388D-04 |PRATT|= 0.164D-03 ANGLE= 96.0 DEGREES :DIRB : |BROYD|= 0.708D-04 |PRATT|= 0.110D-02 ANGLE= 96.9 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893649 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530077 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176803 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379600 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.282 0.000 0.000 175.282 partial forces :FOR003: 3.ATOM 1.704 0.000 0.000 1.704 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.282 partial forces :FCA003: 3.ATOM 0.000 0.000 1.704 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.282000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.704000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE943:943. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.75564 *10**21 V / m**2 V20 TOT/SRF= 0.65440 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37782 0.00000 0.00000 -0.37782 0.00000 0.00000 0.00000 -0.37782 0.00000 0.00000 -0.37782 0.00000 0.00000 0.00000 0.75564 0.00000 0.00000 0.75564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78711 *10**21 V / m**2 V20 TOT/SRF= -2.41371 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39356 0.00000 0.00000 1.39356 0.00000 0.00000 0.00000 1.39356 0.00000 0.00000 1.39356 0.00000 0.00000 0.00000 -2.78711 0.00000 0.00000 -2.78711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83442 *10**21 V / m**2 V20 TOT/SRF= -1.58866 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91721 0.00000 0.00000 0.91721 0.00000 0.00000 0.00000 0.91721 0.00000 0.00000 0.91721 0.00000 0.00000 0.00000 -1.83442 0.00000 0.00000 -1.83442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68044 *10**21 V / m**2 V20 TOT/SRF= 1.45530 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 1.68044 0.00000 0.00000 1.68044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.414 0.000 0.000 779.414 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.276 0.000 0.000 -142.276 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638276E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638276E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171070E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171070E-01 :DEN : DENSITY INTEGRALS = -11403.545084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45155 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835222 -3.4835222 -3.4788139 -3.4788139 -3.4732643 :EIG00006: -3.4722490 -2.0987838 -2.0987172 -2.0978651 -2.0978366 :EIG00011: -2.0977393 -2.0977393 -2.0976854 -2.0976854 -2.0964866 :EIG00016: -2.0964790 -2.0872646 -2.0826646 -1.3188187 -1.2844310 :EIG00021: -0.7669335 -0.7669335 -0.7627067 -0.7591918 -0.7591918 :EIG00026: -0.7488877 -0.4059356 -0.3169168 0.0156398 0.0182780 :EIG00031: 0.0182780 0.0391321 0.1086603 0.1086603 0.1356132 :EIG00036: 0.1763106 0.2073936 0.2073936 0.2525943 0.2775216 :EIG00041: 0.2775216 0.3558381 0.3926828 0.3951680 0.4223239 :EIG00046: 0.4223239 0.4390240 0.5192369 0.6255562 0.6255562 :EIG00051: 0.6770632 0.6781947 0.7128792 0.7233242 0.8581635 :EIG00056: 0.8863274 0.9141535 0.9264732 0.9314698 0.9534585 :EIG00061: 0.9534585 0.9553452 0.9752267 0.9752267 1.0668438 :EIG00066: 1.0668438 1.0899709 1.1744017 1.2648457 1.2648457 :EIG00071: 1.2708271 1.3248232 1.4001526 1.4472696 1.4522659 :EIG00076: 1.4522659 1.4640673 1.4640673 1.5429933 1.6150122 :EIG00081: 1.6231886 1.7366662 1.7366662 1.7552198 1.8074379 :EIG00086: 1.8136948 1.8136948 1.8222968 1.8752827 1.9959612 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240852 2.00000000 :BAN00039: 39 0.215571 0.297545 2.00000000 :BAN00040: 40 0.234451 0.297545 2.00000000 :BAN00041: 41 0.267147 0.324547 2.00000000 :BAN00042: 42 0.298316 0.357519 2.00000000 :BAN00043: 43 0.304939 0.395166 2.00000000 :BAN00044: 44 0.304939 0.399524 2.00000000 :BAN00045: 45 0.357466 0.422502 1.93178847 :BAN00046: 46 0.358672 0.422502 1.90221774 :BAN00047: 47 0.379190 0.521353 0.08622673 :BAN00048: 48 0.379190 0.534152 0.07976706 :BAN00049: 49 0.464549 0.625556 0.00000000 :BAN00050: 50 0.464549 0.625556 0.00000000 :BAN00051: 51 0.662015 0.781352 0.00000000 :BAN00052: 52 0.678195 0.807574 0.00000000 :BAN00053: 53 0.712879 0.835218 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1882 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1140 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824076 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747655 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808269 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616354 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155571606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378806869 Ry :2S 001: 2S -59.303363670 Ry :2PP001: 2P* -51.005550635 Ry :2P 001: 2P -50.088129969 Ry :3S 001: 3S -5.971993886 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.153 0.000 0.000 -604.153 :1S 002: 1S -860.201230411 Ry :2S 002: 2S -108.334319760 Ry :2PP002: 2P* -96.690778128 Ry :2P 002: 2P -94.003506175 Ry :3S 002: 3S -13.091648844 Ry :3PP002: 3P* -9.180619854 Ry :3P 002: 3P -8.811580426 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.980 0.000 0.000 143.980 :1S 003: 1S -1169.979366365 Ry :2S 003: 2S -157.590173895 Ry :2PP003: 2P* -143.328411319 Ry :2P 003: 2P -138.300403776 Ry :3S 003: 3S -23.588871186 Ry :3PP003: 3P* -18.410092824 Ry :3P 003: 3P -17.639324697 Ry :3DD003: 3D* -8.552497799 Ry :3D 003: 3D -8.418001952 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436287 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948493 0.000000 14883.122320 14889.070812 :RTO002: 2 38.929083 0.000000 34991.547622 35030.476705 :RTO003: 3 135.808680 0.000000 59854.015048 59989.823728 :RTO004: 4 23.399049 0.000000 439.210898 462.609948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179764 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380408 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893649 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530077 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176803 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379600 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000646 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0008237 for atom 1 spin 1) 0.0002963 :BIG check (qbig,qrms,qtot) 0.275D-03 0.308D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15039 DISTAN 0.0001068 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002904 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 1.0043 Expected 0.0117 Next 0.0108 All 1.0054 :INFO : Bounds 0.891D-01 0.200D+00 0.927D+01 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 4.586 RED 1.004 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.891D-01 0.108D-01 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.169D-03 ANGLE= 81.8 DEGREES :DIRB : |BROYD|= 0.332D-04 |PRATT|= 0.110D-02 ANGLE= 65.5 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379600 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.261 0.000 0.000 175.261 partial forces :FOR003: 3.ATOM 1.704 0.000 0.000 1.704 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.261 partial forces :FCA003: 3.ATOM 0.000 0.000 1.704 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.261000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.704000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE944:944. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.75546 *10**21 V / m**2 V20 TOT/SRF= 0.65425 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37773 0.00000 0.00000 -0.37773 0.00000 0.00000 0.00000 -0.37773 0.00000 0.00000 -0.37773 0.00000 0.00000 0.00000 0.75546 0.00000 0.00000 0.75546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78713 *10**21 V / m**2 V20 TOT/SRF= -2.41372 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39356 0.00000 0.00000 1.39356 0.00000 0.00000 0.00000 1.39356 0.00000 0.00000 1.39356 0.00000 0.00000 0.00000 -2.78713 0.00000 0.00000 -2.78713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83453 *10**21 V / m**2 V20 TOT/SRF= -1.58875 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91727 0.00000 0.00000 0.91727 0.00000 0.00000 0.00000 0.91727 0.00000 0.00000 0.91727 0.00000 0.00000 0.00000 -1.83453 0.00000 0.00000 -1.83453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68046 *10**21 V / m**2 V20 TOT/SRF= 1.45532 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68046 0.00000 0.00000 1.68046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.411 0.000 0.000 779.411 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.259 0.000 0.000 -142.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439041E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638282E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638282E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171071E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171071E-01 :DEN : DENSITY INTEGRALS = -11403.545083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45155 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835226 -3.4835226 -3.4788142 -3.4788142 -3.4732645 :EIG00006: -3.4722492 -2.0987836 -2.0987169 -2.0978649 -2.0978364 :EIG00011: -2.0977390 -2.0977390 -2.0976851 -2.0976851 -2.0964863 :EIG00016: -2.0964787 -2.0872646 -2.0826646 -1.3188189 -1.2844312 :EIG00021: -0.7669336 -0.7669336 -0.7627067 -0.7591918 -0.7591918 :EIG00026: -0.7488877 -0.4059353 -0.3169166 0.0156396 0.0182778 :EIG00031: 0.0182778 0.0391318 0.1086601 0.1086601 0.1356133 :EIG00036: 0.1763106 0.2073936 0.2073936 0.2525941 0.2775217 :EIG00041: 0.2775217 0.3558380 0.3926828 0.3951677 0.4223238 :EIG00046: 0.4223238 0.4390238 0.5192369 0.6255561 0.6255561 :EIG00051: 0.6770632 0.6781947 0.7128792 0.7233241 0.8581635 :EIG00056: 0.8863273 0.9141535 0.9264732 0.9314698 0.9534586 :EIG00061: 0.9534586 0.9553452 0.9752268 0.9752268 1.0668438 :EIG00066: 1.0668438 1.0899709 1.1744017 1.2648458 1.2648458 :EIG00071: 1.2708272 1.3248231 1.4001527 1.4472697 1.4522659 :EIG00076: 1.4522659 1.4640673 1.4640673 1.5429935 1.6150122 :EIG00081: 1.6231886 1.7366663 1.7366663 1.7552198 1.8074379 :EIG00086: 1.8136948 1.8136948 1.8222969 1.8752827 1.9959611 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240852 2.00000000 :BAN00039: 39 0.215571 0.297545 2.00000000 :BAN00040: 40 0.234451 0.297545 2.00000000 :BAN00041: 41 0.267147 0.324547 2.00000000 :BAN00042: 42 0.298316 0.357519 2.00000000 :BAN00043: 43 0.304939 0.395166 2.00000000 :BAN00044: 44 0.304939 0.399524 2.00000000 :BAN00045: 45 0.357465 0.422502 1.93178855 :BAN00046: 46 0.358672 0.422502 1.90221771 :BAN00047: 47 0.379190 0.521353 0.08622677 :BAN00048: 48 0.379190 0.534152 0.07976697 :BAN00049: 49 0.464549 0.625556 0.00000000 :BAN00050: 50 0.464549 0.625556 0.00000000 :BAN00051: 51 0.662015 0.781352 0.00000000 :BAN00052: 52 0.678195 0.807574 0.00000000 :BAN00053: 53 0.712879 0.835218 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1882 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1140 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824114 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747620 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808276 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616353 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155574463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378805968 Ry :2S 001: 2S -59.303363692 Ry :2PP001: 2P* -51.005550540 Ry :2P 001: 2P -50.088129883 Ry :3S 001: 3S -5.971994230 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.152 0.000 0.000 -604.152 :1S 002: 1S -860.201230299 Ry :2S 002: 2S -108.334319608 Ry :2PP002: 2P* -96.690777986 Ry :2P 002: 2P -94.003506031 Ry :3S 002: 3S -13.091648568 Ry :3PP002: 3P* -9.180619579 Ry :3P 002: 3P -8.811580150 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.965 0.000 0.000 143.965 :1S 003: 1S -1169.979366632 Ry :2S 003: 2S -157.590174116 Ry :2PP003: 2P* -143.328411551 Ry :2P 003: 2P -138.300404006 Ry :3S 003: 3S -23.588871275 Ry :3PP003: 3P* -18.410092915 Ry :3P 003: 3P -17.639324785 Ry :3DD003: 3D* -8.552497896 Ry :3D 003: 3D -8.418002048 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436606 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948492 0.000000 14883.122306 14889.070798 :RTO002: 2 38.929082 0.000000 34991.547622 35030.476704 :RTO003: 3 135.808680 0.000000 59854.015056 59989.823736 :RTO004: 4 23.399050 0.000000 439.210899 462.609948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868943 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179756 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380407 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379600 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000645 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000198 :DIS : CHARGE DISTANCE ( 0.0008204 for atom 1 spin 1) 0.0002953 :BIG check (qbig,qrms,qtot) 0.273D-03 0.307D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15040 DISTAN 0.0001066 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002896 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 0.9977 Expected 0.0108 Next 0.0074 All 0.9973 :INFO : Bounds 0.893D-01 0.200D+00 0.135D+02 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 4.754 RED 0.998 PRED 0.011 NEXT 0.007 :INFO : DMIXM and Projections 0.893D-01 0.740D-02 :DIRP : |BROYD|= 0.279D-04 |PRATT|= 0.175D-03 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.110D-02 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530051 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379608 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.259 0.000 0.000 175.259 partial forces :FOR003: 3.ATOM 1.706 0.000 0.000 1.706 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.259 partial forces :FCA003: 3.ATOM 0.000 0.000 1.706 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.259000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.706000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE945:945. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.75554 *10**21 V / m**2 V20 TOT/SRF= 0.65432 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37777 0.00000 0.00000 -0.37777 0.00000 0.00000 0.00000 -0.37777 0.00000 0.00000 -0.37777 0.00000 0.00000 0.00000 0.75554 0.00000 0.00000 0.75554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78699 *10**21 V / m**2 V20 TOT/SRF= -2.41360 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39350 0.00000 0.00000 1.39350 0.00000 0.00000 0.00000 1.39350 0.00000 0.00000 1.39350 0.00000 0.00000 0.00000 -2.78699 0.00000 0.00000 -2.78699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83466 *10**21 V / m**2 V20 TOT/SRF= -1.58886 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91733 0.00000 0.00000 0.91733 0.00000 0.00000 0.00000 0.91733 0.00000 0.00000 0.91733 0.00000 0.00000 0.00000 -1.83466 0.00000 0.00000 -1.83466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68045 *10**21 V / m**2 V20 TOT/SRF= 1.45531 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 1.68045 0.00000 0.00000 1.68045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.340 0.000 0.000 779.340 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.224 0.000 0.000 -142.224 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041136E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041136E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438933E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438933E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638286E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638286E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171071E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171071E-01 :DEN : DENSITY INTEGRALS = -11403.545010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21476 -0.45156 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835248 -3.4835248 -3.4788165 -3.4788165 -3.4732661 :EIG00006: -3.4722508 -2.0987835 -2.0987169 -2.0978649 -2.0978363 :EIG00011: -2.0977389 -2.0977389 -2.0976851 -2.0976851 -2.0964862 :EIG00016: -2.0964787 -2.0872641 -2.0826641 -1.3188187 -1.2844311 :EIG00021: -0.7669332 -0.7669332 -0.7627062 -0.7591914 -0.7591914 :EIG00026: -0.7488872 -0.4059348 -0.3169161 0.0156397 0.0182780 :EIG00031: 0.0182780 0.0391320 0.1086602 0.1086602 0.1356131 :EIG00036: 0.1763100 0.2073930 0.2073930 0.2525926 0.2775215 :EIG00041: 0.2775215 0.3558369 0.3926818 0.3951656 0.4223228 :EIG00046: 0.4223228 0.4390218 0.5192368 0.6255557 0.6255557 :EIG00051: 0.6770631 0.6781949 0.7128795 0.7233236 0.8581636 :EIG00056: 0.8863275 0.9141536 0.9264734 0.9314696 0.9534587 :EIG00061: 0.9534587 0.9553453 0.9752271 0.9752271 1.0668440 :EIG00066: 1.0668440 1.0899710 1.1744017 1.2648458 1.2648458 :EIG00071: 1.2708272 1.3248232 1.4001526 1.4472701 1.4522658 :EIG00076: 1.4522658 1.4640673 1.4640673 1.5429937 1.6150123 :EIG00081: 1.6231887 1.7366664 1.7366664 1.7552197 1.8074380 :EIG00086: 1.8136948 1.8136948 1.8222970 1.8752828 1.9959609 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240852 2.00000000 :BAN00039: 39 0.215570 0.297545 2.00000000 :BAN00040: 40 0.234450 0.297545 2.00000000 :BAN00041: 41 0.267147 0.324545 2.00000000 :BAN00042: 42 0.298315 0.357518 2.00000000 :BAN00043: 43 0.304938 0.395164 2.00000000 :BAN00044: 44 0.304938 0.399523 2.00000000 :BAN00045: 45 0.357464 0.422501 1.93178915 :BAN00046: 46 0.358671 0.422501 1.90221776 :BAN00047: 47 0.379188 0.521352 0.08622664 :BAN00048: 48 0.379188 0.534152 0.07976645 :BAN00049: 49 0.464548 0.625556 0.00000000 :BAN00050: 50 0.464548 0.625556 0.00000000 :BAN00051: 51 0.662015 0.781352 0.00000000 :BAN00052: 52 0.678195 0.807574 0.00000000 :BAN00053: 53 0.712879 0.835218 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1882 0.0270 2.1229 4.3116 0.0000 1.3025 1.2669 1.1739 2.4450 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1140 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.824273 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747554 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808282 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616361 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155606196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378809829 Ry :2S 001: 2S -59.303366849 Ry :2PP001: 2P* -51.005553800 Ry :2P 001: 2P -50.088133134 Ry :3S 001: 3S -5.971996351 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.113 0.000 0.000 -604.113 :1S 002: 1S -860.201231876 Ry :2S 002: 2S -108.334321004 Ry :2PP002: 2P* -96.690779438 Ry :2P 002: 2P -94.003507477 Ry :3S 002: 3S -13.091648607 Ry :3PP002: 3P* -9.180619601 Ry :3P 002: 3P -8.811580143 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.937 0.000 0.000 143.937 :1S 003: 1S -1169.979365404 Ry :2S 003: 2S -157.590172984 Ry :2PP003: 2P* -143.328410403 Ry :2P 003: 2P -138.300402860 Ry :3S 003: 3S -23.588870312 Ry :3PP003: 3P* -18.410091952 Ry :3P 003: 3P -17.639323826 Ry :3DD003: 3D* -8.552496935 Ry :3D 003: 3D -8.418001089 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733435814 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948497 0.000000 14883.122456 14889.070953 :RTO002: 2 38.929065 0.000000 34991.547711 35030.476776 :RTO003: 3 135.808664 0.000000 59854.015080 59989.823743 :RTO004: 4 23.399048 0.000000 439.210898 462.609946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380399 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530051 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379608 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008070 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000636 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000193 :DIS : CHARGE DISTANCE ( 0.0008070 for atom 1 spin 1) 0.0002896 :BIG check (qbig,qrms,qtot) 0.269D-03 0.302D-03 0.290D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001057 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002853 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.541D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.9886 Expected 0.0074 Next 0.4100 All 0.9852 :INFO : Bounds 0.906D-01 0.200D+00 0.244D+00 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 5.411 RED 0.989 PRED 0.007 NEXT 0.410 :INFO : DMIXM and Projections 0.906D-01 0.410D+00 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.200D-03 ANGLE= 69.6 DEGREES :DIRB : |BROYD|= 0.695D-02 |PRATT|= 0.110D-02 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893301 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178574 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380011 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.227 0.000 0.000 175.227 partial forces :FOR003: 3.ATOM 1.713 0.000 0.000 1.713 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.227 partial forces :FCA003: 3.ATOM 0.000 0.000 1.713 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.227000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.713000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE946:946. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.75825 *10**21 V / m**2 V20 TOT/SRF= 0.65667 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37913 0.00000 0.00000 -0.37913 0.00000 0.00000 0.00000 -0.37913 0.00000 0.00000 -0.37913 0.00000 0.00000 0.00000 0.75825 0.00000 0.00000 0.75825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19937E+00 :EFG002: EFG = -2.78220 *10**21 V / m**2 V20 TOT/SRF= -2.40946 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39110 0.00000 0.00000 1.39110 0.00000 0.00000 0.00000 1.39110 0.00000 0.00000 1.39110 0.00000 0.00000 0.00000 -2.78220 0.00000 0.00000 -2.78220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83963 *10**21 V / m**2 V20 TOT/SRF= -1.59317 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91982 0.00000 0.00000 0.91982 0.00000 0.00000 0.00000 0.91982 0.00000 0.00000 0.91982 0.00000 0.00000 0.00000 -1.83963 0.00000 0.00000 -1.83963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68000 *10**21 V / m**2 V20 TOT/SRF= 1.45492 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 1.68000 0.00000 0.00000 1.68000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.822 0.000 0.000 776.822 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.947 0.000 0.000 -140.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432763E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638384E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638384E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171115E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171115E-01 :DEN : DENSITY INTEGRALS = -11403.542545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45168 -0.76320 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836773 -3.4836773 -3.4789694 -3.4789694 -3.4733949 :EIG00006: -3.4723797 -2.0987690 -2.0987023 -2.0978501 -2.0978216 :EIG00011: -2.0977227 -2.0977227 -2.0976688 -2.0976688 -2.0964689 :EIG00016: -2.0964613 -2.0872218 -2.0826217 -1.3187792 -1.2843914 :EIG00021: -0.7668964 -0.7668964 -0.7626652 -0.7591543 -0.7591543 :EIG00026: -0.7488466 -0.4059333 -0.3169047 0.0156708 0.0183159 :EIG00031: 0.0183159 0.0391699 0.1086989 0.1086989 0.1355835 :EIG00036: 0.1762480 0.2073244 0.2073244 0.2524740 0.2774777 :EIG00041: 0.2774777 0.3557382 0.3926059 0.3950178 0.4222350 :EIG00046: 0.4222350 0.4388822 0.5192268 0.6255131 0.6255131 :EIG00051: 0.6770547 0.6782011 0.7128928 0.7232688 0.8581784 :EIG00056: 0.8863546 0.9141722 0.9265007 0.9314407 0.9534592 :EIG00061: 0.9534592 0.9553608 0.9752454 0.9752454 1.0668562 :EIG00066: 1.0668562 1.0899706 1.1744007 1.2648500 1.2648500 :EIG00071: 1.2708264 1.3248374 1.4001328 1.4472705 1.4522400 :EIG00076: 1.4522400 1.4640756 1.4640756 1.5429772 1.6150089 :EIG00081: 1.6231919 1.7366672 1.7366672 1.7552249 1.8074446 :EIG00086: 1.8136945 1.8136945 1.8223062 1.8752725 1.9959591 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200627 0.240823 2.00000000 :BAN00039: 39 0.215507 0.297498 2.00000000 :BAN00040: 40 0.234393 0.297498 2.00000000 :BAN00041: 41 0.267095 0.324427 2.00000000 :BAN00042: 42 0.298212 0.357417 2.00000000 :BAN00043: 43 0.304888 0.395016 2.00000000 :BAN00044: 44 0.304888 0.399453 2.00000000 :BAN00045: 45 0.357360 0.422413 1.93184822 :BAN00046: 46 0.358572 0.422413 1.90224145 :BAN00047: 47 0.379064 0.521300 0.08620051 :BAN00048: 48 0.379064 0.534119 0.07970982 :BAN00049: 49 0.464430 0.625513 0.00000000 :BAN00050: 50 0.464430 0.625513 0.00000000 :BAN00051: 51 0.662030 0.781340 0.00000000 :BAN00052: 52 0.678201 0.807578 0.00000000 :BAN00053: 53 0.712893 0.835206 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50332 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053783 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1892 0.0270 2.1229 4.3116 0.0000 1.3026 1.2672 1.1740 2.4454 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.829455 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5999 0.2170 0.0566 0.3257 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.742099 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808164 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496655 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617018 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157587119 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6339033207 = 26.2385657169 sum_i Sigma_oo(i)*n(i)/2= 82.3246685252 *n/2= 82.3259185733 :EORB -0.689713581154 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378985255 Ry :2S 001: 2S -59.303530896 Ry :2PP001: 2P* -51.005719596 Ry :2P 001: 2P -50.088298778 Ry :3S 001: 3S -5.972143791 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.724 0.000 0.000 -602.724 :1S 002: 1S -860.201265639 Ry :2S 002: 2S -108.334354294 Ry :2PP002: 2P* -96.690813936 Ry :2P 002: 2P -94.003541807 Ry :3S 002: 3S -13.091635074 Ry :3PP002: 3P* -9.180605400 Ry :3P 002: 3P -8.811564898 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.912 0.000 0.000 142.912 :1S 003: 1S -1169.979300347 Ry :2S 003: 2S -157.590110384 Ry :2PP003: 2P* -143.328347409 Ry :2P 003: 2P -138.300339933 Ry :3S 003: 3S -23.588811617 Ry :3PP003: 3P* -18.410033274 Ry :3P 003: 3P -17.639265281 Ry :3DD003: 3D* -8.552438462 Ry :3D 003: 3D -8.417942667 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733359916 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949005 0.000000 14883.127977 14889.076983 :RTO002: 2 38.928025 0.000000 34991.550992 35030.479017 :RTO003: 3 135.807739 0.000000 59854.016186 59989.823925 :RTO004: 4 23.398887 0.000000 439.210878 462.609765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379757 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893301 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178574 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380011 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002693 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000601 :DIS : CHARGE DISTANCE ( 0.0002693 for atom 2 spin 1) 0.0001229 :BIG check (qbig,qrms,qtot) 0.898D-04 0.107D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15061 DISTAN 0.0001086 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0000933 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.7623 Expected 0.4100 Next 0.9739 All 0.3639 :INFO : Bounds 0.181D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.867 RED 0.762 PRED 0.410 NEXT 0.974 :INFO : DMIXM and Projections 0.103D+00 0.974D+00 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.210D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.478D-03 |PRATT|= 0.453D-03 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178351 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379959 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.098 0.000 0.000 174.098 partial forces :FOR003: 3.ATOM 1.965 0.000 0.000 1.965 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.098 partial forces :FCA003: 3.ATOM 0.000 0.000 1.965 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.965000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE947:947. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.76064 *10**21 V / m**2 V20 TOT/SRF= 0.65873 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38032 0.00000 0.00000 -0.38032 0.00000 0.00000 0.00000 -0.38032 0.00000 0.00000 -0.38032 0.00000 0.00000 0.00000 0.76064 0.00000 0.00000 0.76064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.78102 *10**21 V / m**2 V20 TOT/SRF= -2.40843 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39051 0.00000 0.00000 1.39051 0.00000 0.00000 0.00000 1.39051 0.00000 0.00000 1.39051 0.00000 0.00000 0.00000 -2.78102 0.00000 0.00000 -2.78102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83953 *10**21 V / m**2 V20 TOT/SRF= -1.59308 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91977 0.00000 0.00000 0.91977 0.00000 0.00000 0.00000 0.91977 0.00000 0.00000 0.91977 0.00000 0.00000 0.00000 -1.83953 0.00000 0.00000 -1.83953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68017 *10**21 V / m**2 V20 TOT/SRF= 1.45507 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68017 0.00000 0.00000 1.68017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.714 0.000 0.000 777.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.262 0.000 0.000 -141.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638348E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638348E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171106E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171106E-01 :DEN : DENSITY INTEGRALS = -11403.543146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45168 -0.76320 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78471 -0.59167 v5,v5c,v5x 0.19305 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836672 -3.4836672 -3.4789592 -3.4789592 -3.4733948 :EIG00006: -3.4723796 -2.0987717 -2.0987051 -2.0978529 -2.0978243 :EIG00011: -2.0977264 -2.0977264 -2.0976725 -2.0976725 -2.0964729 :EIG00016: -2.0964654 -2.0872196 -2.0826196 -1.3187754 -1.2843876 :EIG00021: -0.7668931 -0.7668931 -0.7626639 -0.7591510 -0.7591510 :EIG00026: -0.7488453 -0.4059430 -0.3169124 0.0156741 0.0183200 :EIG00031: 0.0183200 0.0391739 0.1087026 0.1087026 0.1355800 :EIG00036: 0.1762470 0.2073220 0.2073220 0.2524784 0.2774730 :EIG00041: 0.2774730 0.3557380 0.3926069 0.3950254 0.4222345 :EIG00046: 0.4222345 0.4388914 0.5192270 0.6255132 0.6255132 :EIG00051: 0.6770561 0.6781988 0.7128934 0.7232676 0.8581798 :EIG00056: 0.8863593 0.9141741 0.9265047 0.9314391 0.9534581 :EIG00061: 0.9534581 0.9553616 0.9752452 0.9752452 1.0668571 :EIG00066: 1.0668571 1.0899702 1.1744014 1.2648505 1.2648505 :EIG00071: 1.2708248 1.3248387 1.4001318 1.4472666 1.4522387 :EIG00076: 1.4522387 1.4640771 1.4640771 1.5429688 1.6150094 :EIG00081: 1.6231915 1.7366670 1.7366670 1.7552284 1.8074452 :EIG00086: 1.8136939 1.8136939 1.8223080 1.8752702 1.9959606 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200623 0.240820 2.00000000 :BAN00039: 39 0.215504 0.297493 2.00000000 :BAN00040: 40 0.234392 0.297493 2.00000000 :BAN00041: 41 0.267092 0.324431 2.00000000 :BAN00042: 42 0.298213 0.357417 2.00000000 :BAN00043: 43 0.304888 0.395023 2.00000000 :BAN00044: 44 0.304888 0.399454 2.00000000 :BAN00045: 45 0.357361 0.422413 1.93185045 :BAN00046: 46 0.358574 0.422413 1.90224516 :BAN00047: 47 0.379066 0.521301 0.08619718 :BAN00048: 48 0.379066 0.534119 0.07970721 :BAN00049: 49 0.464435 0.625513 0.00000000 :BAN00050: 50 0.464435 0.625513 0.00000000 :BAN00051: 51 0.662032 0.781340 0.00000000 :BAN00052: 52 0.678199 0.807577 0.00000000 :BAN00053: 53 0.712893 0.835207 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50340 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1875 0.0269 2.1230 4.3117 0.0000 1.3048 1.2714 1.1707 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2149 6.1132 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.844994 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818883 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0103 0.5469 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1976 1.6003 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.753395 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1451 0.1677 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.801565 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496701 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617279 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156306315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378955570 Ry :2S 001: 2S -59.303508578 Ry :2PP001: 2P* -51.005696121 Ry :2P 001: 2P -50.088275408 Ry :3S 001: 3S -5.972136240 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.233 0.000 0.000 -603.233 :1S 002: 1S -860.201256414 Ry :2S 002: 2S -108.334346319 Ry :2PP002: 2P* -96.690805552 Ry :2P 002: 2P -94.003533479 Ry :3S 002: 3S -13.091637759 Ry :3PP002: 3P* -9.180608236 Ry :3P 002: 3P -8.811567966 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.157 0.000 0.000 143.157 :1S 003: 1S -1169.979303288 Ry :2S 003: 2S -157.590112621 Ry :2PP003: 2P* -143.328349768 Ry :2P 003: 2P -138.300342271 Ry :3S 003: 3S -23.588812524 Ry :3PP003: 3P* -18.410034188 Ry :3P 003: 3P -17.639266157 Ry :3DD003: 3D* -8.552439360 Ry :3D 003: 3D -8.417943552 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733364218 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949161 0.000000 14883.127202 14889.076363 :RTO002: 2 38.930093 0.000000 34991.550492 35030.480585 :RTO003: 3 135.808477 0.000000 59854.016131 59989.824608 :RTO004: 4 23.398957 0.000000 439.210887 462.609844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1876226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180742 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178351 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379959 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000930 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000425 :DIS : CHARGE DISTANCE ( 0.0010393 for atom 1 spin 1) 0.0003446 :BIG check (qbig,qrms,qtot) 0.346D-03 0.376D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15065 DISTAN 0.0001990 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004406 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 3.5824 Expected 0.9739 Next 0.1738 All 4.2780 :INFO : Bounds 0.513D-01 0.200D+00 0.575D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.825 RED 3.582 PRED 0.974 NEXT 0.174 :INFO : DMIXM and Projections 0.513D-01 0.174D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.191D-03 ANGLE= 84.1 DEGREES :DIRB : |BROYD|= 0.299D-03 |PRATT|= 0.967D-03 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379987 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.481 0.000 0.000 174.481 partial forces :FOR003: 3.ATOM 1.895 0.000 0.000 1.895 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.481 partial forces :FCA003: 3.ATOM 0.000 0.000 1.895 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.895000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE948:948. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.75956 *10**21 V / m**2 V20 TOT/SRF= 0.65780 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37978 0.00000 0.00000 -0.37978 0.00000 0.00000 0.00000 -0.37978 0.00000 0.00000 -0.37978 0.00000 0.00000 0.00000 0.75956 0.00000 0.00000 0.75956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.78174 *10**21 V / m**2 V20 TOT/SRF= -2.40906 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39087 0.00000 0.00000 1.39087 0.00000 0.00000 0.00000 1.39087 0.00000 0.00000 1.39087 0.00000 0.00000 0.00000 -2.78174 0.00000 0.00000 -2.78174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83915 *10**21 V / m**2 V20 TOT/SRF= -1.59275 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91957 0.00000 0.00000 0.91957 0.00000 0.00000 0.00000 0.91957 0.00000 0.00000 0.91957 0.00000 0.00000 0.00000 -1.83915 0.00000 0.00000 -1.83915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68007 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68007 0.00000 0.00000 1.68007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.456 0.000 0.000 777.456 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.208 0.000 0.000 -141.208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433152E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433152E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638322E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638322E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :DEN : DENSITY INTEGRALS = -11403.542244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45169 -0.76320 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836859 -3.4836859 -3.4789780 -3.4789780 -3.4734090 :EIG00006: -3.4723938 -2.0987730 -2.0987063 -2.0978541 -2.0978255 :EIG00011: -2.0977272 -2.0977272 -2.0976733 -2.0976733 -2.0964736 :EIG00016: -2.0964660 -2.0872176 -2.0826175 -1.3187738 -1.2843860 :EIG00021: -0.7668914 -0.7668914 -0.7626618 -0.7591493 -0.7591493 :EIG00026: -0.7488432 -0.4059431 -0.3169125 0.0156753 0.0183215 :EIG00031: 0.0183215 0.0391755 0.1087042 0.1087042 0.1355770 :EIG00036: 0.1762407 0.2073145 0.2073145 0.2524645 0.2774680 :EIG00041: 0.2774680 0.3557272 0.3925981 0.3950092 0.4222249 :EIG00046: 0.4222249 0.4388738 0.5192250 0.6255069 0.6255069 :EIG00051: 0.6770540 0.6781991 0.7128932 0.7232617 0.8581802 :EIG00056: 0.8863600 0.9141743 0.9265056 0.9314365 0.9534574 :EIG00061: 0.9534574 0.9553623 0.9752460 0.9752460 1.0668569 :EIG00066: 1.0668569 1.0899695 1.1744008 1.2648501 1.2648501 :EIG00071: 1.2708236 1.3248399 1.4001280 1.4472658 1.4522365 :EIG00076: 1.4522365 1.4640766 1.4640766 1.5429685 1.6150079 :EIG00081: 1.6231917 1.7366666 1.7366666 1.7552267 1.8074455 :EIG00086: 1.8136932 1.8136932 1.8223074 1.8752696 1.9959606 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200619 0.240817 2.00000000 :BAN00039: 39 0.215497 0.297489 2.00000000 :BAN00040: 40 0.234385 0.297489 2.00000000 :BAN00041: 41 0.267086 0.324417 2.00000000 :BAN00042: 42 0.298202 0.357406 2.00000000 :BAN00043: 43 0.304882 0.395007 2.00000000 :BAN00044: 44 0.304882 0.399445 2.00000000 :BAN00045: 45 0.357350 0.422403 1.93185629 :BAN00046: 46 0.358563 0.422403 1.90224757 :BAN00047: 47 0.379052 0.521294 0.08619488 :BAN00048: 48 0.379052 0.534115 0.07970126 :BAN00049: 49 0.464420 0.625507 0.00000000 :BAN00050: 50 0.464420 0.625507 0.00000000 :BAN00051: 51 0.662032 0.781338 0.00000000 :BAN00052: 52 0.678199 0.807577 0.00000000 :BAN00053: 53 0.712893 0.835205 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1876 0.0269 2.1230 4.3117 0.0000 1.3048 1.2714 1.1707 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2149 6.1133 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.846142 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0103 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1976 1.6003 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.752787 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538242 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1451 0.1677 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.801509 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496698 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617326 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156680011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378988118 Ry :2S 001: 2S -59.303537485 Ry :2PP001: 2P* -51.005725664 Ry :2P 001: 2P -50.088304892 Ry :3S 001: 3S -5.972154155 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.083 0.000 0.000 -603.083 :1S 002: 1S -860.201259760 Ry :2S 002: 2S -108.334349732 Ry :2PP002: 2P* -96.690809000 Ry :2P 002: 2P -94.003536922 Ry :3S 002: 3S -13.091638921 Ry :3PP002: 3P* -9.180609349 Ry :3P 002: 3P -8.811569022 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.120 0.000 0.000 143.120 :1S 003: 1S -1169.979299286 Ry :2S 003: 2S -157.590108872 Ry :2PP003: 2P* -143.328345971 Ry :2P 003: 2P -138.300338482 Ry :3S 003: 3S -23.588809349 Ry :3PP003: 3P* -18.410031008 Ry :3P 003: 3P -17.639262993 Ry :3DD003: 3D* -8.552436178 Ry :3D 003: 3D -8.417940375 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733360276 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949180 0.000000 14883.127485 14889.076665 :RTO002: 2 38.930041 0.000000 34991.550589 35030.480630 :RTO003: 3 135.808411 0.000000 59854.016112 59989.824522 :RTO004: 4 23.398947 0.000000 439.210884 462.609831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1875075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380795 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379987 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001733 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000881 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000445 :DIS : CHARGE DISTANCE ( 0.0009516 for atom 1 spin 1) 0.0003144 :BIG check (qbig,qrms,qtot) 0.317D-03 0.344D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15060 DISTAN 0.0001970 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004241 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9763 Expected 0.1738 Next 0.1750 All 0.9636 :INFO : Bounds 0.533D-01 0.200D+00 0.572D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.771 RED 0.976 PRED 0.174 NEXT 0.175 :INFO : DMIXM and Projections 0.533D-01 0.175D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.194D-03 ANGLE= 111.4 DEGREES :DIRB : |BROYD|= 0.761D-03 |PRATT|= 0.967D-03 ANGLE= 133.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528202 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178478 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379986 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.373 0.000 0.000 174.373 partial forces :FOR003: 3.ATOM 1.912 0.000 0.000 1.912 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.373 partial forces :FCA003: 3.ATOM 0.000 0.000 1.912 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.373000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.912000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE949:949. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.76112 *10**21 V / m**2 V20 TOT/SRF= 0.65915 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38056 0.00000 0.00000 -0.38056 0.00000 0.00000 0.00000 -0.38056 0.00000 0.00000 -0.38056 0.00000 0.00000 0.00000 0.76112 0.00000 0.00000 0.76112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.78042 *10**21 V / m**2 V20 TOT/SRF= -2.40791 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39021 0.00000 0.00000 1.39021 0.00000 0.00000 0.00000 1.39021 0.00000 0.00000 1.39021 0.00000 0.00000 0.00000 -2.78042 0.00000 0.00000 -2.78042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.84005 *10**21 V / m**2 V20 TOT/SRF= -1.59353 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92003 0.00000 0.00000 0.92003 0.00000 0.00000 0.00000 0.92003 0.00000 0.00000 0.92003 0.00000 0.00000 0.00000 -1.84005 0.00000 0.00000 -1.84005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68014 *10**21 V / m**2 V20 TOT/SRF= 1.45505 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 1.68014 0.00000 0.00000 1.68014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.535 0.000 0.000 777.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.159 0.000 0.000 -141.159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432795E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432795E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638364E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171108E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171108E-01 :DEN : DENSITY INTEGRALS = -11403.543072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45169 -0.76320 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78471 -0.59167 v5,v5c,v5x 0.19305 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836759 -3.4836759 -3.4789679 -3.4789679 -3.4734021 :EIG00006: -3.4723869 -2.0987700 -2.0987033 -2.0978511 -2.0978225 :EIG00011: -2.0977245 -2.0977245 -2.0976707 -2.0976707 -2.0964710 :EIG00016: -2.0964635 -2.0872171 -2.0826170 -1.3187733 -1.2843855 :EIG00021: -0.7668909 -0.7668909 -0.7626614 -0.7591489 -0.7591489 :EIG00026: -0.7488428 -0.4059422 -0.3169110 0.0156758 0.0183220 :EIG00031: 0.0183220 0.0391759 0.1087047 0.1087047 0.1355786 :EIG00036: 0.1762435 0.2073186 0.2073186 0.2524719 0.2774711 :EIG00041: 0.2774711 0.3557326 0.3926028 0.3950167 0.4222298 :EIG00046: 0.4222298 0.4388838 0.5192266 0.6255112 0.6255112 :EIG00051: 0.6770558 0.6781994 0.7128945 0.7232646 0.8581807 :EIG00056: 0.8863608 0.9141753 0.9265064 0.9314376 0.9534584 :EIG00061: 0.9534584 0.9553625 0.9752465 0.9752465 1.0668580 :EIG00066: 1.0668580 1.0899705 1.1744014 1.2648508 1.2648508 :EIG00071: 1.2708251 1.3248394 1.4001314 1.4472673 1.4522374 :EIG00076: 1.4522374 1.4640777 1.4640777 1.5429681 1.6150095 :EIG00081: 1.6231917 1.7366672 1.7366672 1.7552289 1.8074457 :EIG00086: 1.8136941 1.8136941 1.8223088 1.8752698 1.9959604 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200621 0.240819 2.00000000 :BAN00039: 39 0.215501 0.297491 2.00000000 :BAN00040: 40 0.234389 0.297491 2.00000000 :BAN00041: 41 0.267090 0.324424 2.00000000 :BAN00042: 42 0.298207 0.357412 2.00000000 :BAN00043: 43 0.304886 0.395015 2.00000000 :BAN00044: 44 0.304886 0.399450 2.00000000 :BAN00045: 45 0.357356 0.422408 1.93185801 :BAN00046: 46 0.358568 0.422408 1.90225178 :BAN00047: 47 0.379059 0.521298 0.08620015 :BAN00048: 48 0.379059 0.534118 0.07970767 :BAN00049: 49 0.464428 0.625511 0.00000000 :BAN00050: 50 0.464428 0.625511 0.00000000 :BAN00051: 51 0.662034 0.781339 0.00000000 :BAN00052: 52 0.678199 0.807577 0.00000000 :BAN00053: 53 0.712894 0.835207 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50339 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1875 0.0269 2.1230 4.3117 0.0000 1.3048 1.2714 1.1707 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2149 6.1133 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.845313 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0103 0.5469 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1976 1.6003 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.753087 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538244 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1451 0.1677 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.801579 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496698 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617319 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156391286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378965741 Ry :2S 001: 2S -59.303517705 Ry :2PP001: 2P* -51.005705391 Ry :2P 001: 2P -50.088284666 Ry :3S 001: 3S -5.972144614 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.136 0.000 0.000 -603.136 :1S 002: 1S -860.201258333 Ry :2S 002: 2S -108.334348135 Ry :2PP002: 2P* -96.690807469 Ry :2P 002: 2P -94.003535382 Ry :3S 002: 3S -13.091636093 Ry :3PP002: 3P* -9.180606524 Ry :3P 002: 3P -8.811566178 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.074 0.000 0.000 143.074 :1S 003: 1S -1169.979299204 Ry :2S 003: 2S -157.590108703 Ry :2PP003: 2P* -143.328345824 Ry :2P 003: 2P -138.300338332 Ry :3S 003: 3S -23.588808839 Ry :3PP003: 3P* -18.410030505 Ry :3P 003: 3P -17.639262482 Ry :3DD003: 3D* -8.552435694 Ry :3D 003: 3D -8.417939889 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733359709 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949192 0.000000 14883.127667 14889.076859 :RTO002: 2 38.930014 0.000000 34991.550760 35030.480773 :RTO003: 3 135.808419 0.000000 59854.016232 59989.824651 :RTO004: 4 23.398948 0.000000 439.210886 462.609834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1875642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180531 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380820 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528202 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178478 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379986 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001770 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000908 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000452 :DIS : CHARGE DISTANCE ( 0.0009875 for atom 1 spin 1) 0.0003251 :BIG check (qbig,qrms,qtot) 0.329D-03 0.357D-03 0.325D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15069 DISTAN 0.0002004 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004420 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.0299 Expected 0.1750 Next 0.1674 All 1.0412 :INFO : Bounds 0.512D-01 0.200D+00 0.597D+00 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.724 RED 1.030 PRED 0.175 NEXT 0.167 :INFO : DMIXM and Projections 0.512D-01 0.167D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.187D-03 ANGLE= 132.8 DEGREES :DIRB : |BROYD|= 0.570D-03 |PRATT|= 0.966D-03 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893421 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178447 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379966 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.399 0.000 0.000 174.399 partial forces :FOR003: 3.ATOM 1.915 0.000 0.000 1.915 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.399 partial forces :FCA003: 3.ATOM 0.000 0.000 1.915 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.399000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.915000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE950:950. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.76213 *10**21 V / m**2 V20 TOT/SRF= 0.66002 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38106 0.00000 0.00000 -0.38106 0.00000 0.00000 0.00000 -0.38106 0.00000 0.00000 -0.38106 0.00000 0.00000 0.00000 0.76213 0.00000 0.00000 0.76213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19937E+00 :EFG002: EFG = -2.77946 *10**21 V / m**2 V20 TOT/SRF= -2.40708 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38973 0.00000 0.00000 1.38973 0.00000 0.00000 0.00000 1.38973 0.00000 0.00000 1.38973 0.00000 0.00000 0.00000 -2.77946 0.00000 0.00000 -2.77946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.84062 *10**21 V / m**2 V20 TOT/SRF= -1.59402 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92031 0.00000 0.00000 0.92031 0.00000 0.00000 0.00000 0.92031 0.00000 0.00000 0.92031 0.00000 0.00000 0.00000 -1.84062 0.00000 0.00000 -1.84062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68015 *10**21 V / m**2 V20 TOT/SRF= 1.45505 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 1.68015 0.00000 0.00000 1.68015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.444 0.000 0.000 777.444 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.107 0.000 0.000 -141.107 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432606E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638406E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638406E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171102E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171102E-01 :DEN : DENSITY INTEGRALS = -11403.543118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45168 -0.76320 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78471 -0.59167 v5,v5c,v5x 0.19305 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836675 -3.4836675 -3.4789596 -3.4789596 -3.4733922 :EIG00006: -3.4723771 -2.0987662 -2.0986996 -2.0978474 -2.0978189 :EIG00011: -2.0977212 -2.0977212 -2.0976674 -2.0976674 -2.0964679 :EIG00016: -2.0964603 -2.0872217 -2.0826216 -1.3187795 -1.2843918 :EIG00021: -0.7668955 -0.7668955 -0.7626653 -0.7591535 -0.7591535 :EIG00026: -0.7488468 -0.4059366 -0.3169069 0.0156707 0.0183160 :EIG00031: 0.0183160 0.0391699 0.1086986 0.1086986 0.1355829 :EIG00036: 0.1762487 0.2073267 0.2073267 0.2524816 0.2774784 :EIG00041: 0.2774784 0.3557414 0.3926091 0.3950247 0.4222383 :EIG00046: 0.4222383 0.4388931 0.5192277 0.6255162 0.6255162 :EIG00051: 0.6770566 0.6782005 0.7128946 0.7232692 0.8581789 :EIG00056: 0.8863568 0.9141734 0.9265028 0.9314415 0.9534598 :EIG00061: 0.9534598 0.9553604 0.9752457 0.9752457 1.0668573 :EIG00066: 1.0668573 1.0899718 1.1744010 1.2648506 1.2648506 :EIG00071: 1.2708267 1.3248369 1.4001362 1.4472719 1.4522411 :EIG00076: 1.4522411 1.4640769 1.4640769 1.5429727 1.6150109 :EIG00081: 1.6231917 1.7366681 1.7366681 1.7552279 1.8074451 :EIG00086: 1.8136950 1.8136950 1.8223085 1.8752722 1.9959592 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200627 0.240825 2.00000000 :BAN00039: 39 0.215509 0.297497 2.00000000 :BAN00040: 40 0.234394 0.297497 2.00000000 :BAN00041: 41 0.267097 0.324434 2.00000000 :BAN00042: 42 0.298216 0.357420 2.00000000 :BAN00043: 43 0.304890 0.395023 2.00000000 :BAN00044: 44 0.304890 0.399456 2.00000000 :BAN00045: 45 0.357364 0.422417 1.93184721 :BAN00046: 46 0.358576 0.422417 1.90224039 :BAN00047: 47 0.379069 0.521303 0.08620164 :BAN00048: 48 0.379069 0.534120 0.07971076 :BAN00049: 49 0.464437 0.625516 0.00000000 :BAN00050: 50 0.464437 0.625516 0.00000000 :BAN00051: 51 0.662033 0.781341 0.00000000 :BAN00052: 52 0.678200 0.807578 0.00000000 :BAN00053: 53 0.712895 0.835209 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50340 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1875 0.0269 2.1230 4.3117 0.0000 1.3048 1.2714 1.1707 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2150 6.1133 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.846017 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0103 0.5469 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1976 1.6003 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.753468 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.801685 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617275 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156186754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378969740 Ry :2S 001: 2S -59.303516410 Ry :2PP001: 2P* -51.005704845 Ry :2P 001: 2P -50.088284052 Ry :3S 001: 3S -5.972136019 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.090 0.000 0.000 -603.090 :1S 002: 1S -860.201255510 Ry :2S 002: 2S -108.334344876 Ry :2PP002: 2P* -96.690804274 Ry :2P 002: 2P -94.003532179 Ry :3S 002: 3S -13.091632652 Ry :3PP002: 3P* -9.180603093 Ry :3P 002: 3P -8.811562749 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.031 0.000 0.000 143.031 :1S 003: 1S -1169.979303970 Ry :2S 003: 2S -157.590113492 Ry :2PP003: 2P* -143.328350610 Ry :2P 003: 2P -138.300343118 Ry :3S 003: 3S -23.588813612 Ry :3PP003: 3P* -18.410035277 Ry :3P 003: 3P -17.639267253 Ry :3DD003: 3D* -8.552440466 Ry :3D 003: 3D -8.417944660 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733366947 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949136 0.000000 14883.128156 14889.077293 :RTO002: 2 38.929991 0.000000 34991.550905 35030.480897 :RTO003: 3 135.808474 0.000000 59854.016307 59989.824781 :RTO004: 4 23.398955 0.000000 439.210888 462.609844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1876206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180646 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380875 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178447 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379966 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001892 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000961 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000467 :DIS : CHARGE DISTANCE ( 0.0010268 for atom 1 spin 1) 0.0003397 :BIG check (qbig,qrms,qtot) 0.342D-03 0.371D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15077 DISTAN 0.0002067 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004575 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 1.0331 Expected 0.1674 Next 0.1602 All 1.0349 :INFO : Bounds 0.494D-01 0.200D+00 0.624D+00 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.680 RED 1.033 PRED 0.167 NEXT 0.160 :INFO : DMIXM and Projections 0.494D-01 0.160D+00 :DIRP : |BROYD|= 0.262D-03 |PRATT|= 0.185D-03 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.966D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178530 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380008 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.354 0.000 0.000 174.354 partial forces :FOR003: 3.ATOM 1.924 0.000 0.000 1.924 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.354 partial forces :FCA003: 3.ATOM 0.000 0.000 1.924 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.354000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.924000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE951:951. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40763E+00 :EFG001: EFG = 0.76004 *10**21 V / m**2 V20 TOT/SRF= 0.65821 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38002 0.00000 0.00000 -0.38002 0.00000 0.00000 0.00000 -0.38002 0.00000 0.00000 -0.38002 0.00000 0.00000 0.00000 0.76004 0.00000 0.00000 0.76004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.78135 *10**21 V / m**2 V20 TOT/SRF= -2.40872 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39067 0.00000 0.00000 1.39067 0.00000 0.00000 0.00000 1.39067 0.00000 0.00000 1.39067 0.00000 0.00000 0.00000 -2.78135 0.00000 0.00000 -2.78135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83950 *10**21 V / m**2 V20 TOT/SRF= -1.59305 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91975 0.00000 0.00000 0.91975 0.00000 0.00000 0.00000 0.91975 0.00000 0.00000 0.91975 0.00000 0.00000 0.00000 -1.83950 0.00000 0.00000 -1.83950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68016 *10**21 V / m**2 V20 TOT/SRF= 1.45506 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68016 0.00000 0.00000 1.68016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.616 0.000 0.000 777.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.187 0.000 0.000 -141.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047145E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432964E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432964E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638323E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638323E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171116E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171116E-01 :DEN : DENSITY INTEGRALS = -11403.543173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45170 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45170 -0.76320 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836829 -3.4836829 -3.4789750 -3.4789750 -3.4734115 :EIG00006: -3.4723963 -2.0987731 -2.0987065 -2.0978542 -2.0978257 :EIG00011: -2.0977273 -2.0977273 -2.0976734 -2.0976734 -2.0964736 :EIG00016: -2.0964661 -2.0872123 -2.0826123 -1.3187674 -1.2843795 :EIG00021: -0.7668861 -0.7668861 -0.7626572 -0.7591441 -0.7591441 :EIG00026: -0.7488387 -0.4059477 -0.3169148 0.0156807 0.0183278 :EIG00031: 0.0183278 0.0391818 0.1087106 0.1087106 0.1355744 :EIG00036: 0.1762386 0.2073106 0.2073106 0.2524629 0.2774638 :EIG00041: 0.2774638 0.3557240 0.3925968 0.3950097 0.4222216 :EIG00046: 0.4222216 0.4388755 0.5192257 0.6255067 0.6255067 :EIG00051: 0.6770553 0.6781984 0.7128945 0.7232605 0.8581827 :EIG00056: 0.8863650 0.9141774 0.9265102 0.9314336 0.9534570 :EIG00061: 0.9534570 0.9553645 0.9752474 0.9752474 1.0668589 :EIG00066: 1.0668589 1.0899690 1.1744019 1.2648511 1.2648511 :EIG00071: 1.2708238 1.3248420 1.4001267 1.4472627 1.4522336 :EIG00076: 1.4522336 1.4640785 1.4640785 1.5429635 1.6150082 :EIG00081: 1.6231916 1.7366663 1.7366663 1.7552299 1.8074462 :EIG00086: 1.8136933 1.8136933 1.8223092 1.8752673 1.9959615 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200615 0.240814 2.00000000 :BAN00039: 39 0.215494 0.297484 2.00000000 :BAN00040: 40 0.234383 0.297484 2.00000000 :BAN00041: 41 0.267083 0.324415 2.00000000 :BAN00042: 42 0.298198 0.357403 2.00000000 :BAN00043: 43 0.304882 0.395008 2.00000000 :BAN00044: 44 0.304882 0.399444 2.00000000 :BAN00045: 45 0.357348 0.422400 1.93186031 :BAN00046: 46 0.358561 0.422400 1.90225213 :BAN00047: 47 0.379050 0.521294 0.08619102 :BAN00048: 48 0.379050 0.534115 0.07969654 :BAN00049: 49 0.464420 0.625507 0.00000000 :BAN00050: 50 0.464420 0.625507 0.00000000 :BAN00051: 51 0.662035 0.781338 0.00000000 :BAN00052: 52 0.678198 0.807576 0.00000000 :BAN00053: 53 0.712894 0.835205 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1876 0.0269 2.1230 4.3117 0.0000 1.3048 1.2714 1.1707 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2149 6.1133 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.844343 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818850 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0103 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6003 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.752700 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538239 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1451 0.1677 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.801462 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617358 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156565898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378956103 Ry :2S 001: 2S -59.303514969 Ry :2PP001: 2P* -51.005701667 Ry :2P 001: 2P -50.088281031 Ry :3S 001: 3S -5.972152158 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.177 0.000 0.000 -603.177 :1S 002: 1S -860.201260662 Ry :2S 002: 2S -108.334351003 Ry :2PP002: 2P* -96.690810264 Ry :2P 002: 2P -94.003538186 Ry :3S 002: 3S -13.091638975 Ry :3PP002: 3P* -9.180609394 Ry :3P 002: 3P -8.811569041 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.098 0.000 0.000 143.098 :1S 003: 1S -1169.979294448 Ry :2S 003: 2S -157.590103873 Ry :2PP003: 2P* -143.328341008 Ry :2P 003: 2P -138.300333513 Ry :3S 003: 3S -23.588803914 Ry :3PP003: 3P* -18.410025582 Ry :3P 003: 3P -17.639257558 Ry :3DD003: 3D* -8.552430774 Ry :3D 003: 3D -8.417934969 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733352654 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949256 0.000000 14883.127101 14889.076357 :RTO002: 2 38.930025 0.000000 34991.550608 35030.480633 :RTO003: 3 135.808361 0.000000 59854.016162 59989.824523 :RTO004: 4 23.398941 0.000000 439.210883 462.609825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1875125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180415 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380764 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178530 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380008 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001637 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000853 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000442 :DIS : CHARGE DISTANCE ( 0.0009505 for atom 1 spin 1) 0.0003109 :BIG check (qbig,qrms,qtot) 0.317D-03 0.343D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15060 DISTAN 0.0001936 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004261 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.9340 Expected 0.1602 Next 0.1652 All 0.9316 :INFO : Bounds 0.531D-01 0.200D+00 0.605D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.635 RED 0.934 PRED 0.160 NEXT 0.165 :INFO : DMIXM and Projections 0.531D-01 0.165D+00 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.184D-03 ANGLE= 131.6 DEGREES :DIRB : |BROYD|= 0.168D-02 |PRATT|= 0.966D-03 ANGLE= 149.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178389 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379965 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726678 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.439 0.000 0.000 174.439 partial forces :FOR003: 3.ATOM 1.911 0.000 0.000 1.911 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.439 partial forces :FCA003: 3.ATOM 0.000 0.000 1.911 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.439000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.911000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE952:952. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.76348 *10**21 V / m**2 V20 TOT/SRF= 0.66119 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38174 0.00000 0.00000 -0.38174 0.00000 0.00000 0.00000 -0.38174 0.00000 0.00000 -0.38174 0.00000 0.00000 0.00000 0.76348 0.00000 0.00000 0.76348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.77930 *10**21 V / m**2 V20 TOT/SRF= -2.40694 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38965 0.00000 0.00000 1.38965 0.00000 0.00000 0.00000 1.38965 0.00000 0.00000 1.38965 0.00000 0.00000 0.00000 -2.77930 0.00000 0.00000 -2.77930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.84103 *10**21 V / m**2 V20 TOT/SRF= -1.59438 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92052 0.00000 0.00000 0.92052 0.00000 0.00000 0.00000 0.92052 0.00000 0.00000 0.92052 0.00000 0.00000 0.00000 -1.84103 0.00000 0.00000 -1.84103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68012 *10**21 V / m**2 V20 TOT/SRF= 1.45503 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 1.68012 0.00000 0.00000 1.68012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.870 0.000 0.000 777.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.350 0.000 0.000 -141.350 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4047303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432627E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638411E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638411E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171094E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171094E-01 :DEN : DENSITY INTEGRALS = -11403.543478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45170 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45170 -0.76319 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78471 -0.59166 v5,v5c,v5x 0.19305 0.78471 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836669 -3.4836669 -3.4789590 -3.4789590 -3.4733935 :EIG00006: -3.4723783 -2.0987732 -2.0987066 -2.0978545 -2.0978259 :EIG00011: -2.0977283 -2.0977283 -2.0976744 -2.0976744 -2.0964749 :EIG00016: -2.0964673 -2.0872161 -2.0826161 -1.3187669 -1.2843788 :EIG00021: -0.7668896 -0.7668896 -0.7626606 -0.7591477 -0.7591477 :EIG00026: -0.7488419 -0.4059453 -0.3169137 0.0156810 0.0183282 :EIG00031: 0.0183282 0.0391819 0.1087112 0.1087112 0.1355786 :EIG00036: 0.1762446 0.2073221 0.2073221 0.2524785 0.2774723 :EIG00041: 0.2774723 0.3557382 0.3926076 0.3950229 0.4222347 :EIG00046: 0.4222347 0.4388928 0.5192275 0.6255139 0.6255139 :EIG00051: 0.6770572 0.6781987 0.7128948 0.7232645 0.8581812 :EIG00056: 0.8863627 0.9141767 0.9265076 0.9314391 0.9534585 :EIG00061: 0.9534585 0.9553642 0.9752465 0.9752465 1.0668590 :EIG00066: 1.0668590 1.0899718 1.1744021 1.2648516 1.2648516 :EIG00071: 1.2708248 1.3248393 1.4001331 1.4472670 1.4522385 :EIG00076: 1.4522385 1.4640797 1.4640797 1.5429648 1.6150105 :EIG00081: 1.6231921 1.7366677 1.7366677 1.7552329 1.8074458 :EIG00086: 1.8136944 1.8136944 1.8223106 1.8752695 1.9959610 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200622 0.240819 2.00000000 :BAN00039: 39 0.215504 0.297490 2.00000000 :BAN00040: 40 0.234390 0.297490 2.00000000 :BAN00041: 41 0.267091 0.324431 2.00000000 :BAN00042: 42 0.298212 0.357417 2.00000000 :BAN00043: 43 0.304889 0.395021 2.00000000 :BAN00044: 44 0.304889 0.399455 2.00000000 :BAN00045: 45 0.357362 0.422413 1.93184810 :BAN00046: 46 0.358575 0.422413 1.90224217 :BAN00047: 47 0.379067 0.521301 0.08619954 :BAN00048: 48 0.379067 0.534119 0.07971019 :BAN00049: 49 0.464435 0.625514 0.00000000 :BAN00050: 50 0.464435 0.625514 0.00000000 :BAN00051: 51 0.662034 0.781340 0.00000000 :BAN00052: 52 0.678199 0.807576 0.00000000 :BAN00053: 53 0.712895 0.835208 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50340 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1875 0.0269 2.1230 4.3117 0.0000 1.3048 1.2714 1.1707 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2149 6.1132 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.845434 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0103 0.5469 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1976 1.6003 0.2171 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.753538 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1451 0.1677 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.801664 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617369 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156168092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378959894 Ry :2S 001: 2S -59.303507948 Ry :2PP001: 2P* -51.005696059 Ry :2P 001: 2P -50.088275297 Ry :3S 001: 3S -5.972135416 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.321 0.000 0.000 -603.321 :1S 002: 1S -860.201262507 Ry :2S 002: 2S -108.334351345 Ry :2PP002: 2P* -96.690810806 Ry :2P 002: 2P -94.003538703 Ry :3S 002: 3S -13.091639584 Ry :3PP002: 3P* -9.180610053 Ry :3P 002: 3P -8.811569731 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.210 0.000 0.000 143.210 :1S 003: 1S -1169.979297360 Ry :2S 003: 2S -157.590107060 Ry :2PP003: 2P* -143.328344149 Ry :2P 003: 2P -138.300336662 Ry :3S 003: 3S -23.588807486 Ry :3PP003: 3P* -18.410029149 Ry :3P 003: 3P -17.639261134 Ry :3DD003: 3D* -8.552434340 Ry :3D 003: 3D -8.417938538 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733353073 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949172 0.000000 14883.127990 14889.077163 :RTO002: 2 38.930112 0.000000 34991.550893 35030.481005 :RTO003: 3 135.808441 0.000000 59854.016291 59989.824732 :RTO004: 4 23.398944 0.000000 439.210887 462.609831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1876379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380854 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178389 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379965 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002046 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000960 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000419 :DIS : CHARGE DISTANCE ( 0.0010505 for atom 1 spin 1) 0.0003482 :BIG check (qbig,qrms,qtot) 0.350D-03 0.380D-03 0.348D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15082 DISTAN 0.0002106 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004722 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 1.0981 Expected 0.1652 Next 0.1458 All 1.1074 :INFO : Bounds 0.479D-01 0.200D+00 0.686D+00 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 4.596 RED 1.098 PRED 0.165 NEXT 0.146 :INFO : DMIXM and Projections 0.479D-01 0.146D+00 :DIRP : |BROYD|= 0.963D-03 |PRATT|= 0.179D-03 ANGLE= 141.1 DEGREES :DIRB : |BROYD|= 0.456D-02 |PRATT|= 0.965D-03 ANGLE= 151.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379891 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726655 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.549 0.000 0.000 174.549 partial forces :FOR003: 3.ATOM 1.860 0.000 0.000 1.860 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.549 partial forces :FCA003: 3.ATOM 0.000 0.000 1.860 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.549000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.860000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE953:953. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.77118 *10**21 V / m**2 V20 TOT/SRF= 0.66786 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38559 0.00000 0.00000 -0.38559 0.00000 0.00000 0.00000 -0.38559 0.00000 0.00000 -0.38559 0.00000 0.00000 0.00000 0.77118 0.00000 0.00000 0.77118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.77525 *10**21 V / m**2 V20 TOT/SRF= -2.40344 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38763 0.00000 0.00000 1.38763 0.00000 0.00000 0.00000 1.38763 0.00000 0.00000 1.38763 0.00000 0.00000 0.00000 -2.77525 0.00000 0.00000 -2.77525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.84508 *10**21 V / m**2 V20 TOT/SRF= -1.59789 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92254 0.00000 0.00000 0.92254 0.00000 0.00000 0.00000 0.92254 0.00000 0.00000 0.92254 0.00000 0.00000 0.00000 -1.84508 0.00000 0.00000 -1.84508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.67993 *10**21 V / m**2 V20 TOT/SRF= 1.45486 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 1.67993 0.00000 0.00000 1.67993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.404 0.000 0.000 778.404 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.780 0.000 0.000 -141.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431537E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638639E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638639E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171041E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171041E-01 :DEN : DENSITY INTEGRALS = -11403.544689 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45170 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45170 -0.76318 v5,v5c,v5x -0.36601 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19306 0.78471 -0.59166 v5,v5c,v5x 0.19306 0.78471 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836249 -3.4836249 -3.4789169 -3.4789169 -3.4733450 :EIG00006: -3.4723298 -2.0987794 -2.0987127 -2.0978610 -2.0978324 :EIG00011: -2.0977359 -2.0977359 -2.0976820 -2.0976820 -2.0964829 :EIG00016: -2.0964753 -2.0872211 -2.0826213 -1.3187571 -1.2843684 :EIG00021: -0.7668946 -0.7668946 -0.7626651 -0.7591529 -0.7591529 :EIG00026: -0.7488459 -0.4059430 -0.3169140 0.0156887 0.0183373 :EIG00031: 0.0183373 0.0391902 0.1087212 0.1087212 0.1355871 :EIG00036: 0.1762581 0.2073495 0.2073495 0.2525165 0.2774909 :EIG00041: 0.2774909 0.3557735 0.3926350 0.3950559 0.4222669 :EIG00046: 0.4222669 0.4389369 0.5192321 0.6255313 0.6255313 :EIG00051: 0.6770621 0.6781986 0.7128951 0.7232730 0.8581789 :EIG00056: 0.8863598 0.9141768 0.9265033 0.9314517 0.9534615 :EIG00061: 0.9534615 0.9553663 0.9752449 0.9752449 1.0668600 :EIG00066: 1.0668600 1.0899784 1.1744033 1.2648534 1.2648534 :EIG00071: 1.2708265 1.3248340 1.4001471 1.4472742 1.4522490 :EIG00076: 1.4522490 1.4640841 1.4640841 1.5429653 1.6150153 :EIG00081: 1.6231933 1.7366704 1.7366704 1.7552433 1.8074445 :EIG00086: 1.8136966 1.8136966 1.8223143 1.8752733 1.9959606 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200635 0.240829 2.00000000 :BAN00039: 39 0.215529 0.297504 2.00000000 :BAN00040: 40 0.234405 0.297504 2.00000000 :BAN00041: 41 0.267110 0.324471 2.00000000 :BAN00042: 42 0.298246 0.357453 2.00000000 :BAN00043: 43 0.304908 0.395054 2.00000000 :BAN00044: 44 0.304908 0.399480 2.00000000 :BAN00045: 45 0.357399 0.422445 1.93181566 :BAN00046: 46 0.358610 0.422445 1.90221687 :BAN00047: 47 0.379111 0.521318 0.08621857 :BAN00048: 48 0.379111 0.534130 0.07974889 :BAN00049: 49 0.464473 0.625531 0.00000000 :BAN00050: 50 0.464473 0.625531 0.00000000 :BAN00051: 51 0.662032 0.781345 0.00000000 :BAN00052: 52 0.678199 0.807575 0.00000000 :BAN00053: 53 0.712895 0.835215 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1872 0.0270 2.1230 4.3117 0.0000 1.3047 1.2714 1.1706 2.4404 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2150 6.1130 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.848647 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818981 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0103 0.5470 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1976 1.6004 0.2171 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.755500 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1148 0.1451 0.1678 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.802106 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496691 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617468 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.155101535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378953809 Ry :2S 001: 2S -59.303478385 Ry :2PP001: 2P* -51.005669450 Ry :2P 001: 2P -50.088248424 Ry :3S 001: 3S -5.972090600 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.603 0.000 0.000 -603.603 :1S 002: 1S -860.201277821 Ry :2S 002: 2S -108.334362199 Ry :2PP002: 2P* -96.690822355 Ry :2P 002: 2P -94.003550161 Ry :3S 002: 3S -13.091646737 Ry :3PP002: 3P* -9.180617279 Ry :3P 002: 3P -8.811576944 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.502 0.000 0.000 143.502 :1S 003: 1S -1169.979297640 Ry :2S 003: 2S -157.590108391 Ry :2PP003: 2P* -143.328345306 Ry :2P 003: 2P -138.300337849 Ry :3S 003: 3S -23.588810421 Ry :3PP003: 3P* -18.410032073 Ry :3P 003: 3P -17.639264100 Ry :3DD003: 3D* -8.552437275 Ry :3D 003: 3D -8.417941488 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733341117 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948995 0.000000 14883.129894 14889.078889 :RTO002: 2 38.930346 0.000000 34991.551673 35030.482019 :RTO003: 3 135.808591 0.000000 59854.016561 59989.825152 :RTO004: 4 23.398928 0.000000 439.210892 462.609821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1879894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181719 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381073 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966914 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379891 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003179 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001234 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000416 :DIS : CHARGE DISTANCE ( 0.0013252 for atom 1 spin 1) 0.0004520 :BIG check (qbig,qrms,qtot) 0.442D-03 0.484D-03 0.452D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15132 DISTAN 0.0002618 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0006000 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 1.2570 Expected 0.1458 Next 0.1048 All 1.2698 :INFO : Bounds 0.377D-01 0.200D+00 0.954D+00 0.377D-01 :DIRM : MEMORY 8/8 RESCALE 4.562 RED 1.257 PRED 0.146 NEXT 0.105 :INFO : DMIXM and Projections 0.377D-01 0.105D+00 :DIRP : |BROYD|= 0.147D-02 |PRATT|= 0.174D-03 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.724D-02 |PRATT|= 0.965D-03 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178443 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379979 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.801 0.000 0.000 174.801 partial forces :FOR003: 3.ATOM 1.722 0.000 0.000 1.722 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.801 partial forces :FCA003: 3.ATOM 0.000 0.000 1.722 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.722000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE954:954. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40761E+00 :EFG001: EFG = 0.76106 *10**21 V / m**2 V20 TOT/SRF= 0.65910 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38053 0.00000 0.00000 -0.38053 0.00000 0.00000 0.00000 -0.38053 0.00000 0.00000 -0.38053 0.00000 0.00000 0.00000 0.76106 0.00000 0.00000 0.76106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.78082 *10**21 V / m**2 V20 TOT/SRF= -2.40826 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39041 0.00000 0.00000 1.39041 0.00000 0.00000 0.00000 1.39041 0.00000 0.00000 1.39041 0.00000 0.00000 0.00000 -2.78082 0.00000 0.00000 -2.78082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83880 *10**21 V / m**2 V20 TOT/SRF= -1.59244 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91940 0.00000 0.00000 0.91940 0.00000 0.00000 0.00000 0.91940 0.00000 0.00000 0.91940 0.00000 0.00000 0.00000 -1.83880 0.00000 0.00000 -1.83880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68030 *10**21 V / m**2 V20 TOT/SRF= 1.45518 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68030 0.00000 0.00000 1.68030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.294 0.000 0.000 778.294 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.418 0.000 0.000 -141.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171116E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171116E-01 :DEN : DENSITY INTEGRALS = -11403.543063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45171 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21491 -0.45171 -0.76320 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836928 -3.4836928 -3.4789848 -3.4789848 -3.4734292 :EIG00006: -3.4724140 -2.0987751 -2.0987085 -2.0978561 -2.0978276 :EIG00011: -2.0977297 -2.0977297 -2.0976759 -2.0976759 -2.0964763 :EIG00016: -2.0964687 -2.0872074 -2.0826074 -1.3187602 -1.2843722 :EIG00021: -0.7668802 -0.7668802 -0.7626534 -0.7591382 -0.7591382 :EIG00026: -0.7488350 -0.4059576 -0.3169217 0.0156867 0.0183351 :EIG00031: 0.0183351 0.0391892 0.1087177 0.1087177 0.1355678 :EIG00036: 0.1762312 0.2072984 0.2072984 0.2524508 0.2774525 :EIG00041: 0.2774525 0.3557108 0.3925878 0.3950007 0.4222089 :EIG00046: 0.4222089 0.4388649 0.5192245 0.6255000 0.6255000 :EIG00051: 0.6770550 0.6781967 0.7128957 0.7232538 0.8581852 :EIG00056: 0.8863716 0.9141807 0.9265161 0.9314281 0.9534552 :EIG00061: 0.9534552 0.9553665 0.9752483 0.9752483 1.0668604 :EIG00066: 1.0668604 1.0899678 1.1744027 1.2648517 1.2648517 :EIG00071: 1.2708219 1.3248453 1.4001210 1.4472571 1.4522289 :EIG00076: 1.4522289 1.4640801 1.4640801 1.5429546 1.6150076 :EIG00081: 1.6231918 1.7366657 1.7366657 1.7552316 1.8074479 :EIG00086: 1.8136924 1.8136924 1.8223109 1.8752639 1.9959636 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200607 0.240807 2.00000000 :BAN00039: 39 0.215482 0.297473 2.00000000 :BAN00040: 40 0.234375 0.297473 2.00000000 :BAN00041: 41 0.267072 0.324402 2.00000000 :BAN00042: 42 0.298185 0.357389 2.00000000 :BAN00043: 43 0.304875 0.394999 2.00000000 :BAN00044: 44 0.304875 0.399436 2.00000000 :BAN00045: 45 0.357335 0.422387 1.93186900 :BAN00046: 46 0.358549 0.422387 1.90225784 :BAN00047: 47 0.379035 0.521288 0.08617818 :BAN00048: 48 0.379035 0.534111 0.07967933 :BAN00049: 49 0.464409 0.625500 0.00000000 :BAN00050: 50 0.464409 0.625500 0.00000000 :BAN00051: 51 0.662038 0.781335 0.00000000 :BAN00052: 52 0.678197 0.807575 0.00000000 :BAN00053: 53 0.712896 0.835204 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90444 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50337 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1876 0.0269 2.1230 4.3117 0.0000 1.3048 1.2714 1.1707 2.4408 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3710 0.2149 6.1134 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.841505 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612110.0155 0.0103 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0976 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6003 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.752483 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1451 0.1677 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.801362 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496692 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617390 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156851646 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378952759 Ry :2S 001: 2S -59.303517806 Ry :2PP001: 2P* -51.005703601 Ry :2P 001: 2P -50.088283046 Ry :3S 001: 3S -5.972164347 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.579 0.000 0.000 -603.579 :1S 002: 1S -860.201254496 Ry :2S 002: 2S -108.334346001 Ry :2PP002: 2P* -96.690804955 Ry :2P 002: 2P -94.003532920 Ry :3S 002: 3S -13.091640778 Ry :3PP002: 3P* -9.180611289 Ry :3P 002: 3P -8.811571081 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.285 0.000 0.000 143.285 :1S 003: 1S -1169.979293004 Ry :2S 003: 2S -157.590101935 Ry :2PP003: 2P* -143.328339151 Ry :2P 003: 2P -138.300331643 Ry :3S 003: 3S -23.588801135 Ry :3PP003: 3P* -18.410022805 Ry :3P 003: 3P -17.639254756 Ry :3DD003: 3D* -8.552427980 Ry :3D 003: 3D -8.417932165 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733349070 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949331 0.000000 14883.126592 14889.075923 :RTO002: 2 38.930134 0.000000 34991.550275 35030.480408 :RTO003: 3 135.808339 0.000000 59854.016125 59989.824463 :RTO004: 4 23.398950 0.000000 439.210887 462.609837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1874120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180298 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380686 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178443 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379979 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001578 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000778 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000364 :DIS : CHARGE DISTANCE ( 0.0008947 for atom 1 spin 1) 0.0002917 :BIG check (qbig,qrms,qtot) 0.298D-03 0.323D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15057 DISTAN 0.0001794 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0003979 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.6742 Expected 0.1048 Next 0.0612 All 0.6639 :INFO : Bounds 0.569D-01 0.200D+00 0.163D+01 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 4.523 RED 0.674 PRED 0.105 NEXT 0.061 :INFO : DMIXM and Projections 0.569D-01 0.612D-01 :DIRP : |BROYD|= 0.194D-02 |PRATT|= 0.178D-03 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.973D-02 |PRATT|= 0.965D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178038 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379826 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.715 0.000 0.000 174.715 partial forces :FOR003: 3.ATOM 1.867 0.000 0.000 1.867 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.715 partial forces :FCA003: 3.ATOM 0.000 0.000 1.867 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.867000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE955:955. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40751E+00 :EFG001: EFG = 0.76358 *10**21 V / m**2 V20 TOT/SRF= 0.66128 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38179 0.00000 0.00000 -0.38179 0.00000 0.00000 0.00000 -0.38179 0.00000 0.00000 -0.38179 0.00000 0.00000 0.00000 0.76358 0.00000 0.00000 0.76358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77910 *10**21 V / m**2 V20 TOT/SRF= -2.40677 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38955 0.00000 0.00000 1.38955 0.00000 0.00000 0.00000 1.38955 0.00000 0.00000 1.38955 0.00000 0.00000 0.00000 -2.77910 0.00000 0.00000 -2.77910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.83156 *10**21 V / m**2 V20 TOT/SRF= -1.58618 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91578 0.00000 0.00000 0.91578 0.00000 0.00000 0.00000 0.91578 0.00000 0.00000 0.91578 0.00000 0.00000 0.00000 -1.83156 0.00000 0.00000 -1.83156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54443E+00 :EFG004: EFG = 1.68128 *10**21 V / m**2 V20 TOT/SRF= 1.45603 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84064 0.00000 0.00000 -0.84064 0.00000 0.00000 0.00000 -0.84064 0.00000 0.00000 -0.84064 0.00000 0.00000 0.00000 1.68128 0.00000 0.00000 1.68128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.382 0.000 0.000 782.382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.653 0.000 0.000 -142.653 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037583E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037583E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439046E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439046E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637782E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637782E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171140E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171140E-01 :DEN : DENSITY INTEGRALS = -11403.540818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45178 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21503 -0.45178 -0.76325 v5,v5c,v5x -0.36595 0.32814 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59170 v5,v5c,v5x 0.19304 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837953 -3.4837953 -3.4790863 -3.4790863 -3.4735843 :EIG00006: -3.4725689 -2.0987842 -2.0987175 -2.0978644 -2.0978359 :EIG00011: -2.0977413 -2.0977413 -2.0976874 -2.0976874 -2.0964889 :EIG00016: -2.0964813 -2.0871720 -2.0825723 -1.3187171 -1.2843288 :EIG00021: -0.7668381 -0.7668381 -0.7626258 -0.7590963 -0.7590963 :EIG00026: -0.7488077 -0.4060232 -0.3169665 0.0157228 0.0183789 :EIG00031: 0.0183789 0.0392341 0.1087599 0.1087599 0.1355174 :EIG00036: 0.1761707 0.2071975 0.2071975 0.2523393 0.2773650 :EIG00041: 0.2773650 0.3555958 0.3925066 0.3949098 0.4220997 :EIG00046: 0.4220997 0.4387566 0.5192130 0.6254420 0.6254420 :EIG00051: 0.6770496 0.6781866 0.7129049 0.7232009 0.8582028 :EIG00056: 0.8864165 0.9142022 0.9265582 0.9313839 0.9534413 :EIG00061: 0.9534413 0.9553783 0.9752555 0.9752555 1.0668694 :EIG00066: 1.0668694 1.0899558 1.1744066 1.2648541 1.2648541 :EIG00071: 1.2708078 1.3248706 1.4000733 1.4472170 1.4521904 :EIG00076: 1.4521904 1.4640882 1.4640882 1.5428964 1.6150002 :EIG00081: 1.6231929 1.7366608 1.7366608 1.7552357 1.8074601 :EIG00086: 1.8136855 1.8136855 1.8223200 1.8752405 1.9959772 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200540 0.240753 2.00000000 :BAN00039: 39 0.215389 0.297393 2.00000000 :BAN00040: 40 0.234309 0.297393 2.00000000 :BAN00041: 41 0.266987 0.324286 2.00000000 :BAN00042: 42 0.298072 0.357272 2.00000000 :BAN00043: 43 0.304817 0.394908 2.00000000 :BAN00044: 44 0.304817 0.399360 2.00000000 :BAN00045: 45 0.357221 0.422278 1.93197989 :BAN00046: 46 0.358442 0.422278 1.90235082 :BAN00047: 47 0.378900 0.521234 0.08611339 :BAN00048: 48 0.378900 0.534078 0.07955590 :BAN00049: 49 0.464300 0.625442 0.00000000 :BAN00050: 50 0.464300 0.625442 0.00000000 :BAN00051: 51 0.662059 0.781316 0.00000000 :BAN00052: 52 0.678187 0.807566 0.00000000 :BAN00053: 53 0.712905 0.835190 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90434 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1883 0.0270 2.1230 4.3117 0.0000 1.3050 1.2713 1.1706 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3710 0.2148 6.1140 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.821554 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0103 0.5469 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6001 0.2170 0.0566 0.3257 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.749570 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538163 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1677 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.800421 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496674 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0557 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617567 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159608262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378964195 Ry :2S 001: 2S -59.303579104 Ry :2PP001: 2P* -51.005757963 Ry :2P 001: 2P -50.088338029 Ry :3S 001: 3S -5.972285162 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 606.031 0.000 0.000 -606.031 :1S 002: 1S -860.201207260 Ry :2S 002: 2S -108.334308350 Ry :2PP002: 2P* -96.690765022 Ry :2P 002: 2P -94.003493294 Ry :3S 002: 3S -13.091648252 Ry :3PP002: 3P* -9.180619318 Ry :3P 002: 3P -8.811580045 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.319 0.000 0.000 144.319 :1S 003: 1S -1169.979281760 Ry :2S 003: 2S -157.590087137 Ry :2PP003: 2P* -143.328324928 Ry :2P 003: 2P -138.300317320 Ry :3S 003: 3S -23.588780584 Ry :3PP003: 3P* -18.410002268 Ry :3P 003: 3P -17.639234046 Ry :3DD003: 3D* -8.552407303 Ry :3D 003: 3D -8.417911423 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733328190 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949933 0.000000 14883.122596 14889.072529 :RTO002: 2 38.930689 0.000000 34991.547785 35030.478474 :RTO003: 3 135.808083 0.000000 59854.015727 59989.823811 :RTO004: 4 23.399000 0.000000 439.210905 462.609905 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1864513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380009 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178038 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379826 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000634 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000276 :DIS : CHARGE DISTANCE ( 0.0005568 for atom 1 spin 1) 0.0001656 :BIG check (qbig,qrms,qtot) 0.186D-03 0.198D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15010 DISTAN 0.0000579 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001834 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.3980 Expected 0.0612 Next 0.2442 All 0.4560 :INFO : Bounds 0.114D+00 0.200D+00 0.409D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 4.987 RED 0.398 PRED 0.061 NEXT 0.244 :INFO : DMIXM and Projections 0.114D+00 0.244D+00 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.127D-03 ANGLE= 60.3 DEGREES :DIRB : |BROYD|= 0.433D-02 |PRATT|= 0.883D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178453 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379983 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.351 0.000 0.000 176.351 partial forces :FOR003: 3.ATOM 1.666 0.000 0.000 1.666 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.351 partial forces :FCA003: 3.ATOM 0.000 0.000 1.666 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.351000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.666000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE956:956. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40749E+00 :EFG001: EFG = 0.75196 *10**21 V / m**2 V20 TOT/SRF= 0.65122 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37598 0.00000 0.00000 -0.37598 0.00000 0.00000 0.00000 -0.37598 0.00000 0.00000 -0.37598 0.00000 0.00000 0.00000 0.75196 0.00000 0.00000 0.75196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78630 *10**21 V / m**2 V20 TOT/SRF= -2.41301 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39315 0.00000 0.00000 1.39315 0.00000 0.00000 0.00000 1.39315 0.00000 0.00000 1.39315 0.00000 0.00000 0.00000 -2.78630 0.00000 0.00000 -2.78630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10445E+00 :EFG003: EFG = -1.82701 *10**21 V / m**2 V20 TOT/SRF= -1.58224 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91351 0.00000 0.00000 0.91351 0.00000 0.00000 0.00000 0.91351 0.00000 0.00000 0.91351 0.00000 0.00000 0.00000 -1.82701 0.00000 0.00000 -1.82701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54443E+00 :EFG004: EFG = 1.68117 *10**21 V / m**2 V20 TOT/SRF= 1.45594 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84059 0.00000 0.00000 -0.84059 0.00000 0.00000 0.00000 -0.84059 0.00000 0.00000 -0.84059 0.00000 0.00000 0.00000 1.68117 0.00000 0.00000 1.68117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.050 0.000 0.000 781.050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.082 0.000 0.000 -142.082 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637531E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637531E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171204E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171204E-01 :DEN : DENSITY INTEGRALS = -11403.538599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45178 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21503 -0.45178 -0.76325 v5,v5c,v5x -0.36595 0.32814 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78473 -0.59170 v5,v5c,v5x 0.19302 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838544 -3.4838544 -3.4791457 -3.4791457 -3.4736389 :EIG00006: -3.4726236 -2.0987884 -2.0987218 -2.0978683 -2.0978398 :EIG00011: -2.0977424 -2.0977424 -2.0976885 -2.0976885 -2.0964890 :EIG00016: -2.0964815 -2.0871627 -2.0825629 -1.3187187 -1.2843308 :EIG00021: -0.7668304 -0.7668304 -0.7626169 -0.7590882 -0.7590882 :EIG00026: -0.7487992 -0.4060255 -0.3169675 0.0157213 0.0183771 :EIG00031: 0.0183771 0.0392330 0.1087579 0.1087579 0.1355060 :EIG00036: 0.1761519 0.2071644 0.2071644 0.2522884 0.2773421 :EIG00041: 0.2773421 0.3555527 0.3924721 0.3948613 0.4220606 :EIG00046: 0.4220606 0.4386956 0.5192059 0.6254180 0.6254180 :EIG00051: 0.6770416 0.6781865 0.7129020 0.7231865 0.8582055 :EIG00056: 0.8864196 0.9142019 0.9265623 0.9313695 0.9534372 :EIG00061: 0.9534372 0.9553787 0.9752579 0.9752579 1.0668678 :EIG00066: 1.0668678 1.0899482 1.1744047 1.2648518 1.2648518 :EIG00071: 1.2708035 1.3248774 1.4000539 1.4472066 1.4521777 :EIG00076: 1.4521777 1.4640833 1.4640833 1.5428972 1.6149922 :EIG00081: 1.6231917 1.7366568 1.7366568 1.7552246 1.8074605 :EIG00086: 1.8136819 1.8136819 1.8223141 1.8752357 1.9959776 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200522 0.240738 2.00000000 :BAN00039: 39 0.215359 0.297377 2.00000000 :BAN00040: 40 0.234288 0.297377 2.00000000 :BAN00041: 41 0.266963 0.324234 2.00000000 :BAN00042: 42 0.298030 0.357228 2.00000000 :BAN00043: 43 0.304793 0.394859 2.00000000 :BAN00044: 44 0.304793 0.399327 2.00000000 :BAN00045: 45 0.357176 0.422239 1.93201129 :BAN00046: 46 0.358399 0.422239 1.90237362 :BAN00047: 47 0.378846 0.521211 0.08609783 :BAN00048: 48 0.378846 0.534063 0.07951725 :BAN00049: 49 0.464250 0.625418 0.00000000 :BAN00050: 50 0.464250 0.625418 0.00000000 :BAN00051: 51 0.662058 0.781309 0.00000000 :BAN00052: 52 0.678186 0.807567 0.00000000 :BAN00053: 53 0.712902 0.835179 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1886 0.0269 2.1230 4.3117 0.0000 1.3050 1.2713 1.1707 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3710 0.2148 6.1144 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.821721 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0103 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6000 0.2170 0.0566 0.3256 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.746816 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1676 0.0109 0.1195 :VZZ003: EFG INSIDE SPHERE 3 = -1.799853 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1711 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.617579 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161017429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6025370119 = 26.2349089727 sum_i Sigma_oo(i)*n(i)/2= 82.3016691815 *n/2= 82.315355238 :EORB -0.692771562124 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379007214 Ry :2S 001: 2S -59.303637928 Ry :2PP001: 2P* -51.005815001 Ry :2P 001: 2P -50.088395225 Ry :3S 001: 3S -5.972344021 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.250 0.000 0.000 -605.250 :1S 002: 1S -860.201214564 Ry :2S 002: 2S -108.334318553 Ry :2PP002: 2P* -96.690774970 Ry :2P 002: 2P -94.003503272 Ry :3S 002: 3S -13.091651220 Ry :3PP002: 3P* -9.180622046 Ry :3P 002: 3P -8.811582544 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.911 0.000 0.000 143.911 :1S 003: 1S -1169.979269861 Ry :2S 003: 2S -157.590075225 Ry :2PP003: 2P* -143.328313006 Ry :2P 003: 2P -138.300305401 Ry :3S 003: 3S -23.588769187 Ry :3PP003: 3P* -18.409990868 Ry :3P 003: 3P -17.639222663 Ry :3DD003: 3D* -8.552395898 Ry :3D 003: 3D -8.417900025 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733321278 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950110 0.000000 14883.120683 14889.070793 :RTO002: 2 38.930402 0.000000 34991.547212 35030.477613 :RTO003: 3 135.807816 0.000000 59854.015281 59989.823097 :RTO004: 4 23.398971 0.000000 439.210885 462.609856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177599 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379748 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178453 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379983 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004251 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000208 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000182 :DIS : CHARGE DISTANCE ( 0.0004251 for atom 1 spin 1) 0.0001429 :BIG check (qbig,qrms,qtot) 0.142D-03 0.155D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14945 DISTAN 0.0000605 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0001051 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.8424 Expected 0.2442 Next 0.4954 All 0.5863 :INFO : Bounds 0.200D+00 0.200D+00 0.202D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.910 RED 0.842 PRED 0.244 NEXT 0.495 :INFO : DMIXM and Projections 0.200D+00 0.495D+00 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.230D-03 ANGLE= 104.4 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.911D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380000 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.800 0.000 0.000 175.800 partial forces :FOR003: 3.ATOM 1.829 0.000 0.000 1.829 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.800 partial forces :FCA003: 3.ATOM 0.000 0.000 1.829 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.800000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.829000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE957:957. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40748E+00 :EFG001: EFG = 0.75145 *10**21 V / m**2 V20 TOT/SRF= 0.65077 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37572 0.00000 0.00000 -0.37572 0.00000 0.00000 0.00000 -0.37572 0.00000 0.00000 -0.37572 0.00000 0.00000 0.00000 0.75145 0.00000 0.00000 0.75145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78668 *10**21 V / m**2 V20 TOT/SRF= -2.41333 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39334 0.00000 0.00000 1.39334 0.00000 0.00000 0.00000 1.39334 0.00000 0.00000 1.39334 0.00000 0.00000 0.00000 -2.78668 0.00000 0.00000 -2.78668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10445E+00 :EFG003: EFG = -1.82668 *10**21 V / m**2 V20 TOT/SRF= -1.58195 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91334 0.00000 0.00000 0.91334 0.00000 0.00000 0.00000 0.91334 0.00000 0.00000 0.91334 0.00000 0.00000 0.00000 -1.82668 0.00000 0.00000 -1.82668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54443E+00 :EFG004: EFG = 1.68110 *10**21 V / m**2 V20 TOT/SRF= 1.45588 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84055 0.00000 0.00000 -0.84055 0.00000 0.00000 0.00000 -0.84055 0.00000 0.00000 -0.84055 0.00000 0.00000 0.00000 1.68110 0.00000 0.00000 1.68110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.071 0.000 0.000 781.071 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.161 0.000 0.000 -142.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637506E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637506E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171205E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171205E-01 :DEN : DENSITY INTEGRALS = -11403.537225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45179 0.32815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21505 -0.45179 -0.76325 v5,v5c,v5x -0.36594 0.32815 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78473 -0.59170 v5,v5c,v5x 0.19302 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838800 -3.4838800 -3.4791713 -3.4791713 -3.4736623 :EIG00006: -3.4726471 -2.0987945 -2.0987278 -2.0978743 -2.0978458 :EIG00011: -2.0977482 -2.0977482 -2.0976943 -2.0976943 -2.0964948 :EIG00016: -2.0964872 -2.0871576 -2.0825579 -1.3187091 -1.2843209 :EIG00021: -0.7668254 -0.7668254 -0.7626124 -0.7590833 -0.7590833 :EIG00026: -0.7487946 -0.4060310 -0.3169720 0.0157288 0.0183863 :EIG00031: 0.0183863 0.0392421 0.1087674 0.1087674 0.1354991 :EIG00036: 0.1761414 0.2071509 0.2071509 0.2522683 0.2773314 :EIG00041: 0.2773314 0.3555348 0.3924581 0.3948386 0.4220447 :EIG00046: 0.4220447 0.4386718 0.5192030 0.6254075 0.6254075 :EIG00051: 0.6770389 0.6781858 0.7129022 0.7231755 0.8582069 :EIG00056: 0.8864238 0.9142038 0.9265660 0.9313650 0.9534358 :EIG00061: 0.9534358 0.9553811 0.9752593 0.9752593 1.0668686 :EIG00066: 1.0668686 1.0899474 1.1744042 1.2648519 1.2648519 :EIG00071: 1.2708005 1.3248799 1.4000471 1.4472031 1.4521735 :EIG00076: 1.4521735 1.4640842 1.4640842 1.5428919 1.6149902 :EIG00081: 1.6231921 1.7366562 1.7366562 1.7552250 1.8074613 :EIG00086: 1.8136806 1.8136806 1.8223144 1.8752333 1.9959783 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200513 0.240730 2.00000000 :BAN00039: 39 0.215346 0.297368 2.00000000 :BAN00040: 40 0.234277 0.297368 2.00000000 :BAN00041: 41 0.266952 0.324214 2.00000000 :BAN00042: 42 0.298013 0.357210 2.00000000 :BAN00043: 43 0.304783 0.394837 2.00000000 :BAN00044: 44 0.304783 0.399314 2.00000000 :BAN00045: 45 0.357158 0.422223 1.93202156 :BAN00046: 46 0.358381 0.422223 1.90237894 :BAN00047: 47 0.378825 0.521200 0.08609317 :BAN00048: 48 0.378825 0.534056 0.07950633 :BAN00049: 49 0.464229 0.625407 0.00000000 :BAN00050: 50 0.464229 0.625407 0.00000000 :BAN00051: 51 0.662059 0.781305 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712902 0.835176 0.00000000 Energy to separate low and high energystates: -0.04882 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90428 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1895 0.0269 2.1228 4.3118 0.0000 1.3043 1.2689 1.1699 2.4464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1841 0.3709 0.2145 6.1153 0.3389 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.698959 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611110.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5993 0.2168 0.0567 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.764338 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538074 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807289 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496630 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617251 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164594069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379059613 Ry :2S 001: 2S -59.303681036 Ry :2PP001: 2P* -51.005859478 Ry :2P 001: 2P -50.088439577 Ry :3S 001: 3S -5.972369670 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.252 0.000 0.000 -605.252 :1S 002: 1S -860.201223502 Ry :2S 002: 2S -108.334326890 Ry :2PP002: 2P* -96.690783436 Ry :2P 002: 2P -94.003511721 Ry :3S 002: 3S -13.091657298 Ry :3PP002: 3P* -9.180628098 Ry :3P 002: 3P -8.811588550 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.971 0.000 0.000 143.971 :1S 003: 1S -1169.979262307 Ry :2S 003: 2S -157.590068068 Ry :2PP003: 2P* -143.328305774 Ry :2P 003: 2P -138.300298182 Ry :3S 003: 3S -23.588762934 Ry :3PP003: 3P* -18.409984606 Ry :3P 003: 3P -17.639216424 Ry :3DD003: 3D* -8.552389622 Ry :3D 003: 3D -8.417893757 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733307189 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949194 0.000000 14883.120992 14889.070186 :RTO002: 2 38.929052 0.000000 34991.547252 35030.476305 :RTO003: 3 135.807244 0.000000 59854.015212 59989.822456 :RTO004: 4 23.398905 0.000000 439.210879 462.609784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379114 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380000 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000726 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0011118 for atom 1 spin 1) 0.0004638 :BIG check (qbig,qrms,qtot) 0.371D-03 0.456D-03 0.464D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14941 DISTAN 0.0002365 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003548 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 3.6511 Expected 0.4954 Next 0.1723 All 3.4107 :INFO : Bounds 0.100D+00 0.200D+00 0.580D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.792 RED 3.651 PRED 0.495 NEXT 0.172 :INFO : DMIXM and Projections 0.100D+00 0.172D+00 :DIRP : |BROYD|= 0.302D-03 |PRATT|= 0.438D-03 ANGLE= 118.8 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.155D-02 ANGLE= 107.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897298 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380065 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.819 0.000 0.000 175.819 partial forces :FOR003: 3.ATOM 1.810 0.000 0.000 1.810 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.819 partial forces :FCA003: 3.ATOM 0.000 0.000 1.810 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.819000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.810000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE958:958. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40750E+00 :EFG001: EFG = 0.74794 *10**21 V / m**2 V20 TOT/SRF= 0.64774 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37397 0.00000 0.00000 -0.37397 0.00000 0.00000 0.00000 -0.37397 0.00000 0.00000 -0.37397 0.00000 0.00000 0.00000 0.74794 0.00000 0.00000 0.74794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78854 *10**21 V / m**2 V20 TOT/SRF= -2.41494 -0.02343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39427 0.00000 0.00000 1.39427 0.00000 0.00000 0.00000 1.39427 0.00000 0.00000 1.39427 0.00000 0.00000 0.00000 -2.78854 0.00000 0.00000 -2.78854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.82674 *10**21 V / m**2 V20 TOT/SRF= -1.58200 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91337 0.00000 0.00000 0.91337 0.00000 0.00000 0.00000 0.91337 0.00000 0.00000 0.91337 0.00000 0.00000 0.00000 -1.82674 0.00000 0.00000 -1.82674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68104 *10**21 V / m**2 V20 TOT/SRF= 1.45583 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84052 0.00000 0.00000 -0.84052 0.00000 0.00000 0.00000 -0.84052 0.00000 0.00000 -0.84052 0.00000 0.00000 0.00000 1.68104 0.00000 0.00000 1.68104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.976 0.000 0.000 779.976 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.660 0.000 0.000 -141.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039735E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438804E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438804E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171226E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171226E-01 :DEN : DENSITY INTEGRALS = -11403.538244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45177 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21502 -0.45177 -0.76325 v5,v5c,v5x -0.36596 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78472 -0.59170 v5,v5c,v5x 0.19302 0.78472 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838595 -3.4838595 -3.4791508 -3.4791508 -3.4736369 :EIG00006: -3.4726216 -2.0987865 -2.0987199 -2.0978664 -2.0978379 :EIG00011: -2.0977392 -2.0977392 -2.0976853 -2.0976853 -2.0964854 :EIG00016: -2.0964778 -2.0871643 -2.0825644 -1.3187265 -1.2843389 :EIG00021: -0.7668334 -0.7668334 -0.7626175 -0.7590912 -0.7590912 :EIG00026: -0.7487999 -0.4060163 -0.3169605 0.0157148 0.0183693 :EIG00031: 0.0183693 0.0392252 0.1087501 0.1087501 0.1355094 :EIG00036: 0.1761542 0.2071674 0.2071674 0.2522875 0.2773469 :EIG00041: 0.2773469 0.3555537 0.3924715 0.3948578 0.4220624 :EIG00046: 0.4220624 0.4386909 0.5192054 0.6254184 0.6254184 :EIG00051: 0.6770399 0.6781881 0.7129003 0.7231895 0.8582040 :EIG00056: 0.8864145 0.9141990 0.9265581 0.9313707 0.9534382 :EIG00061: 0.9534382 0.9553769 0.9752581 0.9752581 1.0668663 :EIG00066: 1.0668663 1.0899473 1.1744036 1.2648508 1.2648508 :EIG00071: 1.2708046 1.3248759 1.4000547 1.4472094 1.4521787 :EIG00076: 1.4521787 1.4640805 1.4640805 1.5429058 1.6149910 :EIG00081: 1.6231911 1.7366562 1.7366562 1.7552204 1.8074590 :EIG00086: 1.8136819 1.8136819 1.8223112 1.8752373 1.9959754 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200526 0.240741 2.00000000 :BAN00039: 39 0.215361 0.297383 2.00000000 :BAN00040: 40 0.234291 0.297383 2.00000000 :BAN00041: 41 0.266967 0.324234 2.00000000 :BAN00042: 42 0.298031 0.357229 2.00000000 :BAN00043: 43 0.304793 0.394856 2.00000000 :BAN00044: 44 0.304793 0.399327 2.00000000 :BAN00045: 45 0.357177 0.422241 1.93200798 :BAN00046: 46 0.358398 0.422241 1.90236956 :BAN00047: 47 0.378847 0.521211 0.08610193 :BAN00048: 48 0.378847 0.534063 0.07952052 :BAN00049: 49 0.464248 0.625418 0.00000000 :BAN00050: 50 0.464248 0.625418 0.00000000 :BAN00051: 51 0.662055 0.781309 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712900 0.835178 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1894 0.0269 2.1228 4.3118 0.0000 1.3043 1.2689 1.1699 2.4463 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1841 0.3709 0.2145 6.1152 0.3389 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.700958 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817990 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611110.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0054 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5994 0.2168 0.0567 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.764465 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538083 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807330 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617115 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164104057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379022049 Ry :2S 001: 2S -59.303649595 Ry :2PP001: 2P* -51.005827210 Ry :2P 001: 2P -50.088407385 Ry :3S 001: 3S -5.972347198 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.619 0.000 0.000 -604.619 :1S 002: 1S -860.201221574 Ry :2S 002: 2S -108.334325575 Ry :2PP002: 2P* -96.690782186 Ry :2P 002: 2P -94.003510461 Ry :3S 002: 3S -13.091649179 Ry :3PP002: 3P* -9.180619835 Ry :3P 002: 3P -8.811580113 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.585 0.000 0.000 143.585 :1S 003: 1S -1169.979267657 Ry :2S 003: 2S -157.590073380 Ry :2PP003: 2P* -143.328311105 Ry :2P 003: 2P -138.300303510 Ry :3S 003: 3S -23.588767990 Ry :3PP003: 3P* -18.409989673 Ry :3P 003: 3P -17.639221491 Ry :3DD003: 3D* -8.552394734 Ry :3D 003: 3D -8.417898869 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733323438 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949145 0.000000 14883.120739 14889.069884 :RTO002: 2 38.928805 0.000000 34991.547409 35030.476215 :RTO003: 3 135.807267 0.000000 59854.015238 59989.822506 :RTO004: 4 23.398915 0.000000 439.210877 462.609792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171809 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379207 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966408 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897298 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380065 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006722 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000693 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000234 :DIS : CHARGE DISTANCE ( 0.0011325 for atom 1 spin 1) 0.0004743 :BIG check (qbig,qrms,qtot) 0.377D-03 0.466D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14931 DISTAN 0.0002437 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003617 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0252 Expected 0.1723 Next 0.1136 All 1.0204 :INFO : Bounds 0.980D-01 0.200D+00 0.881D+00 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 4.672 RED 1.025 PRED 0.172 NEXT 0.114 :INFO : DMIXM and Projections 0.980D-01 0.114D+00 :DIRP : |BROYD|= 0.747D-03 |PRATT|= 0.431D-03 ANGLE= 48.4 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.155D-02 ANGLE= 48.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379884 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729565 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.357 0.000 0.000 175.357 partial forces :FOR003: 3.ATOM 1.925 0.000 0.000 1.925 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.357 partial forces :FCA003: 3.ATOM 0.000 0.000 1.925 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.357000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.925000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE959:959. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40750E+00 :EFG001: EFG = 0.75630 *10**21 V / m**2 V20 TOT/SRF= 0.65497 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37815 0.00000 0.00000 -0.37815 0.00000 0.00000 0.00000 -0.37815 0.00000 0.00000 -0.37815 0.00000 0.00000 0.00000 0.75630 0.00000 0.00000 0.75630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78317 *10**21 V / m**2 V20 TOT/SRF= -2.41029 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39158 0.00000 0.00000 1.39158 0.00000 0.00000 0.00000 1.39158 0.00000 0.00000 1.39158 0.00000 0.00000 0.00000 -2.78317 0.00000 0.00000 -2.78317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10445E+00 :EFG003: EFG = -1.82791 *10**21 V / m**2 V20 TOT/SRF= -1.58302 -0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91396 0.00000 0.00000 0.91396 0.00000 0.00000 0.00000 0.91396 0.00000 0.00000 0.91396 0.00000 0.00000 0.00000 -1.82791 0.00000 0.00000 -1.82791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54443E+00 :EFG004: EFG = 1.68120 *10**21 V / m**2 V20 TOT/SRF= 1.45596 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84060 0.00000 0.00000 -0.84060 0.00000 0.00000 0.00000 -0.84060 0.00000 0.00000 -0.84060 0.00000 0.00000 0.00000 1.68120 0.00000 0.00000 1.68120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.838 0.000 0.000 781.838 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.420 0.000 0.000 -142.420 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439862E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637602E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637602E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171171E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171171E-01 :DEN : DENSITY INTEGRALS = -11403.537822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45178 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21504 -0.45178 -0.76326 v5,v5c,v5x -0.36595 0.32814 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78473 -0.59170 v5,v5c,v5x 0.19303 0.78473 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838502 -3.4838502 -3.4791414 -3.4791414 -3.4736330 :EIG00006: -3.4726178 -2.0987938 -2.0987272 -2.0978738 -2.0978453 :EIG00011: -2.0977495 -2.0977495 -2.0976956 -2.0976956 -2.0964967 :EIG00016: -2.0964891 -2.0871659 -2.0825662 -1.3187126 -1.2843243 :EIG00021: -0.7668324 -0.7668324 -0.7626204 -0.7590904 -0.7590904 :EIG00026: -0.7488024 -0.4060284 -0.3169712 0.0157260 0.0183828 :EIG00031: 0.0183828 0.0392386 0.1087641 0.1087641 0.1355065 :EIG00036: 0.1761529 0.2071694 0.2071694 0.2522948 0.2773446 :EIG00041: 0.2773446 0.3555593 0.3924772 0.3948651 0.4220660 :EIG00046: 0.4220660 0.4387021 0.5192065 0.6254200 0.6254200 :EIG00051: 0.6770432 0.6781863 0.7129038 0.7231849 0.8582044 :EIG00056: 0.8864196 0.9142020 0.9265618 0.9313740 0.9534379 :EIG00061: 0.9534379 0.9553788 0.9752572 0.9752572 1.0668684 :EIG00066: 1.0668684 1.0899518 1.1744048 1.2648523 1.2648523 :EIG00071: 1.2708025 1.3248759 1.4000570 1.4472094 1.4521816 :EIG00076: 1.4521816 1.4640854 1.4640854 1.5428947 1.6149945 :EIG00081: 1.6231929 1.7366587 1.7366587 1.7552276 1.8074613 :EIG00086: 1.8136824 1.8136824 1.8223164 1.8752379 1.9959781 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200524 0.240739 2.00000000 :BAN00039: 39 0.215363 0.297379 2.00000000 :BAN00040: 40 0.234289 0.297379 2.00000000 :BAN00041: 41 0.266966 0.324241 2.00000000 :BAN00042: 42 0.298036 0.357235 2.00000000 :BAN00043: 43 0.304795 0.394863 2.00000000 :BAN00044: 44 0.304795 0.399332 2.00000000 :BAN00045: 45 0.357183 0.422245 1.93200553 :BAN00046: 46 0.358405 0.422245 1.90236803 :BAN00047: 47 0.378854 0.521213 0.08610090 :BAN00048: 48 0.378854 0.534064 0.07952553 :BAN00049: 49 0.464255 0.625420 0.00000000 :BAN00050: 50 0.464255 0.625420 0.00000000 :BAN00051: 51 0.662059 0.781309 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712904 0.835181 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90431 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1893 0.0269 2.1228 4.3118 0.0000 1.3043 1.2689 1.1699 2.4462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1841 0.3709 0.2145 6.1151 0.3389 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.699353 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611210.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5994 0.2168 0.0567 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.765901 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807538 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617177 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163987839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379044066 Ry :2S 001: 2S -59.303656339 Ry :2PP001: 2P* -51.005835902 Ry :2P 001: 2P -50.088415901 Ry :3S 001: 3S -5.972339792 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.709 0.000 0.000 -605.709 :1S 002: 1S -860.201221434 Ry :2S 002: 2S -108.334322456 Ry :2PP002: 2P* -96.690779226 Ry :2P 002: 2P -94.003507484 Ry :3S 002: 3S -13.091657474 Ry :3PP002: 3P* -9.180628428 Ry :3P 002: 3P -8.811589030 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.157 0.000 0.000 144.157 :1S 003: 1S -1169.979272403 Ry :2S 003: 2S -157.590078245 Ry :2PP003: 2P* -143.328315929 Ry :2P 003: 2P -138.300308341 Ry :3S 003: 3S -23.588773254 Ry :3PP003: 3P* -18.409994915 Ry :3P 003: 3P -17.639226729 Ry :3DD003: 3D* -8.552399894 Ry :3D 003: 3D -8.417904027 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733314805 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949069 0.000000 14883.121721 14889.070790 :RTO002: 2 38.929267 0.000000 34991.547400 35030.476668 :RTO003: 3 135.807432 0.000000 59854.015321 59989.822753 :RTO004: 4 23.398919 0.000000 439.210887 462.609806 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379265 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379884 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000526 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000152 :DIS : CHARGE DISTANCE ( 0.0010959 for atom 1 spin 1) 0.0004273 :BIG check (qbig,qrms,qtot) 0.365D-03 0.433D-03 0.427D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14970 DISTAN 0.0002114 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003442 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.9104 Expected 0.1136 Next 0.0592 All 0.9453 :INFO : Bounds 0.104D+00 0.200D+00 0.169D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.590 RED 0.910 PRED 0.114 NEXT 0.059 :INFO : DMIXM and Projections 0.104D+00 0.592D-01 :DIRP : |BROYD|= 0.509D-03 |PRATT|= 0.389D-03 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.155D-02 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379769 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.129 0.000 0.000 176.129 partial forces :FOR003: 3.ATOM 1.737 0.000 0.000 1.737 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.129 partial forces :FCA003: 3.ATOM 0.000 0.000 1.737 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.129000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.737000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE960:960. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40753E+00 :EFG001: EFG = 0.75686 *10**21 V / m**2 V20 TOT/SRF= 0.65546 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37843 0.00000 0.00000 -0.37843 0.00000 0.00000 0.00000 -0.37843 0.00000 0.00000 -0.37843 0.00000 0.00000 0.00000 0.75686 0.00000 0.00000 0.75686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78196 *10**21 V / m**2 V20 TOT/SRF= -2.40925 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39098 0.00000 0.00000 1.39098 0.00000 0.00000 0.00000 1.39098 0.00000 0.00000 1.39098 0.00000 0.00000 0.00000 -2.78196 0.00000 0.00000 -2.78196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.82742 *10**21 V / m**2 V20 TOT/SRF= -1.58259 -0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91371 0.00000 0.00000 0.91371 0.00000 0.00000 0.00000 0.91371 0.00000 0.00000 0.91371 0.00000 0.00000 0.00000 -1.82742 0.00000 0.00000 -1.82742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54443E+00 :EFG004: EFG = 1.68109 *10**21 V / m**2 V20 TOT/SRF= 1.45586 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84054 0.00000 0.00000 -0.84054 0.00000 0.00000 0.00000 -0.84054 0.00000 0.00000 -0.84054 0.00000 0.00000 0.00000 1.68109 0.00000 0.00000 1.68109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.281 0.000 0.000 782.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.602 0.000 0.000 -142.602 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035006E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035006E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440570E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440570E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637634E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637634E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171134E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171134E-01 :DEN : DENSITY INTEGRALS = -11403.535714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45177 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21503 -0.45177 -0.76326 v5,v5c,v5x -0.36595 0.32814 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78474 -0.59171 v5,v5c,v5x 0.19303 0.78474 -0.59171 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838547 -3.4838547 -3.4791460 -3.4791460 -3.4736214 :EIG00006: -3.4726061 -2.0988049 -2.0987383 -2.0978849 -2.0978564 :EIG00011: -2.0977619 -2.0977619 -2.0977080 -2.0977080 -2.0965096 :EIG00016: -2.0965020 -2.0871746 -2.0825749 -1.3187135 -1.2843246 :EIG00021: -0.7668401 -0.7668401 -0.7626288 -0.7590982 -0.7590982 :EIG00026: -0.7488104 -0.4060260 -0.3169727 0.0157246 0.0183812 :EIG00031: 0.0183812 0.0392374 0.1087635 0.1087635 0.1355101 :EIG00036: 0.1761553 0.2071781 0.2071781 0.2522976 0.2773513 :EIG00041: 0.2773513 0.3555704 0.3924842 0.3948639 0.4220746 :EIG00046: 0.4220746 0.4386998 0.5192056 0.6254212 0.6254212 :EIG00051: 0.6770437 0.6781874 0.7129040 0.7231843 0.8582008 :EIG00056: 0.8864135 0.9141978 0.9265559 0.9313823 0.9534386 :EIG00061: 0.9534386 0.9553762 0.9752552 0.9752552 1.0668665 :EIG00066: 1.0668665 1.0899564 1.1744032 1.2648514 1.2648514 :EIG00071: 1.2708003 1.3248730 1.4000593 1.4472149 1.4521890 :EIG00076: 1.4521890 1.4640845 1.4640845 1.5429005 1.6149956 :EIG00081: 1.6231942 1.7366613 1.7366613 1.7552246 1.8074615 :EIG00086: 1.8136826 1.8136826 1.8223158 1.8752443 1.9959779 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200529 0.240743 2.00000000 :BAN00039: 39 0.215370 0.297387 2.00000000 :BAN00040: 40 0.234292 0.297387 2.00000000 :BAN00041: 41 0.266971 0.324246 2.00000000 :BAN00042: 42 0.298045 0.357246 2.00000000 :BAN00043: 43 0.304797 0.394862 2.00000000 :BAN00044: 44 0.304797 0.399339 2.00000000 :BAN00045: 45 0.357191 0.422253 1.93199392 :BAN00046: 46 0.358412 0.422253 1.90235702 :BAN00047: 47 0.378863 0.521214 0.08610818 :BAN00048: 48 0.378863 0.534062 0.07954087 :BAN00049: 49 0.464258 0.625421 0.00000000 :BAN00050: 50 0.464258 0.625421 0.00000000 :BAN00051: 51 0.662057 0.781310 0.00000000 :BAN00052: 52 0.678187 0.807566 0.00000000 :BAN00053: 53 0.712904 0.835181 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90431 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1893 0.0269 2.1228 4.3118 0.0000 1.3042 1.2690 1.1699 2.4462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1841 0.3709 0.2145 6.1151 0.3390 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.704578 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611210.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5994 0.2168 0.0567 0.3254 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.766757 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807656 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496631 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617149 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164223750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379108960 Ry :2S 001: 2S -59.303698215 Ry :2PP001: 2P* -51.005881126 Ry :2P 001: 2P -50.088460819 Ry :3S 001: 3S -5.972340573 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.959 0.000 0.000 -605.959 :1S 002: 1S -860.201241089 Ry :2S 002: 2S -108.334336569 Ry :2PP002: 2P* -96.690794125 Ry :2P 002: 2P -94.003522280 Ry :3S 002: 3S -13.091669563 Ry :3PP002: 3P* -9.180640621 Ry :3P 002: 3P -8.811601255 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.278 0.000 0.000 144.278 :1S 003: 1S -1169.979276568 Ry :2S 003: 2S -157.590083648 Ry :2PP003: 2P* -143.328321086 Ry :2P 003: 2P -138.300313538 Ry :3S 003: 3S -23.588781522 Ry :3PP003: 3P* -18.410003141 Ry :3P 003: 3P -17.639235016 Ry :3DD003: 3D* -8.552408019 Ry :3D 003: 3D -8.417912173 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733312042 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948889 0.000000 14883.122613 14889.071502 :RTO002: 2 38.929579 0.000000 34991.547567 35030.477146 :RTO003: 3 135.807565 0.000000 59854.015122 59989.822687 :RTO004: 4 23.398898 0.000000 439.210881 462.609779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379351 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966307 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379769 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004545 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000369 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000243 :DIS : CHARGE DISTANCE ( 0.0009735 for atom 1 spin 1) 0.0003723 :BIG check (qbig,qrms,qtot) 0.325D-03 0.380D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14986 DISTAN 0.0001861 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003105 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.8913 Expected 0.0592 Next 0.0752 All 0.9009 :INFO : Bounds 0.115D+00 0.200D+00 0.133D+01 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.519 RED 0.891 PRED 0.059 NEXT 0.075 :INFO : DMIXM and Projections 0.115D+00 0.752D-01 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.374D-03 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.154D-02 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379746 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729545 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.322 0.000 0.000 176.322 partial forces :FOR003: 3.ATOM 1.676 0.000 0.000 1.676 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.322 partial forces :FCA003: 3.ATOM 0.000 0.000 1.676 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.322000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.676000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE961:961. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.75452 *10**21 V / m**2 V20 TOT/SRF= 0.65343 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37726 0.00000 0.00000 -0.37726 0.00000 0.00000 0.00000 -0.37726 0.00000 0.00000 -0.37726 0.00000 0.00000 0.00000 0.75452 0.00000 0.00000 0.75452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78278 *10**21 V / m**2 V20 TOT/SRF= -2.40996 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39139 0.00000 0.00000 1.39139 0.00000 0.00000 0.00000 1.39139 0.00000 0.00000 1.39139 0.00000 0.00000 0.00000 -2.78278 0.00000 0.00000 -2.78278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.82735 *10**21 V / m**2 V20 TOT/SRF= -1.58253 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91368 0.00000 0.00000 0.91368 0.00000 0.00000 0.00000 0.91368 0.00000 0.00000 0.91368 0.00000 0.00000 0.00000 -1.82735 0.00000 0.00000 -1.82735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68090 *10**21 V / m**2 V20 TOT/SRF= 1.45570 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84045 0.00000 0.00000 -0.84045 0.00000 0.00000 0.00000 -0.84045 0.00000 0.00000 -0.84045 0.00000 0.00000 0.00000 1.68090 0.00000 0.00000 1.68090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.000 0.000 0.000 782.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.515 0.000 0.000 -142.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440439E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440439E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637652E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637652E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :DEN : DENSITY INTEGRALS = -11403.534000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45176 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21502 -0.45176 -0.76326 v5,v5c,v5x -0.36595 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78474 -0.59171 v5,v5c,v5x 0.19303 0.78474 -0.59171 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838616 -3.4838616 -3.4791530 -3.4791530 -3.4736083 :EIG00006: -3.4725930 -2.0988132 -2.0987465 -2.0978932 -2.0978647 :EIG00011: -2.0977701 -2.0977701 -2.0977162 -2.0977162 -2.0965178 :EIG00016: -2.0965102 -2.0871809 -2.0825812 -1.3187194 -1.2843305 :EIG00021: -0.7668468 -0.7668468 -0.7626342 -0.7591049 -0.7591049 :EIG00026: -0.7488157 -0.4060197 -0.3169708 0.0157192 0.0183750 :EIG00031: 0.0183750 0.0392312 0.1087577 0.1087577 0.1355146 :EIG00036: 0.1761573 0.2071868 0.2071868 0.2522984 0.2773591 :EIG00041: 0.2773591 0.3555807 0.3924900 0.3948594 0.4220830 :EIG00046: 0.4220830 0.4386946 0.5192042 0.6254224 0.6254224 :EIG00051: 0.6770432 0.6781887 0.7129028 0.7231844 0.8581975 :EIG00056: 0.8864064 0.9141931 0.9265495 0.9313894 0.9534394 :EIG00061: 0.9534394 0.9553736 0.9752539 0.9752539 1.0668640 :EIG00066: 1.0668640 1.0899594 1.1744012 1.2648500 1.2648500 :EIG00071: 1.2707991 1.3248699 1.4000614 1.4472204 1.4521950 :EIG00076: 1.4521950 1.4640822 1.4640822 1.5429090 1.6149955 :EIG00081: 1.6231946 1.7366626 1.7366626 1.7552205 1.8074604 :EIG00086: 1.8136823 1.8136823 1.8223140 1.8752500 1.9959763 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200533 0.240746 2.00000000 :BAN00039: 39 0.215377 0.297396 2.00000000 :BAN00040: 40 0.234295 0.297396 2.00000000 :BAN00041: 41 0.266977 0.324250 2.00000000 :BAN00042: 42 0.298053 0.357257 2.00000000 :BAN00043: 43 0.304799 0.394857 2.00000000 :BAN00044: 44 0.304799 0.399344 2.00000000 :BAN00045: 45 0.357199 0.422262 1.93198057 :BAN00046: 46 0.358418 0.422262 1.90234406 :BAN00047: 47 0.378872 0.521214 0.08611729 :BAN00048: 48 0.378872 0.534061 0.07955808 :BAN00049: 49 0.464259 0.625422 0.00000000 :BAN00050: 50 0.464259 0.625422 0.00000000 :BAN00051: 51 0.662054 0.781311 0.00000000 :BAN00052: 52 0.678189 0.807567 0.00000000 :BAN00053: 53 0.712903 0.835181 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90432 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1893 0.0269 2.1228 4.3118 0.0000 1.3042 1.2690 1.1700 2.4461 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1841 0.3709 0.2145 6.1150 0.3390 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.711067 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611210.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5994 0.2168 0.0567 0.3254 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.767057 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807735 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496631 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617121 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164442121 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379163462 Ry :2S 001: 2S -59.303734750 Ry :2PP001: 2P* -51.005920332 Ry :2P 001: 2P -50.088499780 Ry :3S 001: 3S -5.972342290 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.782 0.000 0.000 -605.782 :1S 002: 1S -860.201259501 Ry :2S 002: 2S -108.334351207 Ry :2PP002: 2P* -96.690809391 Ry :2P 002: 2P -94.003537464 Ry :3S 002: 3S -13.091678268 Ry :3PP002: 3P* -9.180649306 Ry :3P 002: 3P -8.811609851 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.192 0.000 0.000 144.192 :1S 003: 1S -1169.979277572 Ry :2S 003: 2S -157.590085657 Ry :2PP003: 2P* -143.328322909 Ry :2P 003: 2P -138.300315394 Ry :3S 003: 3S -23.588785645 Ry :3PP003: 3P* -18.410007241 Ry :3P 003: 3P -17.639239168 Ry :3DD003: 3D* -8.552412086 Ry :3D 003: 3D -8.417916259 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733315103 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948740 0.000000 14883.123365 14889.072105 :RTO002: 2 38.929708 0.000000 34991.547811 35030.477519 :RTO003: 3 135.807604 0.000000 59854.014987 59989.822591 :RTO004: 4 23.398887 0.000000 439.210876 462.609762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379746 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000301 :DIS : CHARGE DISTANCE ( 0.0008693 for atom 1 spin 1) 0.0003353 :BIG check (qbig,qrms,qtot) 0.290D-03 0.341D-03 0.335D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14991 DISTAN 0.0001688 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002767 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.8992 Expected 0.0752 Next 0.0842 All 0.8922 :INFO : Bounds 0.129D+00 0.200D+00 0.119D+01 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 4.444 RED 0.899 PRED 0.075 NEXT 0.084 :INFO : DMIXM and Projections 0.129D+00 0.842D-01 :DIRP : |BROYD|= 0.529D-04 |PRATT|= 0.374D-03 ANGLE= 137.9 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.154D-02 ANGLE= 156.2 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898587 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177337 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379753 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.218 0.000 0.000 176.218 partial forces :FOR003: 3.ATOM 1.677 0.000 0.000 1.677 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.218 partial forces :FCA003: 3.ATOM 0.000 0.000 1.677 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.218000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.677000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE962:962. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40754E+00 :EFG001: EFG = 0.75475 *10**21 V / m**2 V20 TOT/SRF= 0.65363 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37737 0.00000 0.00000 -0.37737 0.00000 0.00000 0.00000 -0.37737 0.00000 0.00000 -0.37737 0.00000 0.00000 0.00000 0.75475 0.00000 0.00000 0.75475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78277 *10**21 V / m**2 V20 TOT/SRF= -2.40995 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39139 0.00000 0.00000 1.39139 0.00000 0.00000 0.00000 1.39139 0.00000 0.00000 1.39139 0.00000 0.00000 0.00000 -2.78277 0.00000 0.00000 -2.78277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.82731 *10**21 V / m**2 V20 TOT/SRF= -1.58250 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91366 0.00000 0.00000 0.91366 0.00000 0.00000 0.00000 0.91366 0.00000 0.00000 0.91366 0.00000 0.00000 0.00000 -1.82731 0.00000 0.00000 -1.82731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68093 *10**21 V / m**2 V20 TOT/SRF= 1.45573 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84046 0.00000 0.00000 -0.84046 0.00000 0.00000 0.00000 -0.84046 0.00000 0.00000 -0.84046 0.00000 0.00000 0.00000 1.68093 0.00000 0.00000 1.68093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.039 0.000 0.000 782.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.522 0.000 0.000 -142.522 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637646E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171121E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171121E-01 :DEN : DENSITY INTEGRALS = -11403.534340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45176 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21502 -0.45176 -0.76326 v5,v5c,v5x -0.36595 0.32814 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78474 -0.59171 v5,v5c,v5x 0.19303 0.78474 -0.59171 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838602 -3.4838602 -3.4791516 -3.4791516 -3.4736103 :EIG00006: -3.4725950 -2.0988122 -2.0987456 -2.0978923 -2.0978638 :EIG00011: -2.0977692 -2.0977692 -2.0977153 -2.0977153 -2.0965168 :EIG00016: -2.0965093 -2.0871794 -2.0825797 -1.3187178 -1.2843289 :EIG00021: -0.7668453 -0.7668453 -0.7626329 -0.7591034 -0.7591034 :EIG00026: -0.7488144 -0.4060212 -0.3169714 0.0157206 0.0183766 :EIG00031: 0.0183766 0.0392328 0.1087592 0.1087592 0.1355136 :EIG00036: 0.1761568 0.2071851 0.2071851 0.2522981 0.2773574 :EIG00041: 0.2773574 0.3555789 0.3924890 0.3948602 0.4220814 :EIG00046: 0.4220814 0.4386955 0.5192044 0.6254221 0.6254221 :EIG00051: 0.6770434 0.6781884 0.7129030 0.7231843 0.8581982 :EIG00056: 0.8864079 0.9141940 0.9265508 0.9313881 0.9534392 :EIG00061: 0.9534392 0.9553742 0.9752542 0.9752542 1.0668646 :EIG00066: 1.0668646 1.0899588 1.1744017 1.2648503 1.2648503 :EIG00071: 1.2707993 1.3248707 1.4000607 1.4472191 1.4521938 :EIG00076: 1.4521938 1.4640827 1.4640827 1.5429073 1.6149955 :EIG00081: 1.6231945 1.7366623 1.7366623 1.7552213 1.8074606 :EIG00086: 1.8136823 1.8136823 1.8223144 1.8752489 1.9959767 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200532 0.240745 2.00000000 :BAN00039: 39 0.215376 0.297394 2.00000000 :BAN00040: 40 0.234294 0.297394 2.00000000 :BAN00041: 41 0.266976 0.324249 2.00000000 :BAN00042: 42 0.298052 0.357255 2.00000000 :BAN00043: 43 0.304799 0.394858 2.00000000 :BAN00044: 44 0.304799 0.399343 2.00000000 :BAN00045: 45 0.357197 0.422260 1.93198286 :BAN00046: 46 0.358417 0.422260 1.90234647 :BAN00047: 47 0.378870 0.521214 0.08611559 :BAN00048: 48 0.378870 0.534061 0.07955508 :BAN00049: 49 0.464259 0.625422 0.00000000 :BAN00050: 50 0.464259 0.625422 0.00000000 :BAN00051: 51 0.662055 0.781311 0.00000000 :BAN00052: 52 0.678188 0.807567 0.00000000 :BAN00053: 53 0.712903 0.835181 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90432 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1893 0.0269 2.1228 4.3118 0.0000 1.3042 1.2690 1.1700 2.4461 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1841 0.3709 0.2145 6.1150 0.3390 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.709979 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611210.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0055 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5994 0.2168 0.0567 0.3254 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.766980 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807708 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496631 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617127 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164401944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379152335 Ry :2S 001: 2S -59.303727129 Ry :2PP001: 2P* -51.005912181 Ry :2P 001: 2P -50.088491679 Ry :3S 001: 3S -5.972341744 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.805 0.000 0.000 -605.805 :1S 002: 1S -860.201257316 Ry :2S 002: 2S -108.334349598 Ry :2PP002: 2P* -96.690807694 Ry :2P 002: 2P -94.003535778 Ry :3S 002: 3S -13.091677257 Ry :3PP002: 3P* -9.180648295 Ry :3P 002: 3P -8.811608846 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.200 0.000 0.000 144.200 :1S 003: 1S -1169.979276674 Ry :2S 003: 2S -157.590084623 Ry :2PP003: 2P* -143.328321901 Ry :2P 003: 2P -138.300314381 Ry :3S 003: 3S -23.588784323 Ry :3PP003: 3P* -18.410005923 Ry :3P 003: 3P -17.639237843 Ry :3DD003: 3D* -8.552410774 Ry :3D 003: 3D -8.417914945 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733313815 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948769 0.000000 14883.123175 14889.071944 :RTO002: 2 38.929688 0.000000 34991.547765 35030.477452 :RTO003: 3 135.807591 0.000000 59854.014997 59989.822588 :RTO004: 4 23.398888 0.000000 439.210876 462.609764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172842 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379397 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898587 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177337 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379753 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000303 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000295 :DIS : CHARGE DISTANCE ( 0.0008911 for atom 1 spin 1) 0.0003429 :BIG check (qbig,qrms,qtot) 0.297D-03 0.349D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14989 DISTAN 0.0001721 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 1.0216 Expected 0.0842 Next 0.0903 All 1.0233 :INFO : Bounds 0.126D+00 0.200D+00 0.111D+01 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 4.369 RED 1.022 PRED 0.084 NEXT 0.090 :INFO : DMIXM and Projections 0.126D+00 0.903D-01 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.366D-03 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.859D-03 |PRATT|= 0.154D-02 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379708 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.234 0.000 0.000 176.234 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 1.678 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.234 partial forces :FCA003: 3.ATOM 0.000 0.000 1.678 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.234000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.678000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE963:963. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40757E+00 :EFG001: EFG = 0.75399 *10**21 V / m**2 V20 TOT/SRF= 0.65298 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37700 0.00000 0.00000 -0.37700 0.00000 0.00000 0.00000 -0.37700 0.00000 0.00000 -0.37700 0.00000 0.00000 0.00000 0.75399 0.00000 0.00000 0.75399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78232 *10**21 V / m**2 V20 TOT/SRF= -2.40956 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39116 0.00000 0.00000 1.39116 0.00000 0.00000 0.00000 1.39116 0.00000 0.00000 1.39116 0.00000 0.00000 0.00000 -2.78232 0.00000 0.00000 -2.78232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.82759 *10**21 V / m**2 V20 TOT/SRF= -1.58274 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91379 0.00000 0.00000 0.91379 0.00000 0.00000 0.00000 0.91379 0.00000 0.00000 0.91379 0.00000 0.00000 0.00000 -1.82759 0.00000 0.00000 -1.82759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68078 *10**21 V / m**2 V20 TOT/SRF= 1.45560 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 1.68078 0.00000 0.00000 1.68078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.703 0.000 0.000 781.703 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.489 0.000 0.000 -142.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034601E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440350E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637693E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637693E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171103E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171103E-01 :DEN : DENSITY INTEGRALS = -11403.532251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21500 -0.45174 -0.76326 v5,v5c,v5x -0.36596 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59171 v5,v5c,v5x 0.19304 0.78474 -0.59171 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838684 -3.4838684 -3.4791599 -3.4791599 -3.4736020 :EIG00006: -3.4725868 -2.0988145 -2.0987478 -2.0978946 -2.0978661 :EIG00011: -2.0977719 -2.0977719 -2.0977181 -2.0977181 -2.0965198 :EIG00016: -2.0965122 -2.0871900 -2.0825903 -1.3187290 -1.2843401 :EIG00021: -0.7668562 -0.7668562 -0.7626420 -0.7591143 -0.7591143 :EIG00026: -0.7488234 -0.4060108 -0.3169660 0.0157108 0.0183654 :EIG00031: 0.0183654 0.0392216 0.1087482 0.1087482 0.1355194 :EIG00036: 0.1761604 0.2071949 0.2071949 0.2523009 0.2773677 :EIG00041: 0.2773677 0.3555881 0.3924935 0.3948560 0.4220899 :EIG00046: 0.4220899 0.4386908 0.5192029 0.6254236 0.6254236 :EIG00051: 0.6770418 0.6781904 0.7129021 0.7231859 0.8581931 :EIG00056: 0.8863975 0.9141876 0.9265414 0.9313955 0.9534407 :EIG00061: 0.9534407 0.9553695 0.9752520 0.9752520 1.0668611 :EIG00066: 1.0668611 1.0899616 1.1743992 1.2648481 1.2648481 :EIG00071: 1.2707990 1.3248654 1.4000652 1.4472279 1.4522009 :EIG00076: 1.4522009 1.4640792 1.4640792 1.5429185 1.6149960 :EIG00081: 1.6231951 1.7366640 1.7366640 1.7552156 1.8074593 :EIG00086: 1.8136823 1.8136823 1.8223117 1.8752549 1.9959736 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200540 0.240751 2.00000000 :BAN00039: 39 0.215385 0.297406 2.00000000 :BAN00040: 40 0.234299 0.297406 2.00000000 :BAN00041: 41 0.266984 0.324253 2.00000000 :BAN00042: 42 0.298060 0.357264 2.00000000 :BAN00043: 43 0.304800 0.394854 2.00000000 :BAN00044: 44 0.304800 0.399347 2.00000000 :BAN00045: 45 0.357204 0.422269 1.93197152 :BAN00046: 46 0.358422 0.422269 1.90233352 :BAN00047: 47 0.378877 0.521214 0.08612516 :BAN00048: 48 0.378877 0.534060 0.07956979 :BAN00049: 49 0.464259 0.625424 0.00000000 :BAN00050: 50 0.464259 0.625424 0.00000000 :BAN00051: 51 0.662051 0.781311 0.00000000 :BAN00052: 52 0.678190 0.807568 0.00000000 :BAN00053: 53 0.712902 0.835180 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90432 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1893 0.0269 2.1228 4.3118 0.0000 1.3042 1.2691 1.1700 2.4460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3709 0.2145 6.1151 0.3390 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.715311 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611210.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0567 0.3254 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.767316 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807906 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496633 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617086 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164645082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379220398 Ry :2S 001: 2S -59.303774747 Ry :2PP001: 2P* -51.005962953 Ry :2P 001: 2P -50.088542161 Ry :3S 001: 3S -5.972346404 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.621 0.000 0.000 -605.621 :1S 002: 1S -860.201264754 Ry :2S 002: 2S -108.334354639 Ry :2PP002: 2P* -96.690813081 Ry :2P 002: 2P -94.003541118 Ry :3S 002: 3S -13.091680242 Ry :3PP002: 3P* -9.180651266 Ry :3P 002: 3P -8.811611789 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.177 0.000 0.000 144.177 :1S 003: 1S -1169.979285326 Ry :2S 003: 2S -157.590093822 Ry :2PP003: 2P* -143.328330989 Ry :2P 003: 2P -138.300323488 Ry :3S 003: 3S -23.588794751 Ry :3PP003: 3P* -18.410016332 Ry :3P 003: 3P -17.639248278 Ry :3DD003: 3D* -8.552421142 Ry :3D 003: 3D -8.417925322 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733323120 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948600 0.000000 14883.124486 14889.073086 :RTO002: 2 38.929757 0.000000 34991.548061 35030.477817 :RTO003: 3 135.807688 0.000000 59854.015017 59989.822706 :RTO004: 4 23.398882 0.000000 439.210874 462.609757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531470 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172921 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379470 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966328 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379708 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003903 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000215 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000338 :DIS : CHARGE DISTANCE ( 0.0007584 for atom 1 spin 1) 0.0003010 :BIG check (qbig,qrms,qtot) 0.253D-03 0.302D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14999 DISTAN 0.0001561 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002494 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.8938 Expected 0.0903 Next 0.1387 All 0.8819 :INFO : Bounds 0.143D+00 0.200D+00 0.721D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 4.296 RED 0.894 PRED 0.090 NEXT 0.139 :INFO : DMIXM and Projections 0.143D+00 0.139D+00 :DIRP : |BROYD|= 0.848D-03 |PRATT|= 0.370D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.324D-02 |PRATT|= 0.154D-02 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1899659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527734 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379639 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.082 0.000 0.000 176.082 partial forces :FOR003: 3.ATOM 1.688 0.000 0.000 1.688 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.082 partial forces :FCA003: 3.ATOM 0.000 0.000 1.688 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.082000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.688000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE964:964. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.74543 *10**21 V / m**2 V20 TOT/SRF= 0.64556 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37272 0.00000 0.00000 -0.37272 0.00000 0.00000 0.00000 -0.37272 0.00000 0.00000 -0.37272 0.00000 0.00000 0.00000 0.74543 0.00000 0.00000 0.74543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78446 *10**21 V / m**2 V20 TOT/SRF= -2.41142 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39223 0.00000 0.00000 1.39223 0.00000 0.00000 0.00000 1.39223 0.00000 0.00000 1.39223 0.00000 0.00000 0.00000 -2.78446 0.00000 0.00000 -2.78446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.82866 *10**21 V / m**2 V20 TOT/SRF= -1.58366 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91433 0.00000 0.00000 0.91433 0.00000 0.00000 0.00000 0.91433 0.00000 0.00000 0.91433 0.00000 0.00000 0.00000 -1.82866 0.00000 0.00000 -1.82866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68032 *10**21 V / m**2 V20 TOT/SRF= 1.45520 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68032 0.00000 0.00000 1.68032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.976 0.000 0.000 780.976 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.325 0.000 0.000 -142.325 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439643E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637747E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637747E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :DEN : DENSITY INTEGRALS = -11403.525649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45170 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21496 -0.45170 -0.76326 v5,v5c,v5x -0.36599 0.32810 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78475 -0.59171 v5,v5c,v5x 0.19304 0.78475 -0.59171 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838980 -3.4838980 -3.4791899 -3.4791899 -3.4735585 :EIG00006: -3.4725433 -2.0988412 -2.0987745 -2.0979215 -2.0978930 :EIG00011: -2.0977988 -2.0977988 -2.0977449 -2.0977449 -2.0965466 :EIG00016: -2.0965390 -2.0872132 -2.0826133 -1.3187602 -1.2843716 :EIG00021: -0.7668809 -0.7668809 -0.7626613 -0.7591389 -0.7591389 :EIG00026: -0.7488425 -0.4059904 -0.3169610 0.0156832 0.0183344 :EIG00031: 0.0183344 0.0391903 0.1087173 0.1087173 0.1355340 :EIG00036: 0.1761639 0.2072238 0.2072238 0.2523005 0.2773933 :EIG00041: 0.2773933 0.3556238 0.3925135 0.3948351 0.4221174 :EIG00046: 0.4221174 0.4386683 0.5191959 0.6254264 0.6254264 :EIG00051: 0.6770399 0.6781936 0.7128988 0.7231839 0.8581809 :EIG00056: 0.8863721 0.9141693 0.9265183 0.9314195 0.9534435 :EIG00061: 0.9534435 0.9553576 0.9752472 0.9752472 1.0668508 :EIG00066: 1.0668508 1.0899719 1.1743916 1.2648417 1.2648417 :EIG00071: 1.2707949 1.3248522 1.4000723 1.4472482 1.4522216 :EIG00076: 1.4522216 1.4640684 1.4640684 1.5429475 1.6149966 :EIG00081: 1.6231966 1.7366686 1.7366686 1.7552002 1.8074552 :EIG00086: 1.8136799 1.8136799 1.8223061 1.8752746 1.9959653 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200554 0.240762 2.00000000 :BAN00039: 39 0.215409 0.297437 2.00000000 :BAN00040: 40 0.234307 0.297437 2.00000000 :BAN00041: 41 0.267004 0.324263 2.00000000 :BAN00042: 42 0.298086 0.357300 2.00000000 :BAN00043: 43 0.304805 0.394833 2.00000000 :BAN00044: 44 0.304805 0.399365 2.00000000 :BAN00045: 45 0.357229 0.422296 1.93192517 :BAN00046: 46 0.358442 0.422296 1.90228749 :BAN00047: 47 0.378905 0.521214 0.08615673 :BAN00048: 48 0.378905 0.534053 0.07963061 :BAN00049: 49 0.464260 0.625426 0.00000000 :BAN00050: 50 0.464260 0.625426 0.00000000 :BAN00051: 51 0.662042 0.781313 0.00000000 :BAN00052: 52 0.678194 0.807570 0.00000000 :BAN00053: 53 0.712899 0.835178 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90433 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1893 0.0269 2.1228 4.3117 0.0000 1.3041 1.2693 1.1702 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3709 0.2146 6.1150 0.3390 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.738741 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.768228 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808373 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496644 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616958 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165651999 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379423130 Ry :2S 001: 2S -59.303913252 Ry :2PP001: 2P* -51.006111071 Ry :2P 001: 2P -50.088689401 Ry :3S 001: 3S -5.972357214 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.204 0.000 0.000 -605.204 :1S 002: 1S -860.201310891 Ry :2S 002: 2S -108.334391753 Ry :2PP002: 2P* -96.690851542 Ry :2P 002: 2P -94.003579401 Ry :3S 002: 3S -13.091708371 Ry :3PP002: 3P* -9.180679361 Ry :3P 002: 3P -8.811639757 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.020 0.000 0.000 144.020 :1S 003: 1S -1169.979299562 Ry :2S 003: 2S -157.590109809 Ry :2PP003: 2P* -143.328346656 Ry :2P 003: 2P -138.300339210 Ry :3S 003: 3S -23.588814268 Ry :3PP003: 3P* -18.410035811 Ry :3P 003: 3P -17.639267845 Ry :3DD003: 3D* -8.552440572 Ry :3D 003: 3D -8.417944783 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733357712 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948063 0.000000 14883.127778 14889.075841 :RTO002: 2 38.930278 0.000000 34991.548752 35030.479030 :RTO003: 3 135.807840 0.000000 59854.014898 59989.822738 :RTO004: 4 23.398899 0.000000 439.210877 462.609776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173559 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379635 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1899659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527734 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379639 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002389 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000100 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0003718 for atom 1 spin 1) 0.0001631 :BIG check (qbig,qrms,qtot) 0.124D-03 0.157D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0000979 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001341 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.5843 Expected 0.1387 Next 0.1358 All 0.5429 :INFO : Bounds 0.263D+00 0.200D+00 0.737D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.137 RED 0.584 PRED 0.139 NEXT 0.136 :INFO : DMIXM and Projections 0.200D+00 0.136D+00 :DIRP : |BROYD|= 0.273D-03 |PRATT|= 0.313D-03 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.928D-03 |PRATT|= 0.117D-02 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1899706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379720 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729508 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.772 0.000 0.000 175.772 partial forces :FOR003: 3.ATOM 1.695 0.000 0.000 1.695 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.772 partial forces :FCA003: 3.ATOM 0.000 0.000 1.695 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.772000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.695000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE965:965. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.73716 *10**21 V / m**2 V20 TOT/SRF= 0.63840 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36858 0.00000 0.00000 -0.36858 0.00000 0.00000 0.00000 -0.36858 0.00000 0.00000 -0.36858 0.00000 0.00000 0.00000 0.73716 0.00000 0.00000 0.73716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78853 *10**21 V / m**2 V20 TOT/SRF= -2.41494 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39426 0.00000 0.00000 1.39426 0.00000 0.00000 0.00000 1.39426 0.00000 0.00000 1.39426 0.00000 0.00000 0.00000 -2.78853 0.00000 0.00000 -2.78853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83040 *10**21 V / m**2 V20 TOT/SRF= -1.58517 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91520 0.00000 0.00000 0.91520 0.00000 0.00000 0.00000 0.91520 0.00000 0.00000 0.91520 0.00000 0.00000 0.00000 -1.83040 0.00000 0.00000 -1.83040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68040 *10**21 V / m**2 V20 TOT/SRF= 1.45527 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84020 0.00000 0.00000 -0.84020 0.00000 0.00000 0.00000 -0.84020 0.00000 0.00000 -0.84020 0.00000 0.00000 0.00000 1.68040 0.00000 0.00000 1.68040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.047 0.000 0.000 781.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.263 0.000 0.000 -142.263 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438672E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637681E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637681E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171053E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171053E-01 :DEN : DENSITY INTEGRALS = -11403.524414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45171 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21497 -0.45171 -0.76326 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839061 -3.4839061 -3.4791981 -3.4791981 -3.4735338 :EIG00006: -3.4725186 -2.0988584 -2.0987918 -2.0979388 -2.0979103 :EIG00011: -2.0978142 -2.0978142 -2.0977604 -2.0977604 -2.0965614 :EIG00016: -2.0965538 -2.0872111 -2.0826111 -1.3187704 -1.2843826 :EIG00021: -0.7668800 -0.7668800 -0.7626582 -0.7591379 -0.7591379 :EIG00026: -0.7488398 -0.4059960 -0.3169695 0.0156741 0.0183254 :EIG00031: 0.0183254 0.0391804 0.1087069 0.1087069 0.1355344 :EIG00036: 0.1761583 0.2072283 0.2072283 0.2522938 0.2773934 :EIG00041: 0.2773934 0.3556383 0.3925231 0.3948250 0.4221244 :EIG00046: 0.4221244 0.4386586 0.5191916 0.6254254 0.6254254 :EIG00051: 0.6770415 0.6781907 0.7128976 0.7231786 0.8581807 :EIG00056: 0.8863710 0.9141658 0.9265173 0.9314236 0.9534423 :EIG00061: 0.9534423 0.9553555 0.9752475 0.9752475 1.0668479 :EIG00066: 1.0668479 1.0899739 1.1743898 1.2648391 1.2648391 :EIG00071: 1.2707920 1.3248498 1.4000688 1.4472466 1.4522241 :EIG00076: 1.4522241 1.4640641 1.4640641 1.5429493 1.6149961 :EIG00081: 1.6231960 1.7366680 1.7366680 1.7551982 1.8074531 :EIG00086: 1.8136762 1.8136762 1.8223068 1.8752781 1.9959617 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200551 0.240757 2.00000000 :BAN00039: 39 0.215411 0.297439 2.00000000 :BAN00040: 40 0.234306 0.297439 2.00000000 :BAN00041: 41 0.267003 0.324262 2.00000000 :BAN00042: 42 0.298091 0.357314 2.00000000 :BAN00043: 43 0.304806 0.394823 2.00000000 :BAN00044: 44 0.304806 0.399374 2.00000000 :BAN00045: 45 0.357238 0.422303 1.93190592 :BAN00046: 46 0.358450 0.422303 1.90227303 :BAN00047: 47 0.378916 0.521214 0.08616408 :BAN00048: 48 0.378916 0.534049 0.07965697 :BAN00049: 49 0.464259 0.625425 0.00000000 :BAN00050: 50 0.464259 0.625425 0.00000000 :BAN00051: 51 0.662040 0.781314 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712898 0.835177 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90434 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1892 0.0269 2.1228 4.3117 0.0000 1.3040 1.2694 1.1703 2.4456 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3709 0.2146 6.1150 0.3390 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.748964 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.768101 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808493 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496657 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616929 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166065252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379439918 Ry :2S 001: 2S -59.303923942 Ry :2PP001: 2P* -51.006122538 Ry :2P 001: 2P -50.088700797 Ry :3S 001: 3S -5.972354897 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.270 0.000 0.000 -605.270 :1S 002: 1S -860.201320049 Ry :2S 002: 2S -108.334402506 Ry :2PP002: 2P* -96.690861929 Ry :2P 002: 2P -94.003589837 Ry :3S 002: 3S -13.091724575 Ry :3PP002: 3P* -9.180695555 Ry :3P 002: 3P -8.811656026 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.967 0.000 0.000 143.967 :1S 003: 1S -1169.979303391 Ry :2S 003: 2S -157.590112112 Ry :2PP003: 2P* -143.328349277 Ry :2P 003: 2P -138.300341777 Ry :3S 003: 3S -23.588812822 Ry :3PP003: 3P* -18.410034422 Ry :3P 003: 3P -17.639266378 Ry :3DD003: 3D* -8.552439321 Ry :3D 003: 3D -8.417943505 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733380986 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947952 0.000000 14883.127890 14889.075842 :RTO002: 2 38.930612 0.000000 34991.548459 35030.479071 :RTO003: 3 135.807770 0.000000 59854.015041 59989.822811 :RTO004: 4 23.398955 0.000000 439.210893 462.609848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861928 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379611 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1899706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379720 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001686 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000097 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000067 :DIS : CHARGE DISTANCE ( 0.0003148 for atom 1 spin 1) 0.0001250 :BIG check (qbig,qrms,qtot) 0.105D-03 0.126D-03 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15021 DISTAN 0.0000743 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001044 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.7688 Expected 0.1358 Next 0.3091 All 0.7771 :INFO : Bounds 0.257D+00 0.200D+00 0.324D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.088 RED 0.769 PRED 0.136 NEXT 0.309 :INFO : DMIXM and Projections 0.200D+00 0.309D+00 :DIRP : |BROYD|= 0.705D-03 |PRATT|= 0.235D-03 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.283D-02 |PRATT|= 0.906D-03 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174936 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379747 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729489 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.777 0.000 0.000 175.777 partial forces :FOR003: 3.ATOM 1.704 0.000 0.000 1.704 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.777 partial forces :FCA003: 3.ATOM 0.000 0.000 1.704 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.777000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.704000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE966:966. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.72212 *10**21 V / m**2 V20 TOT/SRF= 0.62537 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36106 0.00000 0.00000 -0.36106 0.00000 0.00000 0.00000 -0.36106 0.00000 0.00000 -0.36106 0.00000 0.00000 0.00000 0.72212 0.00000 0.00000 0.72212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79518 *10**21 V / m**2 V20 TOT/SRF= -2.42070 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39759 0.00000 0.00000 1.39759 0.00000 0.00000 0.00000 1.39759 0.00000 0.00000 1.39759 0.00000 0.00000 0.00000 -2.79518 0.00000 0.00000 -2.79518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83348 *10**21 V / m**2 V20 TOT/SRF= -1.58784 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91674 0.00000 0.00000 0.91674 0.00000 0.00000 0.00000 0.91674 0.00000 0.00000 0.91674 0.00000 0.00000 0.00000 -1.83348 0.00000 0.00000 -1.83348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68029 *10**21 V / m**2 V20 TOT/SRF= 1.45517 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68029 0.00000 0.00000 1.68029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.617 0.000 0.000 780.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.123 0.000 0.000 -142.123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031999E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437051E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637681E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637681E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171034E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171034E-01 :DEN : DENSITY INTEGRALS = -11403.519461 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45169 -0.76326 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839288 -3.4839288 -3.4792210 -3.4792210 -3.4734770 :EIG00006: -3.4724617 -2.0988907 -2.0988241 -2.0979712 -2.0979427 :EIG00011: -2.0978444 -2.0978444 -2.0977905 -2.0977905 -2.0965907 :EIG00016: -2.0965831 -2.0872274 -2.0826272 -1.3187990 -1.2844118 :EIG00021: -0.7668984 -0.7668984 -0.7626700 -0.7591563 -0.7591563 :EIG00026: -0.7488519 -0.4059874 -0.3169741 0.0156484 0.0182978 :EIG00031: 0.0182978 0.0391518 0.1086786 0.1086786 0.1355452 :EIG00036: 0.1761573 0.2072534 0.2072534 0.2522900 0.2774115 :EIG00041: 0.2774115 0.3556781 0.3925473 0.3948052 0.4221516 :EIG00046: 0.4221516 0.4386381 0.5191830 0.6254276 0.6254276 :EIG00051: 0.6770411 0.6781895 0.7128935 0.7231740 0.8581712 :EIG00056: 0.8863509 0.9141493 0.9264988 0.9314428 0.9534425 :EIG00061: 0.9534425 0.9553449 0.9752436 0.9752436 1.0668376 :EIG00066: 1.0668376 1.0899816 1.1743830 1.2648315 1.2648315 :EIG00071: 1.2707868 1.3248369 1.4000712 1.4472584 1.4522404 :EIG00076: 1.4522404 1.4640523 1.4640523 1.5429712 1.6149954 :EIG00081: 1.6231962 1.7366698 1.7366698 1.7551861 1.8074478 :EIG00086: 1.8136706 1.8136706 1.8223023 1.8752933 1.9959515 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200558 0.240760 2.00000000 :BAN00039: 39 0.215431 0.297464 2.00000000 :BAN00040: 40 0.234312 0.297464 2.00000000 :BAN00041: 41 0.267015 0.324271 2.00000000 :BAN00042: 42 0.298116 0.357354 2.00000000 :BAN00043: 43 0.304812 0.394803 2.00000000 :BAN00044: 44 0.304812 0.399395 2.00000000 :BAN00045: 45 0.357267 0.422330 1.93185569 :BAN00046: 46 0.358474 0.422330 1.90222870 :BAN00047: 47 0.378949 0.521215 0.08619802 :BAN00048: 48 0.378949 0.534041 0.07972102 :BAN00049: 49 0.464263 0.625428 0.00000000 :BAN00050: 50 0.464263 0.625428 0.00000000 :BAN00051: 51 0.662031 0.781315 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712894 0.835175 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3117 0.0000 1.3038 1.2697 1.1704 2.4452 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3708 0.2146 6.1149 0.3390 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.774230 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818303 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5997 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.768543 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809015 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496672 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616847 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166995162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6502688741 = 26.240270083 sum_i Sigma_oo(i)*n(i)/2= 82.3353713689 *n/2= 82.3604134113 :EORB -0.692378537084 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379546778 Ry :2S 001: 2S -59.304001220 Ry :2PP001: 2P* -51.006204374 Ry :2P 001: 2P -50.088782212 Ry :3S 001: 3S -5.972355005 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.065 0.000 0.000 -605.065 :1S 002: 1S -860.201352453 Ry :2S 002: 2S -108.334431812 Ry :2PP002: 2P* -96.690891523 Ry :2P 002: 2P -94.003619394 Ry :3S 002: 3S -13.091756291 Ry :3PP002: 3P* -9.180727248 Ry :3P 002: 3P -8.811687754 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.847 0.000 0.000 143.847 :1S 003: 1S -1169.979324067 Ry :2S 003: 2S -157.590131730 Ry :2PP003: 2P* -143.328369122 Ry :2P 003: 2P -138.300361585 Ry :3S 003: 3S -23.588829642 Ry :3PP003: 3P* -18.410051285 Ry :3P 003: 3P -17.639283184 Ry :3DD003: 3D* -8.552456294 Ry :3D 003: 3D -8.417960457 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733417735 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947496 0.000000 14883.129517 14889.077013 :RTO002: 2 38.931258 0.000000 34991.548399 35030.479657 :RTO003: 3 135.807876 0.000000 59854.015153 59989.823029 :RTO004: 4 23.399013 0.000000 439.210902 462.609915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1862499 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174945 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379737 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174936 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379747 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000096 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0001097 for atom 1 spin 1) 0.0000349 :BIG check (qbig,qrms,qtot) 0.366D-04 0.392D-04 0.349D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15031 DISTAN 0.0000197 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000245 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.2506 Expected 0.3091 Next 0.5750 All 0.2369 :INFO : Bounds 0.400D+00 0.200D+00 0.174D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.251 PRED 0.309 NEXT 0.575 :INFO : DMIXM and Projections 0.174D+00 0.575D+00 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.536D-04 ANGLE= 17.2 DEGREES :DIRB : |BROYD|= 0.570D-03 |PRATT|= 0.187D-03 ANGLE= 9.2 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528465 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174983 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379749 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729445 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.552 0.000 0.000 175.552 partial forces :FOR003: 3.ATOM 1.724 0.000 0.000 1.724 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.552 partial forces :FCA003: 3.ATOM 0.000 0.000 1.724 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.552000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.724000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE967:967. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.71932 *10**21 V / m**2 V20 TOT/SRF= 0.62295 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35966 0.00000 0.00000 -0.35966 0.00000 0.00000 0.00000 -0.35966 0.00000 0.00000 -0.35966 0.00000 0.00000 0.00000 0.71932 0.00000 0.00000 0.71932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79771 *10**21 V / m**2 V20 TOT/SRF= -2.42289 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39885 0.00000 0.00000 1.39885 0.00000 0.00000 0.00000 1.39885 0.00000 0.00000 1.39885 0.00000 0.00000 0.00000 -2.79771 0.00000 0.00000 -2.79771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83464 *10**21 V / m**2 V20 TOT/SRF= -1.58884 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91732 0.00000 0.00000 0.91732 0.00000 0.00000 0.00000 0.91732 0.00000 0.00000 0.91732 0.00000 0.00000 0.00000 -1.83464 0.00000 0.00000 -1.83464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68042 *10**21 V / m**2 V20 TOT/SRF= 1.45529 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 1.68042 0.00000 0.00000 1.68042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.443 0.000 0.000 780.443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.196 0.000 0.000 -142.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637715E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637715E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :DEN : DENSITY INTEGRALS = -11403.519212 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45169 -0.76325 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839404 -3.4839404 -3.4792328 -3.4792328 -3.4734842 :EIG00006: -3.4724690 -2.0988905 -2.0988239 -2.0979709 -2.0979424 :EIG00011: -2.0978431 -2.0978431 -2.0977892 -2.0977892 -2.0965891 :EIG00016: -2.0965816 -2.0872317 -2.0826315 -1.3187967 -1.2844093 :EIG00021: -0.7669030 -0.7669030 -0.7626728 -0.7591610 -0.7591610 :EIG00026: -0.7488544 -0.4059862 -0.3169740 0.0156493 0.0182995 :EIG00031: 0.0182995 0.0391533 0.1086809 0.1086809 0.1355436 :EIG00036: 0.1761543 0.2072495 0.2072495 0.2522818 0.2774093 :EIG00041: 0.2774093 0.3556715 0.3925412 0.3947946 0.4221469 :EIG00046: 0.4221469 0.4386269 0.5191809 0.6254235 0.6254235 :EIG00051: 0.6770376 0.6781887 0.7128916 0.7231708 0.8581689 :EIG00056: 0.8863470 0.9141470 0.9264949 0.9314401 0.9534413 :EIG00061: 0.9534413 0.9553432 0.9752420 0.9752420 1.0668358 :EIG00066: 1.0668358 1.0899792 1.1743818 1.2648293 1.2648293 :EIG00071: 1.2707857 1.3248339 1.4000701 1.4472590 1.4522396 :EIG00076: 1.4522396 1.4640504 1.4640504 1.5429723 1.6149927 :EIG00081: 1.6231959 1.7366685 1.7366685 1.7551842 1.8074461 :EIG00086: 1.8136689 1.8136689 1.8222991 1.8752909 1.9959486 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200556 0.240757 2.00000000 :BAN00039: 39 0.215427 0.297464 2.00000000 :BAN00040: 40 0.234308 0.297464 2.00000000 :BAN00041: 41 0.267013 0.324263 2.00000000 :BAN00042: 42 0.298110 0.357348 2.00000000 :BAN00043: 43 0.304807 0.394793 2.00000000 :BAN00044: 44 0.304807 0.399390 2.00000000 :BAN00045: 45 0.357260 0.422326 1.93185633 :BAN00046: 46 0.358467 0.422326 1.90222623 :BAN00047: 47 0.378941 0.521210 0.08619824 :BAN00048: 48 0.378941 0.534037 0.07971920 :BAN00049: 49 0.464254 0.625423 0.00000000 :BAN00050: 50 0.464254 0.625423 0.00000000 :BAN00051: 51 0.662028 0.781313 0.00000000 :BAN00052: 52 0.678189 0.807568 0.00000000 :BAN00053: 53 0.712892 0.835172 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90434 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054047 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3038 1.2712 1.1720 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1153 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.900368 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.743926 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538143 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809489 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496665 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617024 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166246204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379512656 Ry :2S 001: 2S -59.303994483 Ry :2PP001: 2P* -51.006194144 Ry :2P 001: 2P -50.088772292 Ry :3S 001: 3S -5.972365791 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.991 0.000 0.000 -604.991 :1S 002: 1S -860.201348779 Ry :2S 002: 2S -108.334429108 Ry :2PP002: 2P* -96.690888635 Ry :2P 002: 2P -94.003616531 Ry :3S 002: 3S -13.091755427 Ry :3PP002: 3P* -9.180726361 Ry :3P 002: 3P -8.811686880 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.926 0.000 0.000 143.926 :1S 003: 1S -1169.979331633 Ry :2S 003: 2S -157.590138837 Ry :2PP003: 2P* -143.328376299 Ry :2P 003: 2P -138.300368749 Ry :3S 003: 3S -23.588835993 Ry :3PP003: 3P* -18.410057637 Ry :3P 003: 3P -17.639289510 Ry :3DD003: 3D* -8.552462624 Ry :3D 003: 3D -8.417966779 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733406068 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948546 0.000000 14883.128808 14889.077354 :RTO002: 2 38.931016 0.000000 34991.548154 35030.479170 :RTO003: 3 135.807884 0.000000 59854.015172 59989.823056 :RTO004: 4 23.398982 0.000000 439.210891 462.609872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528465 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174983 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379749 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000697 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000091 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000105 :DIS : CHARGE DISTANCE ( 0.0006241 for atom 1 spin 1) 0.0001783 :BIG check (qbig,qrms,qtot) 0.208D-03 0.222D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15025 DISTAN 0.0001079 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002400 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 7.9319 Expected 0.5750 Next 0.0690 All 9.5036 :INFO : Bounds 0.870D-01 0.200D+00 0.145D+01 0.870D-01 :DIRM : MEMORY 8/8 RESCALE 4.118 RED 7.932 PRED 0.575 NEXT 0.069 :INFO : DMIXM and Projections 0.870D-01 0.690D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.149D-03 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.645D-03 |PRATT|= 0.888D-03 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379760 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727998 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.452 0.000 0.000 175.452 partial forces :FOR003: 3.ATOM 1.730 0.000 0.000 1.730 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.452 partial forces :FCA003: 3.ATOM 0.000 0.000 1.730 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.452000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.730000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE968:968. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.72295 *10**21 V / m**2 V20 TOT/SRF= 0.62609 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36148 0.00000 0.00000 -0.36148 0.00000 0.00000 0.00000 -0.36148 0.00000 0.00000 -0.36148 0.00000 0.00000 0.00000 0.72295 0.00000 0.00000 0.72295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79568 *10**21 V / m**2 V20 TOT/SRF= -2.42113 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39784 0.00000 0.00000 1.39784 0.00000 0.00000 0.00000 1.39784 0.00000 0.00000 1.39784 0.00000 0.00000 0.00000 -2.79568 0.00000 0.00000 -2.79568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83387 *10**21 V / m**2 V20 TOT/SRF= -1.58818 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91693 0.00000 0.00000 0.91693 0.00000 0.00000 0.00000 0.91693 0.00000 0.00000 0.91693 0.00000 0.00000 0.00000 -1.83387 0.00000 0.00000 -1.83387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68043 *10**21 V / m**2 V20 TOT/SRF= 1.45529 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 1.68043 0.00000 0.00000 1.68043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.642 0.000 0.000 780.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.157 0.000 0.000 -142.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637689E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637689E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171050E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171050E-01 :DEN : DENSITY INTEGRALS = -11403.520674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45169 -0.76326 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839199 -3.4839199 -3.4792121 -3.4792121 -3.4734803 :EIG00006: -3.4724651 -2.0988863 -2.0988197 -2.0979667 -2.0979382 :EIG00011: -2.0978395 -2.0978395 -2.0977856 -2.0977856 -2.0965857 :EIG00016: -2.0965782 -2.0872266 -2.0826265 -1.3187957 -1.2844084 :EIG00021: -0.7668977 -0.7668977 -0.7626691 -0.7591556 -0.7591556 :EIG00026: -0.7488509 -0.4059889 -0.3169741 0.0156511 0.0183009 :EIG00031: 0.0183009 0.0391549 0.1086819 0.1086819 0.1355442 :EIG00036: 0.1761593 0.2072514 0.2072514 0.2522942 0.2774097 :EIG00041: 0.2774097 0.3556752 0.3925458 0.3948126 0.4221503 :EIG00046: 0.4221503 0.4386458 0.5191841 0.6254283 0.6254283 :EIG00051: 0.6770407 0.6781887 0.7128930 0.7231768 0.8581718 :EIG00056: 0.8863521 0.9141506 0.9264998 0.9314395 0.9534422 :EIG00061: 0.9534422 0.9553454 0.9752434 0.9752434 1.0668383 :EIG00066: 1.0668383 1.0899793 1.1743840 1.2648316 1.2648316 :EIG00071: 1.2707877 1.3248370 1.4000716 1.4472562 1.4522383 :EIG00076: 1.4522383 1.4640529 1.4640529 1.5429687 1.6149949 :EIG00081: 1.6231958 1.7366687 1.7366687 1.7551879 1.8074475 :EIG00086: 1.8136705 1.8136705 1.8223017 1.8752899 1.9959514 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200558 0.240759 2.00000000 :BAN00039: 39 0.215429 0.297462 2.00000000 :BAN00040: 40 0.234312 0.297462 2.00000000 :BAN00041: 41 0.267015 0.324274 2.00000000 :BAN00042: 42 0.298115 0.357351 2.00000000 :BAN00043: 43 0.304812 0.394811 2.00000000 :BAN00044: 44 0.304812 0.399394 2.00000000 :BAN00045: 45 0.357266 0.422329 1.93185967 :BAN00046: 46 0.358473 0.422329 1.90223287 :BAN00047: 47 0.378948 0.521216 0.08619404 :BAN00048: 48 0.378948 0.534043 0.07971342 :BAN00049: 49 0.464266 0.625428 0.00000000 :BAN00050: 50 0.464266 0.625428 0.00000000 :BAN00051: 51 0.662031 0.781315 0.00000000 :BAN00052: 52 0.678189 0.807568 0.00000000 :BAN00053: 53 0.712893 0.835175 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3038 1.2711 1.1720 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1152 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.895255 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1969 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.744275 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538143 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809335 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616966 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165783938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379492936 Ry :2S 001: 2S -59.303967217 Ry :2PP001: 2P* -51.006167577 Ry :2P 001: 2P -50.088745668 Ry :3S 001: 3S -5.972349319 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.094 0.000 0.000 -605.094 :1S 002: 1S -860.201343266 Ry :2S 002: 2S -108.334424509 Ry :2PP002: 2P* -96.690883917 Ry :2P 002: 2P -94.003611828 Ry :3S 002: 3S -13.091751407 Ry :3PP002: 3P* -9.180722360 Ry :3P 002: 3P -8.811682895 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.887 0.000 0.000 143.887 :1S 003: 1S -1169.979326588 Ry :2S 003: 2S -157.590133681 Ry :2PP003: 2P* -143.328371174 Ry :2P 003: 2P -138.300363619 Ry :3S 003: 3S -23.588830475 Ry :3PP003: 3P* -18.410052128 Ry :3P 003: 3P -17.639283997 Ry :3DD003: 3D* -8.552457143 Ry :3D 003: 3D -8.417961296 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733411254 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948610 0.000000 14883.128704 14889.077313 :RTO002: 2 38.930968 0.000000 34991.548187 35030.479156 :RTO003: 3 135.807847 0.000000 59854.015195 59989.823042 :RTO004: 4 23.399008 0.000000 439.210899 462.609907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855555 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379800 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379760 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000110 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0004930 for atom 1 spin 1) 0.0001452 :BIG check (qbig,qrms,qtot) 0.164D-03 0.176D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15025 DISTAN 0.0000988 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002094 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.8945 Expected 0.0690 Next 0.0633 All 0.8736 :INFO : Bounds 0.995D-01 0.200D+00 0.158D+01 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.170 RED 0.895 PRED 0.069 NEXT 0.063 :INFO : DMIXM and Projections 0.995D-01 0.633D-01 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.159D-03 ANGLE= 126.4 DEGREES :DIRB : |BROYD|= 0.522D-03 |PRATT|= 0.888D-03 ANGLE= 142.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174998 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379778 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.548 0.000 0.000 175.548 partial forces :FOR003: 3.ATOM 1.730 0.000 0.000 1.730 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.548 partial forces :FCA003: 3.ATOM 0.000 0.000 1.730 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.548000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.730000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE969:969. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.71786 *10**21 V / m**2 V20 TOT/SRF= 0.62168 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35893 0.00000 0.00000 -0.35893 0.00000 0.00000 0.00000 -0.35893 0.00000 0.00000 -0.35893 0.00000 0.00000 0.00000 0.71786 0.00000 0.00000 0.71786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79859 *10**21 V / m**2 V20 TOT/SRF= -2.42365 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39930 0.00000 0.00000 1.39930 0.00000 0.00000 0.00000 1.39930 0.00000 0.00000 1.39930 0.00000 0.00000 0.00000 -2.79859 0.00000 0.00000 -2.79859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83488 *10**21 V / m**2 V20 TOT/SRF= -1.58905 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91744 0.00000 0.00000 0.91744 0.00000 0.00000 0.00000 0.91744 0.00000 0.00000 0.91744 0.00000 0.00000 0.00000 -1.83488 0.00000 0.00000 -1.83488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68051 *10**21 V / m**2 V20 TOT/SRF= 1.45536 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 1.68051 0.00000 0.00000 1.68051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.631 0.000 0.000 780.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.185 0.000 0.000 -142.185 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031582E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031582E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637684E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171061E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171061E-01 :DEN : DENSITY INTEGRALS = -11403.520004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45169 -0.76325 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839325 -3.4839325 -3.4792248 -3.4792248 -3.4734753 :EIG00006: -3.4724600 -2.0988929 -2.0988263 -2.0979733 -2.0979448 :EIG00011: -2.0978451 -2.0978451 -2.0977912 -2.0977912 -2.0965909 :EIG00016: -2.0965833 -2.0872279 -2.0826278 -1.3187964 -1.2844092 :EIG00021: -0.7668993 -0.7668993 -0.7626695 -0.7591572 -0.7591572 :EIG00026: -0.7488513 -0.4059909 -0.3169774 0.0156498 0.0183002 :EIG00031: 0.0183002 0.0391538 0.1086812 0.1086812 0.1355431 :EIG00036: 0.1761542 0.2072501 0.2072501 0.2522841 0.2774078 :EIG00041: 0.2774078 0.3556762 0.3925457 0.3947998 0.4221492 :EIG00046: 0.4221492 0.4386326 0.5191813 0.6254253 0.6254253 :EIG00051: 0.6770396 0.6781874 0.7128919 0.7231715 0.8581706 :EIG00056: 0.8863502 0.9141485 0.9264979 0.9314395 0.9534408 :EIG00061: 0.9534408 0.9553442 0.9752427 0.9752427 1.0668365 :EIG00066: 1.0668365 1.0899792 1.1743825 1.2648297 1.2648297 :EIG00071: 1.2707858 1.3248351 1.4000690 1.4472558 1.4522384 :EIG00076: 1.4522384 1.4640508 1.4640508 1.5429693 1.6149931 :EIG00081: 1.6231956 1.7366680 1.7366680 1.7551861 1.8074461 :EIG00086: 1.8136684 1.8136684 1.8223006 1.8752902 1.9959490 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200555 0.240756 2.00000000 :BAN00039: 39 0.215427 0.297462 2.00000000 :BAN00040: 40 0.234309 0.297462 2.00000000 :BAN00041: 41 0.267012 0.324267 2.00000000 :BAN00042: 42 0.298113 0.357352 2.00000000 :BAN00043: 43 0.304810 0.394798 2.00000000 :BAN00044: 44 0.304810 0.399394 2.00000000 :BAN00045: 45 0.357265 0.422328 1.93185350 :BAN00046: 46 0.358471 0.422328 1.90222677 :BAN00047: 47 0.378946 0.521212 0.08619761 :BAN00048: 48 0.378946 0.534038 0.07972211 :BAN00049: 49 0.464259 0.625425 0.00000000 :BAN00050: 50 0.464259 0.625425 0.00000000 :BAN00051: 51 0.662030 0.781314 0.00000000 :BAN00052: 52 0.678187 0.807567 0.00000000 :BAN00053: 53 0.712892 0.835173 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3038 1.2712 1.1720 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1152 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.900687 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1969 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.743979 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809443 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617005 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166106114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379483772 Ry :2S 001: 2S -59.303970433 Ry :2PP001: 2P* -51.006169220 Ry :2P 001: 2P -50.088747449 Ry :3S 001: 3S -5.972356641 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.102 0.000 0.000 -605.102 :1S 002: 1S -860.201346868 Ry :2S 002: 2S -108.334428495 Ry :2PP002: 2P* -96.690887794 Ry :2P 002: 2P -94.003615721 Ry :3S 002: 3S -13.091757350 Ry :3PP002: 3P* -9.180728298 Ry :3P 002: 3P -8.811688859 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.915 0.000 0.000 143.915 :1S 003: 1S -1169.979330507 Ry :2S 003: 2S -157.590137082 Ry :2PP003: 2P* -143.328374673 Ry :2P 003: 2P -138.300367101 Ry :3S 003: 3S -23.588832744 Ry :3PP003: 3P* -18.410054410 Ry :3P 003: 3P -17.639286251 Ry :3DD003: 3D* -8.552459447 Ry :3D 003: 3D -8.417963590 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410630 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948576 0.000000 14883.128321 14889.076896 :RTO002: 2 38.931077 0.000000 34991.547969 35030.479045 :RTO003: 3 135.807852 0.000000 59854.015205 59989.823057 :RTO004: 4 23.399002 0.000000 439.210896 462.609899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175874 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379793 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174998 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379778 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0005467 for atom 1 spin 1) 0.0001604 :BIG check (qbig,qrms,qtot) 0.182D-03 0.196D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15021 DISTAN 0.0001073 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002278 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 1.0871 Expected 0.0633 Next 0.0462 All 1.0880 :INFO : Bounds 0.915D-01 0.200D+00 0.217D+01 0.915D-01 :DIRM : MEMORY 8/8 RESCALE 4.219 RED 1.087 PRED 0.063 NEXT 0.046 :INFO : DMIXM and Projections 0.915D-01 0.462D-01 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.160D-03 ANGLE= 147.5 DEGREES :DIRB : |BROYD|= 0.912D-03 |PRATT|= 0.888D-03 ANGLE= 146.0 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528501 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379778 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.529 0.000 0.000 175.529 partial forces :FOR003: 3.ATOM 1.730 0.000 0.000 1.730 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.529 partial forces :FCA003: 3.ATOM 0.000 0.000 1.730 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.730000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE970:970. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.70999 *10**21 V / m**2 V20 TOT/SRF= 0.61487 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35499 0.00000 0.00000 -0.35499 0.00000 0.00000 0.00000 -0.35499 0.00000 0.00000 -0.35499 0.00000 0.00000 0.00000 0.70999 0.00000 0.00000 0.70999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.80259 *10**21 V / m**2 V20 TOT/SRF= -2.42712 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40130 0.00000 0.00000 1.40130 0.00000 0.00000 0.00000 1.40130 0.00000 0.00000 1.40130 0.00000 0.00000 0.00000 -2.80259 0.00000 0.00000 -2.80259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83577 *10**21 V / m**2 V20 TOT/SRF= -1.58982 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91789 0.00000 0.00000 0.91789 0.00000 0.00000 0.00000 0.91789 0.00000 0.00000 0.91789 0.00000 0.00000 0.00000 -1.83577 0.00000 0.00000 -1.83577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68060 *10**21 V / m**2 V20 TOT/SRF= 1.45544 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68060 0.00000 0.00000 1.68060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.667 0.000 0.000 780.667 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.230 0.000 0.000 -142.230 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637676E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171069E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171069E-01 :DEN : DENSITY INTEGRALS = -11403.518872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45170 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21495 -0.45170 -0.76325 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839545 -3.4839545 -3.4792468 -3.4792468 -3.4734665 :EIG00006: -3.4724512 -2.0989018 -2.0988352 -2.0979822 -2.0979537 :EIG00011: -2.0978528 -2.0978528 -2.0977990 -2.0977990 -2.0965983 :EIG00016: -2.0965907 -2.0872302 -2.0826301 -1.3187976 -1.2844103 :EIG00021: -0.7669019 -0.7669019 -0.7626709 -0.7591598 -0.7591598 :EIG00026: -0.7488527 -0.4059931 -0.3169812 0.0156479 0.0182989 :EIG00031: 0.0182989 0.0391524 0.1086800 0.1086800 0.1355419 :EIG00036: 0.1761454 0.2072488 0.2072488 0.2522664 0.2774057 :EIG00041: 0.2774057 0.3556785 0.3925462 0.3947780 0.4221476 :EIG00046: 0.4221476 0.4386094 0.5191773 0.6254218 0.6254218 :EIG00051: 0.6770386 0.6781862 0.7128911 0.7231625 0.8581690 :EIG00056: 0.8863476 0.9141460 0.9264955 0.9314402 0.9534385 :EIG00061: 0.9534385 0.9553426 0.9752417 0.9752417 1.0668340 :EIG00066: 1.0668340 1.0899801 1.1743801 1.2648274 1.2648274 :EIG00071: 1.2707831 1.3248329 1.4000650 1.4472560 1.4522390 :EIG00076: 1.4522390 1.4640484 1.4640484 1.5429703 1.6149907 :EIG00081: 1.6231953 1.7366674 1.7366674 1.7551827 1.8074448 :EIG00086: 1.8136659 1.8136659 1.8222994 1.8752918 1.9959466 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200549 0.240751 2.00000000 :BAN00039: 39 0.215424 0.297462 2.00000000 :BAN00040: 40 0.234303 0.297462 2.00000000 :BAN00041: 41 0.267007 0.324255 2.00000000 :BAN00042: 42 0.298108 0.357355 2.00000000 :BAN00043: 43 0.304806 0.394776 2.00000000 :BAN00044: 44 0.304806 0.399394 2.00000000 :BAN00045: 45 0.357264 0.422326 1.93183925 :BAN00046: 46 0.358469 0.422326 1.90221108 :BAN00047: 47 0.378944 0.521207 0.08619806 :BAN00048: 48 0.378944 0.534032 0.07973257 :BAN00049: 49 0.464247 0.625422 0.00000000 :BAN00050: 50 0.464247 0.625422 0.00000000 :BAN00051: 51 0.662028 0.781312 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712891 0.835169 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90434 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3038 1.2713 1.1721 2.4424 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1153 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.910160 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1969 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.743635 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538141 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809545 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617043 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166601499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379480462 Ry :2S 001: 2S -59.303981395 Ry :2PP001: 2P* -51.006178417 Ry :2P 001: 2P -50.088756799 Ry :3S 001: 3S -5.972369320 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.126 0.000 0.000 -605.126 :1S 002: 1S -860.201355789 Ry :2S 002: 2S -108.334436448 Ry :2PP002: 2P* -96.690895861 Ry :2P 002: 2P -94.003623773 Ry :3S 002: 3S -13.091765623 Ry :3PP002: 3P* -9.180736578 Ry :3P 002: 3P -8.811697147 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.950 0.000 0.000 143.950 :1S 003: 1S -1169.979333302 Ry :2S 003: 2S -157.590139847 Ry :2PP003: 2P* -143.328377441 Ry :2P 003: 2P -138.300369868 Ry :3S 003: 3S -23.588835486 Ry :3PP003: 3P* -18.410057150 Ry :3P 003: 3P -17.639288989 Ry :3DD003: 3D* -8.552462179 Ry :3D 003: 3D -8.417966321 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410392 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948527 0.000000 14883.127847 14889.076374 :RTO002: 2 38.931225 0.000000 34991.547752 35030.478977 :RTO003: 3 135.807863 0.000000 59854.015120 59989.822983 :RTO004: 4 23.398995 0.000000 439.210893 462.609888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531491 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175874 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379784 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528501 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379778 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001019 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000062 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000031 :DIS : CHARGE DISTANCE ( 0.0006388 for atom 1 spin 1) 0.0001875 :BIG check (qbig,qrms,qtot) 0.213D-03 0.229D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15018 DISTAN 0.0001232 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002611 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 1.1471 Expected 0.0462 Next 0.0420 All 1.1462 :INFO : Bounds 0.798D-01 0.200D+00 0.238D+01 0.798D-01 :DIRM : MEMORY 8/8 RESCALE 4.273 RED 1.147 PRED 0.046 NEXT 0.042 :INFO : DMIXM and Projections 0.798D-01 0.420D-01 :DIRP : |BROYD|= 0.302D-04 |PRATT|= 0.162D-03 ANGLE= 45.8 DEGREES :DIRB : |BROYD|= 0.937D-04 |PRATT|= 0.889D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174839 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.541 0.000 0.000 175.541 partial forces :FOR003: 3.ATOM 1.720 0.000 0.000 1.720 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.541 partial forces :FCA003: 3.ATOM 0.000 0.000 1.720 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.541000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.720000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE971:971. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.71075 *10**21 V / m**2 V20 TOT/SRF= 0.61553 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35537 0.00000 0.00000 -0.35537 0.00000 0.00000 0.00000 -0.35537 0.00000 0.00000 -0.35537 0.00000 0.00000 0.00000 0.71075 0.00000 0.00000 0.71075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.80213 *10**21 V / m**2 V20 TOT/SRF= -2.42671 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40106 0.00000 0.00000 1.40106 0.00000 0.00000 0.00000 1.40106 0.00000 0.00000 1.40106 0.00000 0.00000 0.00000 -2.80213 0.00000 0.00000 -2.80213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83559 *10**21 V / m**2 V20 TOT/SRF= -1.58967 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91779 0.00000 0.00000 0.91779 0.00000 0.00000 0.00000 0.91779 0.00000 0.00000 0.91779 0.00000 0.00000 0.00000 -1.83559 0.00000 0.00000 -1.83559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68058 *10**21 V / m**2 V20 TOT/SRF= 1.45543 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68058 0.00000 0.00000 1.68058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.680 0.000 0.000 780.680 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.224 0.000 0.000 -142.224 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637673E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637673E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :DEN : DENSITY INTEGRALS = -11403.518972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45170 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21495 -0.45170 -0.76325 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839531 -3.4839531 -3.4792454 -3.4792454 -3.4734678 :EIG00006: -3.4724525 -2.0989010 -2.0988344 -2.0979814 -2.0979529 :EIG00011: -2.0978522 -2.0978522 -2.0977983 -2.0977983 -2.0965977 :EIG00016: -2.0965901 -2.0872295 -2.0826293 -1.3187971 -1.2844098 :EIG00021: -0.7669011 -0.7669011 -0.7626704 -0.7591590 -0.7591590 :EIG00026: -0.7488522 -0.4059932 -0.3169810 0.0156485 0.0182995 :EIG00031: 0.0182995 0.0391530 0.1086805 0.1086805 0.1355418 :EIG00036: 0.1761458 0.2072485 0.2072485 0.2522673 0.2774055 :EIG00041: 0.2774055 0.3556779 0.3925459 0.3947793 0.4221472 :EIG00046: 0.4221472 0.4386109 0.5191777 0.6254219 0.6254219 :EIG00051: 0.6770389 0.6781863 0.7128913 0.7231630 0.8581694 :EIG00056: 0.8863484 0.9141465 0.9264962 0.9314400 0.9534387 :EIG00061: 0.9534387 0.9553430 0.9752419 0.9752419 1.0668345 :EIG00066: 1.0668345 1.0899801 1.1743804 1.2648278 1.2648278 :EIG00071: 1.2707833 1.3248335 1.4000650 1.4472557 1.4522387 :EIG00076: 1.4522387 1.4640488 1.4640488 1.5429698 1.6149910 :EIG00081: 1.6231954 1.7366675 1.7366675 1.7551831 1.8074450 :EIG00086: 1.8136662 1.8136662 1.8222997 1.8752916 1.9959471 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200549 0.240751 2.00000000 :BAN00039: 39 0.215424 0.297461 2.00000000 :BAN00040: 40 0.234303 0.297461 2.00000000 :BAN00041: 41 0.267007 0.324256 2.00000000 :BAN00042: 42 0.298108 0.357354 2.00000000 :BAN00043: 43 0.304807 0.394777 2.00000000 :BAN00044: 44 0.304807 0.399394 2.00000000 :BAN00045: 45 0.357263 0.422326 1.93184326 :BAN00046: 46 0.358469 0.422326 1.90221588 :BAN00047: 47 0.378944 0.521207 0.08619980 :BAN00048: 48 0.378944 0.534033 0.07973295 :BAN00049: 49 0.464248 0.625422 0.00000000 :BAN00050: 50 0.464248 0.625422 0.00000000 :BAN00051: 51 0.662029 0.781312 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712891 0.835170 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90434 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3038 1.2713 1.1721 2.4424 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1153 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.909323 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1969 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.743659 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538141 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809519 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617039 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166561824 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379483142 Ry :2S 001: 2S -59.303981641 Ry :2PP001: 2P* -51.006178969 Ry :2P 001: 2P -50.088757325 Ry :3S 001: 3S -5.972368725 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.130 0.000 0.000 -605.130 :1S 002: 1S -860.201355338 Ry :2S 002: 2S -108.334435994 Ry :2PP002: 2P* -96.690895415 Ry :2P 002: 2P -94.003623326 Ry :3S 002: 3S -13.091764922 Ry :3PP002: 3P* -9.180735878 Ry :3P 002: 3P -8.811696444 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.944 0.000 0.000 143.944 :1S 003: 1S -1169.979332188 Ry :2S 003: 2S -157.590138792 Ry :2PP003: 2P* -143.328376376 Ry :2P 003: 2P -138.300368805 Ry :3S 003: 3S -23.588834546 Ry :3PP003: 3P* -18.410056210 Ry :3P 003: 3P -17.639288052 Ry :3DD003: 3D* -8.552461238 Ry :3D 003: 3D -8.417965381 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410319 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948536 0.000000 14883.127914 14889.076451 :RTO002: 2 38.931211 0.000000 34991.547785 35030.478996 :RTO003: 3 135.807855 0.000000 59854.015121 59989.822975 :RTO004: 4 23.398996 0.000000 439.210894 462.609890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531494 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379780 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174839 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000992 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000067 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0006302 for atom 1 spin 1) 0.0001845 :BIG check (qbig,qrms,qtot) 0.210D-03 0.226D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15019 DISTAN 0.0001216 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002583 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.9880 Expected 0.0420 Next 0.0188 All 0.9890 :INFO : Bounds 0.807D-01 0.200D+00 0.531D+01 0.807D-01 :DIRM : MEMORY 8/8 RESCALE 4.329 RED 0.988 PRED 0.042 NEXT 0.019 :INFO : DMIXM and Projections 0.807D-01 0.188D-01 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.164D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.502D-03 |PRATT|= 0.889D-03 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174935 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379744 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.550 0.000 0.000 175.550 partial forces :FOR003: 3.ATOM 1.720 0.000 0.000 1.720 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.550 partial forces :FCA003: 3.ATOM 0.000 0.000 1.720 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.550000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.720000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE972:972. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71643 *10**21 V / m**2 V20 TOT/SRF= 0.62044 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35821 0.00000 0.00000 -0.35821 0.00000 0.00000 0.00000 -0.35821 0.00000 0.00000 -0.35821 0.00000 0.00000 0.00000 0.71643 0.00000 0.00000 0.71643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79983 *10**21 V / m**2 V20 TOT/SRF= -2.42472 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39991 0.00000 0.00000 1.39991 0.00000 0.00000 0.00000 1.39991 0.00000 0.00000 1.39991 0.00000 0.00000 0.00000 -2.79983 0.00000 0.00000 -2.79983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83555 *10**21 V / m**2 V20 TOT/SRF= -1.58964 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91778 0.00000 0.00000 0.91778 0.00000 0.00000 0.00000 0.91778 0.00000 0.00000 0.91778 0.00000 0.00000 0.00000 -1.83555 0.00000 0.00000 -1.83555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68059 *10**21 V / m**2 V20 TOT/SRF= 1.45543 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68059 0.00000 0.00000 1.68059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.510 0.000 0.000 780.510 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.262 0.000 0.000 -142.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030930E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030930E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436396E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436396E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637721E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637721E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171065E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171065E-01 :DEN : DENSITY INTEGRALS = -11403.519389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45168 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839385 -3.4839385 -3.4792309 -3.4792309 -3.4734745 :EIG00006: -3.4724593 -2.0988927 -2.0988261 -2.0979731 -2.0979446 :EIG00011: -2.0978447 -2.0978447 -2.0977908 -2.0977908 -2.0965905 :EIG00016: -2.0965830 -2.0872350 -2.0826349 -1.3188002 -1.2844128 :EIG00021: -0.7669064 -0.7669064 -0.7626754 -0.7591644 -0.7591644 :EIG00026: -0.7488570 -0.4059862 -0.3169747 0.0156461 0.0182961 :EIG00031: 0.0182961 0.0391498 0.1086775 0.1086775 0.1355449 :EIG00036: 0.1761549 0.2072526 0.2072526 0.2522826 0.2774112 :EIG00041: 0.2774112 0.3556771 0.3925451 0.3947954 0.4221510 :EIG00046: 0.4221510 0.4386276 0.5191801 0.6254251 0.6254251 :EIG00051: 0.6770374 0.6781877 0.7128905 0.7231714 0.8581673 :EIG00056: 0.8863442 0.9141450 0.9264923 0.9314407 0.9534406 :EIG00061: 0.9534406 0.9553412 0.9752406 0.9752406 1.0668341 :EIG00066: 1.0668341 1.0899787 1.1743810 1.2648278 1.2648278 :EIG00071: 1.2707855 1.3248313 1.4000708 1.4472596 1.4522407 :EIG00076: 1.4522407 1.4640487 1.4640487 1.5429736 1.6149920 :EIG00081: 1.6231955 1.7366679 1.7366679 1.7551830 1.8074448 :EIG00086: 1.8136678 1.8136678 1.8222979 1.8752908 1.9959465 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200557 0.240758 2.00000000 :BAN00039: 39 0.215429 0.297466 2.00000000 :BAN00040: 40 0.234309 0.297466 2.00000000 :BAN00041: 41 0.267014 0.324266 2.00000000 :BAN00042: 42 0.298114 0.357353 2.00000000 :BAN00043: 43 0.304809 0.394794 2.00000000 :BAN00044: 44 0.304809 0.399393 2.00000000 :BAN00045: 45 0.357265 0.422330 1.93184654 :BAN00046: 46 0.358471 0.422330 1.90221695 :BAN00047: 47 0.378947 0.521211 0.08619763 :BAN00048: 48 0.378947 0.534037 0.07972343 :BAN00049: 49 0.464257 0.625425 0.00000000 :BAN00050: 50 0.464257 0.625425 0.00000000 :BAN00051: 51 0.662027 0.781313 0.00000000 :BAN00052: 52 0.678188 0.807567 0.00000000 :BAN00053: 53 0.712890 0.835171 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3038 1.2712 1.1720 2.4424 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1153 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.902851 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.743988 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809625 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617017 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166277345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379475326 Ry :2S 001: 2S -59.303974071 Ry :2PP001: 2P* -51.006171455 Ry :2P 001: 2P -50.088749805 Ry :3S 001: 3S -5.972361266 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.047 0.000 0.000 -605.047 :1S 002: 1S -860.201349319 Ry :2S 002: 2S -108.334429641 Ry :2PP002: 2P* -96.690889137 Ry :2P 002: 2P -94.003617038 Ry :3S 002: 3S -13.091757225 Ry :3PP002: 3P* -9.180728164 Ry :3P 002: 3P -8.811688703 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.989 0.000 0.000 143.989 :1S 003: 1S -1169.979336190 Ry :2S 003: 2S -157.590143292 Ry :2PP003: 2P* -143.328380763 Ry :2P 003: 2P -138.300373211 Ry :3S 003: 3S -23.588840388 Ry :3PP003: 3P* -18.410062028 Ry :3P 003: 3P -17.639293894 Ry :3DD003: 3D* -8.552466992 Ry :3D 003: 3D -8.417971143 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410105 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948525 0.000000 14883.128131 14889.076656 :RTO002: 2 38.931067 0.000000 34991.547950 35030.479017 :RTO003: 3 135.807935 0.000000 59854.015136 59989.823071 :RTO004: 4 23.398985 0.000000 439.210891 462.609876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175817 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379836 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174935 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379744 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0006188 for atom 1 spin 1) 0.0001804 :BIG check (qbig,qrms,qtot) 0.206D-03 0.221D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15022 DISTAN 0.0001135 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002427 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.9364 Expected 0.0188 Next 0.0117 All 0.9393 :INFO : Bounds 0.859D-01 0.200D+00 0.856D+01 0.859D-01 :DIRM : MEMORY 8/8 RESCALE 4.396 RED 0.936 PRED 0.019 NEXT 0.012 :INFO : DMIXM and Projections 0.859D-01 0.117D-01 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.166D-03 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.895D-04 |PRATT|= 0.890D-03 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174931 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.463 0.000 0.000 175.463 partial forces :FOR003: 3.ATOM 1.727 0.000 0.000 1.727 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.463 partial forces :FCA003: 3.ATOM 0.000 0.000 1.727 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.463000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.727000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE973:973. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71763 *10**21 V / m**2 V20 TOT/SRF= 0.62148 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35881 0.00000 0.00000 -0.35881 0.00000 0.00000 0.00000 -0.35881 0.00000 0.00000 -0.35881 0.00000 0.00000 0.00000 0.71763 0.00000 0.00000 0.71763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79938 *10**21 V / m**2 V20 TOT/SRF= -2.42434 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39969 0.00000 0.00000 1.39969 0.00000 0.00000 0.00000 1.39969 0.00000 0.00000 1.39969 0.00000 0.00000 0.00000 -2.79938 0.00000 0.00000 -2.79938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83567 *10**21 V / m**2 V20 TOT/SRF= -1.58974 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91784 0.00000 0.00000 0.91784 0.00000 0.00000 0.00000 0.91784 0.00000 0.00000 0.91784 0.00000 0.00000 0.00000 -1.83567 0.00000 0.00000 -1.83567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68062 *10**21 V / m**2 V20 TOT/SRF= 1.45546 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 1.68062 0.00000 0.00000 1.68062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.602 0.000 0.000 780.602 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.314 0.000 0.000 -142.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436510E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436510E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637718E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637718E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171064E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171064E-01 :DEN : DENSITY INTEGRALS = -11403.519403 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45168 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839367 -3.4839367 -3.4792290 -3.4792290 -3.4734766 :EIG00006: -3.4724614 -2.0988929 -2.0988263 -2.0979733 -2.0979448 :EIG00011: -2.0978452 -2.0978452 -2.0977913 -2.0977913 -2.0965910 :EIG00016: -2.0965835 -2.0872348 -2.0826346 -1.3188011 -1.2844138 :EIG00021: -0.7669060 -0.7669060 -0.7626754 -0.7591640 -0.7591640 :EIG00026: -0.7488570 -0.4059867 -0.3169750 0.0156455 0.0182954 :EIG00031: 0.0182954 0.0391490 0.1086766 0.1086766 0.1355445 :EIG00036: 0.1761553 0.2072522 0.2072522 0.2522841 0.2774108 :EIG00041: 0.2774108 0.3556761 0.3925445 0.3947973 0.4221506 :EIG00046: 0.4221506 0.4386297 0.5191802 0.6254251 0.6254251 :EIG00051: 0.6770373 0.6781874 0.7128904 0.7231717 0.8581673 :EIG00056: 0.8863447 0.9141451 0.9264927 0.9314404 0.9534406 :EIG00061: 0.9534406 0.9553411 0.9752405 0.9752405 1.0668342 :EIG00066: 1.0668342 1.0899784 1.1743812 1.2648280 1.2648280 :EIG00071: 1.2707856 1.3248312 1.4000711 1.4472595 1.4522405 :EIG00076: 1.4522405 1.4640487 1.4640487 1.5429727 1.6149922 :EIG00081: 1.6231955 1.7366678 1.7366678 1.7551834 1.8074448 :EIG00086: 1.8136679 1.8136679 1.8222981 1.8752901 1.9959465 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200557 0.240758 2.00000000 :BAN00039: 39 0.215429 0.297466 2.00000000 :BAN00040: 40 0.234309 0.297466 2.00000000 :BAN00041: 41 0.267014 0.324267 2.00000000 :BAN00042: 42 0.298114 0.357352 2.00000000 :BAN00043: 43 0.304809 0.394795 2.00000000 :BAN00044: 44 0.304809 0.399393 2.00000000 :BAN00045: 45 0.357265 0.422329 1.93185126 :BAN00046: 46 0.358471 0.422329 1.90222241 :BAN00047: 47 0.378946 0.521211 0.08619978 :BAN00048: 48 0.378946 0.534037 0.07972381 :BAN00049: 49 0.464258 0.625425 0.00000000 :BAN00050: 50 0.464258 0.625425 0.00000000 :BAN00051: 51 0.662027 0.781313 0.00000000 :BAN00052: 52 0.678187 0.807567 0.00000000 :BAN00053: 53 0.712890 0.835172 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054012 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3038 1.2712 1.1720 2.4424 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1153 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.901636 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.744049 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809646 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617011 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166288523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379475802 Ry :2S 001: 2S -59.303973473 Ry :2PP001: 2P* -51.006170993 Ry :2P 001: 2P -50.088749331 Ry :3S 001: 3S -5.972360693 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.104 0.000 0.000 -605.104 :1S 002: 1S -860.201350412 Ry :2S 002: 2S -108.334430378 Ry :2PP002: 2P* -96.690889931 Ry :2P 002: 2P -94.003617824 Ry :3S 002: 3S -13.091757596 Ry :3PP002: 3P* -9.180728538 Ry :3P 002: 3P -8.811689074 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.030 0.000 0.000 144.030 :1S 003: 1S -1169.979334496 Ry :2S 003: 2S -157.590141898 Ry :2PP003: 2P* -143.328379308 Ry :2P 003: 2P -138.300371767 Ry :3S 003: 3S -23.588839716 Ry :3PP003: 3P* -18.410061347 Ry :3P 003: 3P -17.639293229 Ry :3DD003: 3D* -8.552466289 Ry :3D 003: 3D -8.417970447 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733413734 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948529 0.000000 14883.128151 14889.076680 :RTO002: 2 38.931074 0.000000 34991.547981 35030.479055 :RTO003: 3 135.807929 0.000000 59854.015115 59989.823044 :RTO004: 4 23.398995 0.000000 439.210895 462.609890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531259 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379830 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000081 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0006151 for atom 1 spin 1) 0.0001785 :BIG check (qbig,qrms,qtot) 0.205D-03 0.220D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0001127 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002398 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.9904 Expected 0.0117 Next 0.0082 All 0.9882 :INFO : Bounds 0.869D-01 0.200D+00 0.122D+02 0.869D-01 :DIRM : MEMORY 8/8 RESCALE 4.514 RED 0.990 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.869D-01 0.822D-02 :DIRP : |BROYD|= 0.261D-04 |PRATT|= 0.171D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.825D-04 |PRATT|= 0.890D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.498 0.000 0.000 175.498 partial forces :FOR003: 3.ATOM 1.716 0.000 0.000 1.716 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.498 partial forces :FCA003: 3.ATOM 0.000 0.000 1.716 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.498000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.716000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE974:974. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71850 *10**21 V / m**2 V20 TOT/SRF= 0.62224 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35925 0.00000 0.00000 -0.35925 0.00000 0.00000 0.00000 -0.35925 0.00000 0.00000 -0.35925 0.00000 0.00000 0.00000 0.71850 0.00000 0.00000 0.71850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79909 *10**21 V / m**2 V20 TOT/SRF= -2.42408 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39954 0.00000 0.00000 1.39954 0.00000 0.00000 0.00000 1.39954 0.00000 0.00000 1.39954 0.00000 0.00000 0.00000 -2.79909 0.00000 0.00000 -2.79909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83582 *10**21 V / m**2 V20 TOT/SRF= -1.58987 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91791 0.00000 0.00000 0.91791 0.00000 0.00000 0.00000 0.91791 0.00000 0.00000 0.91791 0.00000 0.00000 0.00000 -1.83582 0.00000 0.00000 -1.83582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68065 *10**21 V / m**2 V20 TOT/SRF= 1.45549 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 1.68065 0.00000 0.00000 1.68065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.690 0.000 0.000 780.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.350 0.000 0.000 -142.350 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436571E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436571E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637712E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637712E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171063E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171063E-01 :DEN : DENSITY INTEGRALS = -11403.519460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45169 -0.76325 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839350 -3.4839350 -3.4792273 -3.4792273 -3.4734781 :EIG00006: -3.4724629 -2.0988936 -2.0988269 -2.0979740 -2.0979455 :EIG00011: -2.0978459 -2.0978459 -2.0977920 -2.0977920 -2.0965918 :EIG00016: -2.0965842 -2.0872339 -2.0826338 -1.3188013 -1.2844141 :EIG00021: -0.7669051 -0.7669051 -0.7626747 -0.7591631 -0.7591631 :EIG00026: -0.7488564 -0.4059878 -0.3169758 0.0156454 0.0182954 :EIG00031: 0.0182954 0.0391489 0.1086764 0.1086764 0.1355440 :EIG00036: 0.1761553 0.2072515 0.2072515 0.2522852 0.2774101 :EIG00041: 0.2774101 0.3556753 0.3925441 0.3947989 0.4221501 :EIG00046: 0.4221501 0.4386315 0.5191802 0.6254248 0.6254248 :EIG00051: 0.6770374 0.6781871 0.7128904 0.7231718 0.8581676 :EIG00056: 0.8863456 0.9141454 0.9264935 0.9314399 0.9534407 :EIG00061: 0.9534407 0.9553412 0.9752406 0.9752406 1.0668343 :EIG00066: 1.0668343 1.0899781 1.1743815 1.2648281 1.2648281 :EIG00071: 1.2707856 1.3248313 1.4000710 1.4472589 1.4522401 :EIG00076: 1.4522401 1.4640489 1.4640489 1.5429715 1.6149924 :EIG00081: 1.6231955 1.7366677 1.7366677 1.7551841 1.8074449 :EIG00086: 1.8136678 1.8136678 1.8222985 1.8752895 1.9959466 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200557 0.240757 2.00000000 :BAN00039: 39 0.215429 0.297465 2.00000000 :BAN00040: 40 0.234309 0.297465 2.00000000 :BAN00041: 41 0.267013 0.324267 2.00000000 :BAN00042: 42 0.298114 0.357352 2.00000000 :BAN00043: 43 0.304809 0.394797 2.00000000 :BAN00044: 44 0.304809 0.399392 2.00000000 :BAN00045: 45 0.357264 0.422329 1.93185622 :BAN00046: 46 0.358470 0.422329 1.90222853 :BAN00047: 47 0.378946 0.521211 0.08620247 :BAN00048: 48 0.378946 0.534038 0.07972498 :BAN00049: 49 0.464258 0.625425 0.00000000 :BAN00050: 50 0.464258 0.625425 0.00000000 :BAN00051: 51 0.662027 0.781313 0.00000000 :BAN00052: 52 0.678187 0.807567 0.00000000 :BAN00053: 53 0.712890 0.835172 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3038 1.2712 1.1720 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1153 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.900614 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818394 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.744087 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538145 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809655 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617010 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166292680 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379475523 Ry :2S 001: 2S -59.303972111 Ry :2PP001: 2P* -51.006169748 Ry :2P 001: 2P -50.088748075 Ry :3S 001: 3S -5.972359917 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.159 0.000 0.000 -605.159 :1S 002: 1S -860.201351036 Ry :2S 002: 2S -108.334430951 Ry :2PP002: 2P* -96.690890509 Ry :2P 002: 2P -94.003618402 Ry :3S 002: 3S -13.091758281 Ry :3PP002: 3P* -9.180729225 Ry :3P 002: 3P -8.811689764 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.058 0.000 0.000 144.058 :1S 003: 1S -1169.979332974 Ry :2S 003: 2S -157.590140492 Ry :2PP003: 2P* -143.328377879 Ry :2P 003: 2P -138.300370341 Ry :3S 003: 3S -23.588838591 Ry :3PP003: 3P* -18.410060218 Ry :3P 003: 3P -17.639292107 Ry :3DD003: 3D* -8.552465154 Ry :3D 003: 3D -8.417969313 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733416311 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948536 0.000000 14883.128150 14889.076685 :RTO002: 2 38.931088 0.000000 34991.547984 35030.479072 :RTO003: 3 135.807917 0.000000 59854.015110 59989.823027 :RTO004: 4 23.399004 0.000000 439.210898 462.609902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379821 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000880 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0006062 for atom 1 spin 1) 0.0001758 :BIG check (qbig,qrms,qtot) 0.202D-03 0.217D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15025 DISTAN 0.0001118 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002364 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 0.9889 Expected 0.0082 Next 0.0357 All 0.9861 :INFO : Bounds 0.882D-01 0.200D+00 0.280D+01 0.882D-01 :DIRM : MEMORY 8/8 RESCALE 4.631 RED 0.989 PRED 0.008 NEXT 0.036 :INFO : DMIXM and Projections 0.882D-01 0.357D-01 :DIRP : |BROYD|= 0.875D-04 |PRATT|= 0.176D-03 ANGLE= 91.4 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.891D-03 ANGLE= 100.7 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1900231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379719 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.531 0.000 0.000 175.531 partial forces :FOR003: 3.ATOM 1.708 0.000 0.000 1.708 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.531 partial forces :FCA003: 3.ATOM 0.000 0.000 1.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.531000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE975:975. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.72034 *10**21 V / m**2 V20 TOT/SRF= 0.62384 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36017 0.00000 0.00000 -0.36017 0.00000 0.00000 0.00000 -0.36017 0.00000 0.00000 -0.36017 0.00000 0.00000 0.00000 0.72034 0.00000 0.00000 0.72034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79796 *10**21 V / m**2 V20 TOT/SRF= -2.42310 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39898 0.00000 0.00000 1.39898 0.00000 0.00000 0.00000 1.39898 0.00000 0.00000 1.39898 0.00000 0.00000 0.00000 -2.79796 0.00000 0.00000 -2.79796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83549 *10**21 V / m**2 V20 TOT/SRF= -1.58958 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91775 0.00000 0.00000 0.91775 0.00000 0.00000 0.00000 0.91775 0.00000 0.00000 0.91775 0.00000 0.00000 0.00000 -1.83549 0.00000 0.00000 -1.83549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68057 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68057 0.00000 0.00000 1.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.589 0.000 0.000 780.589 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.350 0.000 0.000 -142.350 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030940E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030940E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436728E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436728E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637730E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637730E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :DEN : DENSITY INTEGRALS = -11403.519093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45168 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59170 v5,v5c,v5x 0.19304 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839333 -3.4839333 -3.4792256 -3.4792256 -3.4734788 :EIG00006: -3.4724636 -2.0988916 -2.0988250 -2.0979720 -2.0979435 :EIG00011: -2.0978445 -2.0978445 -2.0977906 -2.0977906 -2.0965906 :EIG00016: -2.0965830 -2.0872369 -2.0826368 -1.3188043 -1.2844170 :EIG00021: -0.7669080 -0.7669080 -0.7626775 -0.7591660 -0.7591660 :EIG00026: -0.7488592 -0.4059837 -0.3169728 0.0156431 0.0182924 :EIG00031: 0.0182924 0.0391460 0.1086735 0.1086735 0.1355460 :EIG00036: 0.1761583 0.2072545 0.2072545 0.2522894 0.2774136 :EIG00041: 0.2774136 0.3556767 0.3925447 0.3948020 0.4221525 :EIG00046: 0.4221525 0.4386346 0.5191808 0.6254261 0.6254261 :EIG00051: 0.6770370 0.6781882 0.7128903 0.7231742 0.8581664 :EIG00056: 0.8863430 0.9141441 0.9264912 0.9314419 0.9534416 :EIG00061: 0.9534416 0.9553402 0.9752401 0.9752401 1.0668339 :EIG00066: 1.0668339 1.0899788 1.1743813 1.2648281 1.2648281 :EIG00071: 1.2707862 1.3248304 1.4000734 1.4472618 1.4522420 :EIG00076: 1.4522420 1.4640486 1.4640486 1.5429746 1.6149930 :EIG00081: 1.6231958 1.7366684 1.7366684 1.7551830 1.8074450 :EIG00086: 1.8136686 1.8136686 1.8222979 1.8752910 1.9959466 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200560 0.240761 2.00000000 :BAN00039: 39 0.215432 0.297468 2.00000000 :BAN00040: 40 0.234312 0.297468 2.00000000 :BAN00041: 41 0.267017 0.324271 2.00000000 :BAN00042: 42 0.298117 0.357353 2.00000000 :BAN00043: 43 0.304810 0.394800 2.00000000 :BAN00044: 44 0.304810 0.399393 2.00000000 :BAN00045: 45 0.357266 0.422331 1.93185280 :BAN00046: 46 0.358472 0.422331 1.90222327 :BAN00047: 47 0.378947 0.521213 0.08620104 :BAN00048: 48 0.378947 0.534039 0.07972290 :BAN00049: 49 0.464260 0.625426 0.00000000 :BAN00050: 50 0.464260 0.625426 0.00000000 :BAN00051: 51 0.662027 0.781313 0.00000000 :BAN00052: 52 0.678188 0.807567 0.00000000 :BAN00053: 53 0.712890 0.835173 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054005 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3038 1.2712 1.1720 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1153 0.3391 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.899950 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.744274 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.809680 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616987 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.166262694 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379495558 Ry :2S 001: 2S -59.303984024 Ry :2PP001: 2P* -51.006182856 Ry :2P 001: 2P -50.088761076 Ry :3S 001: 3S -5.972359427 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.098 0.000 0.000 -605.098 :1S 002: 1S -860.201352136 Ry :2S 002: 2S -108.334431052 Ry :2PP002: 2P* -96.690890778 Ry :2P 002: 2P -94.003618648 Ry :3S 002: 3S -13.091756773 Ry :3PP002: 3P* -9.180727714 Ry :3P 002: 3P -8.811688231 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.059 0.000 0.000 144.059 :1S 003: 1S -1169.979334072 Ry :2S 003: 2S -157.590142042 Ry :2PP003: 2P* -143.328379339 Ry :2P 003: 2P -138.300371816 Ry :3S 003: 3S -23.588841171 Ry :3PP003: 3P* -18.410062784 Ry :3P 003: 3P -17.639294695 Ry :3DD003: 3D* -8.552467688 Ry :3D 003: 3D -8.417971856 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733418920 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948500 0.000000 14883.128614 14889.077114 :RTO002: 2 38.931061 0.000000 34991.548158 35030.479219 :RTO003: 3 135.807949 0.000000 59854.015097 59989.823046 :RTO004: 4 23.399004 0.000000 439.210898 462.609901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379845 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1900231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379719 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000902 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0006249 for atom 1 spin 1) 0.0001823 :BIG check (qbig,qrms,qtot) 0.208D-03 0.223D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15029 DISTAN 0.0001122 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002388 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 1.0068 Expected 0.0357 Next 0.1313 All 1.0098 :INFO : Bounds 0.873D-01 0.200D+00 0.762D+00 0.873D-01 :DIRM : MEMORY 8/8 RESCALE 4.812 RED 1.007 PRED 0.036 NEXT 0.131 :INFO : DMIXM and Projections 0.873D-01 0.131D+00 :DIRP : |BROYD|= 0.183D-02 |PRATT|= 0.182D-03 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.623D-02 |PRATT|= 0.893D-03 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.491 0.000 0.000 175.491 partial forces :FOR003: 3.ATOM 1.709 0.000 0.000 1.709 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.491 partial forces :FCA003: 3.ATOM 0.000 0.000 1.709 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.709000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE976:976. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.77229 *10**21 V / m**2 V20 TOT/SRF= 0.66882 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38614 0.00000 0.00000 -0.38614 0.00000 0.00000 0.00000 -0.38614 0.00000 0.00000 -0.38614 0.00000 0.00000 0.00000 0.77229 0.00000 0.00000 0.77229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77480 *10**21 V / m**2 V20 TOT/SRF= -2.40305 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38740 0.00000 0.00000 1.38740 0.00000 0.00000 0.00000 1.38740 0.00000 0.00000 1.38740 0.00000 0.00000 0.00000 -2.77480 0.00000 0.00000 -2.77480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83354 *10**21 V / m**2 V20 TOT/SRF= -1.58789 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91677 0.00000 0.00000 0.91677 0.00000 0.00000 0.00000 0.91677 0.00000 0.00000 0.91677 0.00000 0.00000 0.00000 -1.83354 0.00000 0.00000 -1.83354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68052 *10**21 V / m**2 V20 TOT/SRF= 1.45537 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 1.68052 0.00000 0.00000 1.68052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.855 0.000 0.000 780.855 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.354 0.000 0.000 -142.354 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637780E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637780E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :DEN : DENSITY INTEGRALS = -11403.527283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45162 -0.76326 v5,v5c,v5x -0.36602 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78474 -0.59169 v5,v5c,v5x 0.19305 0.78474 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837860 -3.4837860 -3.4790782 -3.4790782 -3.4735533 :EIG00006: -3.4725382 -2.0988424 -2.0987758 -2.0979231 -2.0978946 :EIG00011: -2.0978006 -2.0978006 -2.0977467 -2.0977467 -2.0965486 :EIG00016: -2.0965410 -2.0872194 -2.0826194 -1.3187876 -1.2844004 :EIG00021: -0.7668896 -0.7668896 -0.7626641 -0.7591476 -0.7591476 :EIG00026: -0.7488460 -0.4059805 -0.3169583 0.0156619 0.0183095 :EIG00031: 0.0183095 0.0391634 0.1086901 0.1086901 0.1355462 :EIG00036: 0.1762130 0.2072521 0.2072521 0.2524054 0.2774158 :EIG00041: 0.2774158 0.3556487 0.3925311 0.3949475 0.4221544 :EIG00046: 0.4221544 0.4387899 0.5192037 0.6254417 0.6254417 :EIG00051: 0.6770385 0.6781907 0.7128918 0.7232294 0.8581765 :EIG00056: 0.8863618 0.9141603 0.9265080 0.9314284 0.9534542 :EIG00061: 0.9534542 0.9553497 0.9752455 0.9752455 1.0668483 :EIG00066: 1.0668483 1.0899665 1.1743977 1.2648403 1.2648403 :EIG00071: 1.2708009 1.3248409 1.4000963 1.4472531 1.4522333 :EIG00076: 1.4522333 1.4640627 1.4640627 1.5429590 1.6150051 :EIG00081: 1.6231964 1.7366686 1.7366686 1.7552098 1.8074506 :EIG00086: 1.8136803 1.8136803 1.8223033 1.8752700 1.9959577 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200590 0.240785 2.00000000 :BAN00039: 39 0.215440 0.297463 2.00000000 :BAN00040: 40 0.234342 0.297463 2.00000000 :BAN00041: 41 0.267036 0.324345 2.00000000 :BAN00042: 42 0.298140 0.357326 2.00000000 :BAN00043: 43 0.304823 0.394946 2.00000000 :BAN00044: 44 0.304823 0.399381 2.00000000 :BAN00045: 45 0.357265 0.422333 1.93192446 :BAN00046: 46 0.358480 0.422333 1.90229252 :BAN00047: 47 0.378952 0.521242 0.08616680 :BAN00048: 48 0.378952 0.534077 0.07961621 :BAN00049: 49 0.464336 0.625442 0.00000000 :BAN00050: 50 0.464336 0.625442 0.00000000 :BAN00051: 51 0.662034 0.781318 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712892 0.835193 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1892 0.0270 2.1228 4.3116 0.0000 1.3042 1.2704 1.1715 2.4431 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2148 6.1149 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.831494 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1970 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.746010 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809395 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496675 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616907 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163261521 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6580716749 = 26.2415534967 sum_i Sigma_oo(i)*n(i)/2= 82.3434212833 *n/2= 82.3650872358 :EORB -0.691918586 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379429268 Ry :2S 001: 2S -59.303867263 Ry :2PP001: 2P* -51.006071755 Ry :2P 001: 2P -50.088649494 Ry :3S 001: 3S -5.972278346 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.322 0.000 0.000 -605.322 :1S 002: 1S -860.201292926 Ry :2S 002: 2S -108.334380610 Ry :2PP002: 2P* -96.690839126 Ry :2P 002: 2P -94.003567151 Ry :3S 002: 3S -13.091710238 Ry :3PP002: 3P* -9.180681126 Ry :3P 002: 3P -8.811641667 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.086 0.000 0.000 144.086 :1S 003: 1S -1169.979318168 Ry :2S 003: 2S -157.590125430 Ry :2PP003: 2P* -143.328362855 Ry :2P 003: 2P -138.300355309 Ry :3S 003: 3S -23.588823248 Ry :3PP003: 3P* -18.410044883 Ry :3P 003: 3P -17.639276768 Ry :3DD003: 3D* -8.552449835 Ry :3D 003: 3D -8.417953995 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733407119 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948877 0.000000 14883.129825 14889.078703 :RTO002: 2 38.930218 0.000000 34991.548868 35030.479087 :RTO003: 3 135.807873 0.000000 59854.015660 59989.823534 :RTO004: 4 23.399033 0.000000 439.210915 462.609947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379872 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000182 :DIS : CHARGE DISTANCE ( 0.0002139 for atom 1 spin 1) 0.0000683 :BIG check (qbig,qrms,qtot) 0.713D-04 0.767D-04 0.683D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15042 DISTAN 0.0000291 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000625 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.2605 Expected 0.1313 Next 0.5412 All 0.2615 :INFO : Bounds 0.175D+00 0.200D+00 0.185D+00 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 4.803 RED 0.260 PRED 0.131 NEXT 0.541 :INFO : DMIXM and Projections 0.175D+00 0.541D+00 :DIRP : |BROYD|= 0.730D-04 |PRATT|= 0.943D-04 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.515D-03 |PRATT|= 0.467D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379773 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.533 0.000 0.000 175.533 partial forces :FOR003: 3.ATOM 1.732 0.000 0.000 1.732 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.533 partial forces :FCA003: 3.ATOM 0.000 0.000 1.732 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.533000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.732000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE977:977. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.77300 *10**21 V / m**2 V20 TOT/SRF= 0.66944 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38650 0.00000 0.00000 -0.38650 0.00000 0.00000 0.00000 -0.38650 0.00000 0.00000 -0.38650 0.00000 0.00000 0.00000 0.77300 0.00000 0.00000 0.77300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77485 *10**21 V / m**2 V20 TOT/SRF= -2.40309 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38743 0.00000 0.00000 1.38743 0.00000 0.00000 0.00000 1.38743 0.00000 0.00000 1.38743 0.00000 0.00000 0.00000 -2.77485 0.00000 0.00000 -2.77485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83335 *10**21 V / m**2 V20 TOT/SRF= -1.58773 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91668 0.00000 0.00000 0.91668 0.00000 0.00000 0.00000 0.91668 0.00000 0.00000 0.91668 0.00000 0.00000 0.00000 -1.83335 0.00000 0.00000 -1.83335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68055 *10**21 V / m**2 V20 TOT/SRF= 1.45540 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 1.68055 0.00000 0.00000 1.68055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.963 0.000 0.000 780.963 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.406 0.000 0.000 -142.406 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439603E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637781E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :DEN : DENSITY INTEGRALS = -11403.528553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45162 -0.76326 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59169 v5,v5c,v5x 0.19304 0.78474 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837736 -3.4837736 -3.4790658 -3.4790658 -3.4735491 :EIG00006: -3.4725340 -2.0988430 -2.0987763 -2.0979237 -2.0978951 :EIG00011: -2.0978012 -2.0978012 -2.0977473 -2.0977473 -2.0965491 :EIG00016: -2.0965416 -2.0872191 -2.0826191 -1.3187825 -1.2843950 :EIG00021: -0.7668891 -0.7668891 -0.7626639 -0.7591471 -0.7591471 :EIG00026: -0.7488456 -0.4059821 -0.3169590 0.0156662 0.0183141 :EIG00031: 0.0183141 0.0391681 0.1086952 0.1086952 0.1355463 :EIG00036: 0.1762166 0.2072533 0.2072533 0.2524120 0.2774161 :EIG00041: 0.2774161 0.3556506 0.3925332 0.3949579 0.4221570 :EIG00046: 0.4221570 0.4388003 0.5192053 0.6254442 0.6254442 :EIG00051: 0.6770390 0.6781903 0.7128912 0.7232333 0.8581771 :EIG00056: 0.8863627 0.9141612 0.9265086 0.9314273 0.9534539 :EIG00061: 0.9534539 0.9553505 0.9752453 0.9752453 1.0668491 :EIG00066: 1.0668491 1.0899654 1.1743987 1.2648407 1.2648407 :EIG00071: 1.2708011 1.3248416 1.4000974 1.4472513 1.4522330 :EIG00076: 1.4522330 1.4640639 1.4640639 1.5429576 1.6150047 :EIG00081: 1.6231964 1.7366683 1.7366683 1.7552117 1.8074502 :EIG00086: 1.8136806 1.8136806 1.8223028 1.8752683 1.9959585 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200591 0.240786 2.00000000 :BAN00039: 39 0.215441 0.297463 2.00000000 :BAN00040: 40 0.234344 0.297463 2.00000000 :BAN00041: 41 0.267037 0.324351 2.00000000 :BAN00042: 42 0.298144 0.357328 2.00000000 :BAN00043: 43 0.304826 0.394956 2.00000000 :BAN00044: 44 0.304826 0.399383 2.00000000 :BAN00045: 45 0.357268 0.422336 1.93192510 :BAN00046: 46 0.358484 0.422336 1.90229507 :BAN00047: 47 0.378956 0.521245 0.08616561 :BAN00048: 48 0.378956 0.534080 0.07961422 :BAN00049: 49 0.464343 0.625444 0.00000000 :BAN00050: 50 0.464343 0.625444 0.00000000 :BAN00051: 51 0.662033 0.781319 0.00000000 :BAN00052: 52 0.678190 0.807569 0.00000000 :BAN00053: 53 0.712891 0.835193 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3048 1.2662 1.1707 2.4476 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.617926 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.764478 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810195 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616569 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162952950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379364980 Ry :2S 001: 2S -59.303825706 Ry :2PP001: 2P* -51.006027023 Ry :2P 001: 2P -50.088605048 Ry :3S 001: 3S -5.972267822 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.383 0.000 0.000 -605.383 :1S 002: 1S -860.201296879 Ry :2S 002: 2S -108.334383459 Ry :2PP002: 2P* -96.690842183 Ry :2P 002: 2P -94.003570181 Ry :3S 002: 3S -13.091710791 Ry :3PP002: 3P* -9.180681686 Ry :3P 002: 3P -8.811642196 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.127 0.000 0.000 144.127 :1S 003: 1S -1169.979315833 Ry :2S 003: 2S -157.590123581 Ry :2PP003: 2P* -143.328360902 Ry :2P 003: 2P -138.300353374 Ry :3S 003: 3S -23.588822688 Ry :3PP003: 3P* -18.410044303 Ry :3P 003: 3P -17.639276215 Ry :3DD003: 3D* -8.552449205 Ry :3D 003: 3D -8.417953375 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733397016 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948615 0.000000 14883.128760 14889.077375 :RTO002: 2 38.931719 0.000000 34991.548776 35030.480495 :RTO003: 3 135.807790 0.000000 59854.015513 59989.823303 :RTO004: 4 23.399005 0.000000 439.210907 462.609912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379773 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000109 :DIS : CHARGE DISTANCE ( 0.0001497 for atom 1 spin 1) 0.0000551 :BIG check (qbig,qrms,qtot) 0.499D-04 0.554D-04 0.551D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15038 DISTAN 0.0001564 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003294 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 5.3255 Expected 0.5412 Next 0.1439 All 5.2782 :INFO : Bounds 0.873D-01 0.200D+00 0.695D+00 0.873D-01 :DIRM : MEMORY 8/8 RESCALE 4.801 RED 5.326 PRED 0.541 NEXT 0.144 :INFO : DMIXM and Projections 0.873D-01 0.144D+00 :DIRP : |BROYD|= 0.904D-04 |PRATT|= 0.253D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.346D-03 |PRATT|= 0.123D-02 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176114 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379783 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725465 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.580 0.000 0.000 175.580 partial forces :FOR003: 3.ATOM 1.721 0.000 0.000 1.721 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.580 partial forces :FCA003: 3.ATOM 0.000 0.000 1.721 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.580000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.721000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE978:978. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.76980 *10**21 V / m**2 V20 TOT/SRF= 0.66667 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38490 0.00000 0.00000 -0.38490 0.00000 0.00000 0.00000 -0.38490 0.00000 0.00000 -0.38490 0.00000 0.00000 0.00000 0.76980 0.00000 0.00000 0.76980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77603 *10**21 V / m**2 V20 TOT/SRF= -2.40412 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38802 0.00000 0.00000 1.38802 0.00000 0.00000 0.00000 1.38802 0.00000 0.00000 1.38802 0.00000 0.00000 0.00000 -2.77603 0.00000 0.00000 -2.77603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83372 *10**21 V / m**2 V20 TOT/SRF= -1.58805 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91686 0.00000 0.00000 0.91686 0.00000 0.00000 0.00000 0.91686 0.00000 0.00000 0.91686 0.00000 0.00000 0.00000 -1.83372 0.00000 0.00000 -1.83372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68055 *10**21 V / m**2 V20 TOT/SRF= 1.45540 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 1.68055 0.00000 0.00000 1.68055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.899 0.000 0.000 780.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.371 0.000 0.000 -142.371 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637778E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :DEN : DENSITY INTEGRALS = -11403.528027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45162 -0.76326 v5,v5c,v5x -0.36602 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78474 -0.59169 v5,v5c,v5x 0.19304 0.78474 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837813 -3.4837813 -3.4790735 -3.4790735 -3.4735420 :EIG00006: -3.4725269 -2.0988447 -2.0987781 -2.0979254 -2.0978969 :EIG00011: -2.0978025 -2.0978025 -2.0977487 -2.0977487 -2.0965503 :EIG00016: -2.0965428 -2.0872198 -2.0826198 -1.3187854 -1.2843980 :EIG00021: -0.7668900 -0.7668900 -0.7626642 -0.7591480 -0.7591480 :EIG00026: -0.7488460 -0.4059819 -0.3169596 0.0156635 0.0183114 :EIG00031: 0.0183114 0.0391653 0.1086923 0.1086923 0.1355468 :EIG00036: 0.1762135 0.2072546 0.2072546 0.2524063 0.2774168 :EIG00041: 0.2774168 0.3556545 0.3925357 0.3949499 0.4221583 :EIG00046: 0.4221583 0.4387923 0.5192039 0.6254441 0.6254441 :EIG00051: 0.6770394 0.6781902 0.7128915 0.7232304 0.8581766 :EIG00056: 0.8863616 0.9141602 0.9265076 0.9314287 0.9534534 :EIG00061: 0.9534534 0.9553499 0.9752452 0.9752452 1.0668482 :EIG00066: 1.0668482 1.0899665 1.1743977 1.2648399 1.2648399 :EIG00071: 1.2708006 1.3248407 1.4000964 1.4472521 1.4522336 :EIG00076: 1.4522336 1.4640628 1.4640628 1.5429589 1.6150046 :EIG00081: 1.6231963 1.7366683 1.7366683 1.7552102 1.8074501 :EIG00086: 1.8136799 1.8136799 1.8223030 1.8752701 1.9959576 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200590 0.240785 2.00000000 :BAN00039: 39 0.215442 0.297464 2.00000000 :BAN00040: 40 0.234343 0.297464 2.00000000 :BAN00041: 41 0.267036 0.324348 2.00000000 :BAN00042: 42 0.298144 0.357332 2.00000000 :BAN00043: 43 0.304826 0.394948 2.00000000 :BAN00044: 44 0.304826 0.399386 2.00000000 :BAN00045: 45 0.357270 0.422337 1.93191908 :BAN00046: 46 0.358485 0.422337 1.90228980 :BAN00047: 47 0.378958 0.521244 0.08616825 :BAN00048: 48 0.378958 0.534078 0.07962286 :BAN00049: 49 0.464340 0.625444 0.00000000 :BAN00050: 50 0.464340 0.625444 0.00000000 :BAN00051: 51 0.662033 0.781319 0.00000000 :BAN00052: 52 0.678190 0.807569 0.00000000 :BAN00053: 53 0.712892 0.835193 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3048 1.2662 1.1707 2.4475 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.622473 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.764357 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810224 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496675 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616566 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163085191 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379380492 Ry :2S 001: 2S -59.303837199 Ry :2PP001: 2P* -51.006039100 Ry :2P 001: 2P -50.088617072 Ry :3S 001: 3S -5.972270987 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.348 0.000 0.000 -605.348 :1S 002: 1S -860.201295847 Ry :2S 002: 2S -108.334383138 Ry :2PP002: 2P* -96.690841720 Ry :2P 002: 2P -94.003569737 Ry :3S 002: 3S -13.091712280 Ry :3PP002: 3P* -9.180683174 Ry :3P 002: 3P -8.811643709 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.100 0.000 0.000 144.100 :1S 003: 1S -1169.979318667 Ry :2S 003: 2S -157.590125952 Ry :2PP003: 2P* -143.328363368 Ry :2P 003: 2P -138.300355824 Ry :3S 003: 3S -23.588823912 Ry :3PP003: 3P* -18.410045543 Ry :3P 003: 3P -17.639277430 Ry :3DD003: 3D* -8.552450482 Ry :3D 003: 3D -8.417954642 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733401743 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948585 0.000000 14883.129020 14889.077605 :RTO002: 2 38.931763 0.000000 34991.548741 35030.480504 :RTO003: 3 135.807787 0.000000 59854.015587 59989.823374 :RTO004: 4 23.399033 0.000000 439.210909 462.609942 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176091 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379534 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176114 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379783 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001720 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000195 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0001720 for atom 1 spin 1) 0.0000613 :BIG check (qbig,qrms,qtot) 0.573D-04 0.629D-04 0.613D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15039 DISTAN 0.0001511 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003189 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9673 Expected 0.1439 Next 0.0950 All 0.9682 :INFO : Bounds 0.902D-01 0.200D+00 0.105D+01 0.902D-01 :DIRM : MEMORY 8/8 RESCALE 4.799 RED 0.967 PRED 0.144 NEXT 0.095 :INFO : DMIXM and Projections 0.902D-01 0.950D-01 :DIRP : |BROYD|= 0.432D-03 |PRATT|= 0.253D-03 ANGLE= 141.6 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.123D-02 ANGLE= 142.3 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528457 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379711 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725464 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.551 0.000 0.000 175.551 partial forces :FOR003: 3.ATOM 1.729 0.000 0.000 1.729 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.551 partial forces :FCA003: 3.ATOM 0.000 0.000 1.729 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.551000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.729000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE979:979. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.78591 *10**21 V / m**2 V20 TOT/SRF= 0.68062 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39296 0.00000 0.00000 -0.39296 0.00000 0.00000 0.00000 -0.39296 0.00000 0.00000 -0.39296 0.00000 0.00000 0.00000 0.78591 0.00000 0.00000 0.78591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77099 *10**21 V / m**2 V20 TOT/SRF= -2.39974 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38549 0.00000 0.00000 1.38549 0.00000 0.00000 0.00000 1.38549 0.00000 0.00000 1.38549 0.00000 0.00000 0.00000 -2.77099 0.00000 0.00000 -2.77099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83179 *10**21 V / m**2 V20 TOT/SRF= -1.58638 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91590 0.00000 0.00000 0.91590 0.00000 0.00000 0.00000 0.91590 0.00000 0.00000 0.91590 0.00000 0.00000 0.00000 -1.83179 0.00000 0.00000 -1.83179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68059 *10**21 V / m**2 V20 TOT/SRF= 1.45544 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68059 0.00000 0.00000 1.68059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.237 0.000 0.000 781.237 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.570 0.000 0.000 -142.570 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037770E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037770E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441277E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637787E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637787E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171049E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171049E-01 :DEN : DENSITY INTEGRALS = -11403.529793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45159 -0.76327 v5,v5c,v5x -0.36601 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78474 -0.59170 v5,v5c,v5x 0.19305 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837504 -3.4837504 -3.4790424 -3.4790424 -3.4735862 :EIG00006: -3.4725711 -2.0988402 -2.0987736 -2.0979209 -2.0978924 :EIG00011: -2.0977997 -2.0977997 -2.0977459 -2.0977459 -2.0965483 :EIG00016: -2.0965407 -2.0872192 -2.0826192 -1.3187740 -1.2843860 :EIG00021: -0.7668882 -0.7668882 -0.7626652 -0.7591463 -0.7591463 :EIG00026: -0.7488465 -0.4059811 -0.3169567 0.0156739 0.0183218 :EIG00031: 0.0183218 0.0391762 0.1087038 0.1087038 0.1355437 :EIG00036: 0.1762288 0.2072456 0.2072456 0.2524321 0.2774126 :EIG00041: 0.2774126 0.3556292 0.3925179 0.3949854 0.4221490 :EIG00046: 0.4221490 0.4388263 0.5192094 0.6254414 0.6254414 :EIG00051: 0.6770346 0.6781911 0.7128882 0.7232442 0.8581775 :EIG00056: 0.8863645 0.9141627 0.9265099 0.9314219 0.9534562 :EIG00061: 0.9534562 0.9553515 0.9752450 0.9752450 1.0668513 :EIG00066: 1.0668513 1.0899598 1.1744022 1.2648432 1.2648432 :EIG00071: 1.2708017 1.3248439 1.4001009 1.4472496 1.4522317 :EIG00076: 1.4522317 1.4640668 1.4640668 1.5429545 1.6150040 :EIG00081: 1.6231969 1.7366683 1.7366683 1.7552153 1.8074516 :EIG00086: 1.8136832 1.8136832 1.8223000 1.8752615 1.9959621 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200596 0.240789 2.00000000 :BAN00039: 39 0.215437 0.297461 2.00000000 :BAN00040: 40 0.234347 0.297461 2.00000000 :BAN00041: 41 0.267037 0.324359 2.00000000 :BAN00042: 42 0.298141 0.357306 2.00000000 :BAN00043: 43 0.304822 0.394983 2.00000000 :BAN00044: 44 0.304822 0.399369 2.00000000 :BAN00045: 45 0.357256 0.422328 1.93194964 :BAN00046: 46 0.358474 0.422328 1.90231320 :BAN00047: 47 0.378944 0.521246 0.08615381 :BAN00048: 48 0.378944 0.534086 0.07957451 :BAN00049: 49 0.464349 0.625441 0.00000000 :BAN00050: 50 0.464349 0.625441 0.00000000 :BAN00051: 51 0.662032 0.781318 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712888 0.835195 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3049 1.2659 1.1706 2.4478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.599272 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818402 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.764914 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810141 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496664 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616575 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162748305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379308264 Ry :2S 001: 2S -59.303792163 Ry :2PP001: 2P* -51.005990366 Ry :2P 001: 2P -50.088568670 Ry :3S 001: 3S -5.972263938 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.533 0.000 0.000 -605.533 :1S 002: 1S -860.201310143 Ry :2S 002: 2S -108.334391565 Ry :2PP002: 2P* -96.690851227 Ry :2P 002: 2P -94.003579101 Ry :3S 002: 3S -13.091709103 Ry :3PP002: 3P* -9.180680014 Ry :3P 002: 3P -8.811640393 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.248 0.000 0.000 144.248 :1S 003: 1S -1169.979303960 Ry :2S 003: 2S -157.590114280 Ry :2PP003: 2P* -143.328351078 Ry :2P 003: 2P -138.300343638 Ry :3S 003: 3S -23.588819690 Ry :3PP003: 3P* -18.410041219 Ry :3P 003: 3P -17.639273270 Ry :3DD003: 3D* -8.552445924 Ry :3D 003: 3D -8.417950141 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733381826 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948694 0.000000 14883.127434 14889.076127 :RTO002: 2 38.931600 0.000000 34991.548867 35030.480467 :RTO003: 3 135.807813 0.000000 59854.015039 59989.822852 :RTO004: 4 23.398972 0.000000 439.210895 462.609866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175928 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528457 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379711 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000535 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000897 for atom 1 spin 1) 0.0000418 :BIG check (qbig,qrms,qtot) 0.299D-04 0.375D-04 0.418D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15038 DISTAN 0.0001784 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003766 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.1806 Expected 0.0950 Next 0.0802 All 1.1806 :INFO : Bounds 0.764D-01 0.200D+00 0.125D+01 0.764D-01 :DIRM : MEMORY 8/8 RESCALE 4.798 RED 1.181 PRED 0.095 NEXT 0.080 :INFO : DMIXM and Projections 0.764D-01 0.802D-01 :DIRP : |BROYD|= 0.604D-04 |PRATT|= 0.253D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.123D-02 ANGLE= 26.5 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379718 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.704 0.000 0.000 175.704 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 1.678 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.704 partial forces :FCA003: 3.ATOM 0.000 0.000 1.678 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.704000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.678000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE980:980. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.78337 *10**21 V / m**2 V20 TOT/SRF= 0.67842 -0.03318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39168 0.00000 0.00000 -0.39168 0.00000 0.00000 0.00000 -0.39168 0.00000 0.00000 -0.39168 0.00000 0.00000 0.00000 0.78337 0.00000 0.00000 0.78337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77176 *10**21 V / m**2 V20 TOT/SRF= -2.40041 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38588 0.00000 0.00000 1.38588 0.00000 0.00000 0.00000 1.38588 0.00000 0.00000 1.38588 0.00000 0.00000 0.00000 -2.77176 0.00000 0.00000 -2.77176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83199 *10**21 V / m**2 V20 TOT/SRF= -1.58655 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91600 0.00000 0.00000 0.91600 0.00000 0.00000 0.00000 0.91600 0.00000 0.00000 0.91600 0.00000 0.00000 0.00000 -1.83199 0.00000 0.00000 -1.83199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68059 *10**21 V / m**2 V20 TOT/SRF= 1.45543 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68059 0.00000 0.00000 1.68059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.207 0.000 0.000 781.207 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.555 0.000 0.000 -142.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441001E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637786E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637786E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171051E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171051E-01 :DEN : DENSITY INTEGRALS = -11403.529553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45160 -0.76327 v5,v5c,v5x -0.36601 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78474 -0.59170 v5,v5c,v5x 0.19305 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837563 -3.4837563 -3.4790484 -3.4790484 -3.4735804 :EIG00006: -3.4725653 -2.0988409 -2.0987743 -2.0979216 -2.0978930 :EIG00011: -2.0978002 -2.0978002 -2.0977463 -2.0977463 -2.0965487 :EIG00016: -2.0965411 -2.0872189 -2.0826190 -1.3187743 -1.2843863 :EIG00021: -0.7668881 -0.7668881 -0.7626648 -0.7591461 -0.7591461 :EIG00026: -0.7488462 -0.4059817 -0.3169573 0.0156735 0.0183215 :EIG00031: 0.0183215 0.0391759 0.1087034 0.1087034 0.1355437 :EIG00036: 0.1762258 0.2072462 0.2072462 0.2524267 0.2774125 :EIG00041: 0.2774125 0.3556322 0.3925200 0.3949787 0.4221495 :EIG00046: 0.4221495 0.4388198 0.5192086 0.6254415 0.6254415 :EIG00051: 0.6770354 0.6781909 0.7128889 0.7232414 0.8581775 :EIG00056: 0.8863646 0.9141628 0.9265100 0.9314225 0.9534555 :EIG00061: 0.9534555 0.9553516 0.9752450 0.9752450 1.0668510 :EIG00066: 1.0668510 1.0899608 1.1744015 1.2648428 1.2648428 :EIG00071: 1.2708014 1.3248438 1.4000997 1.4472497 1.4522315 :EIG00076: 1.4522315 1.4640666 1.4640666 1.5429545 1.6150040 :EIG00081: 1.6231968 1.7366682 1.7366682 1.7552147 1.8074515 :EIG00086: 1.8136828 1.8136828 1.8223006 1.8752625 1.9959616 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200595 0.240788 2.00000000 :BAN00039: 39 0.215437 0.297460 2.00000000 :BAN00040: 40 0.234346 0.297460 2.00000000 :BAN00041: 41 0.267036 0.324356 2.00000000 :BAN00042: 42 0.298140 0.357309 2.00000000 :BAN00043: 43 0.304822 0.394977 2.00000000 :BAN00044: 44 0.304822 0.399371 2.00000000 :BAN00045: 45 0.357257 0.422328 1.93194756 :BAN00046: 46 0.358475 0.422328 1.90231267 :BAN00047: 47 0.378945 0.521245 0.08615718 :BAN00048: 48 0.378945 0.534085 0.07958259 :BAN00049: 49 0.464347 0.625441 0.00000000 :BAN00050: 50 0.464347 0.625441 0.00000000 :BAN00051: 51 0.662032 0.781318 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712889 0.835194 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3049 1.2660 1.1706 2.4477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.602881 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.764817 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810140 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496665 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616581 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162807513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379318179 Ry :2S 001: 2S -59.303798770 Ry :2PP001: 2P* -51.005997418 Ry :2P 001: 2P -50.088575683 Ry :3S 001: 3S -5.972266075 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.514 0.000 0.000 -605.514 :1S 002: 1S -860.201308756 Ry :2S 002: 2S -108.334390851 Ry :2PP002: 2P* -96.690850392 Ry :2P 002: 2P -94.003578283 Ry :3S 002: 3S -13.091709601 Ry :3PP002: 3P* -9.180680509 Ry :3P 002: 3P -8.811640903 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.237 0.000 0.000 144.237 :1S 003: 1S -1169.979305273 Ry :2S 003: 2S -157.590115269 Ry :2PP003: 2P* -143.328352133 Ry :2P 003: 2P -138.300344682 Ry :3S 003: 3S -23.588819874 Ry :3PP003: 3P* -18.410041413 Ry :3P 003: 3P -17.639273447 Ry :3DD003: 3D* -8.552446143 Ry :3D 003: 3D -8.417950355 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733382510 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948687 0.000000 14883.127624 14889.076311 :RTO002: 2 38.931619 0.000000 34991.548856 35030.480475 :RTO003: 3 135.807808 0.000000 59854.015101 59989.822909 :RTO004: 4 23.398974 0.000000 439.210896 462.609869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175925 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379533 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379718 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000990 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000530 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0000990 for atom 1 spin 1) 0.0000438 :BIG check (qbig,qrms,qtot) 0.330D-04 0.402D-04 0.438D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15038 DISTAN 0.0001743 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003678 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9767 Expected 0.0802 Next 0.0656 All 0.9768 :INFO : Bounds 0.782D-01 0.200D+00 0.153D+01 0.782D-01 :DIRM : MEMORY 8/8 RESCALE 4.796 RED 0.977 PRED 0.080 NEXT 0.066 :INFO : DMIXM and Projections 0.782D-01 0.656D-01 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.253D-03 ANGLE= 111.7 DEGREES :DIRB : |BROYD|= 0.442D-03 |PRATT|= 0.123D-02 ANGLE= 132.0 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176042 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379758 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.693 0.000 0.000 175.693 partial forces :FOR003: 3.ATOM 1.682 0.000 0.000 1.682 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.693 partial forces :FCA003: 3.ATOM 0.000 0.000 1.682 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.682000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE981:981. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.78707 *10**21 V / m**2 V20 TOT/SRF= 0.68162 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39354 0.00000 0.00000 -0.39354 0.00000 0.00000 0.00000 -0.39354 0.00000 0.00000 -0.39354 0.00000 0.00000 0.00000 0.78707 0.00000 0.00000 0.78707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77161 *10**21 V / m**2 V20 TOT/SRF= -2.40029 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38581 0.00000 0.00000 1.38581 0.00000 0.00000 0.00000 1.38581 0.00000 0.00000 1.38581 0.00000 0.00000 0.00000 -2.77161 0.00000 0.00000 -2.77161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83261 *10**21 V / m**2 V20 TOT/SRF= -1.58709 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91630 0.00000 0.00000 0.91630 0.00000 0.00000 0.00000 0.91630 0.00000 0.00000 0.91630 0.00000 0.00000 0.00000 -1.83261 0.00000 0.00000 -1.83261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68060 *10**21 V / m**2 V20 TOT/SRF= 1.45544 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68060 0.00000 0.00000 1.68060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.129 0.000 0.000 781.129 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.450 0.000 0.000 -142.450 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037955E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037955E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441187E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637755E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637755E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171036E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171036E-01 :DEN : DENSITY INTEGRALS = -11403.528912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45157 -0.76327 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78474 -0.59169 v5,v5c,v5x 0.19305 0.78474 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837502 -3.4837502 -3.4790423 -3.4790423 -3.4735940 :EIG00006: -3.4725789 -2.0988448 -2.0987782 -2.0979255 -2.0978970 :EIG00011: -2.0978035 -2.0978035 -2.0977496 -2.0977496 -2.0965518 :EIG00016: -2.0965443 -2.0872204 -2.0826203 -1.3187844 -1.2843968 :EIG00021: -0.7668905 -0.7668905 -0.7626653 -0.7591484 -0.7591484 :EIG00026: -0.7488469 -0.4059790 -0.3169579 0.0156652 0.0183122 :EIG00031: 0.0183122 0.0391660 0.1086933 0.1086933 0.1355444 :EIG00036: 0.1762324 0.2072456 0.2072456 0.2524376 0.2774133 :EIG00041: 0.2774133 0.3556259 0.3925139 0.3949889 0.4221494 :EIG00046: 0.4221494 0.4388292 0.5192079 0.6254377 0.6254377 :EIG00051: 0.6770317 0.6781906 0.7128849 0.7232468 0.8581761 :EIG00056: 0.8863609 0.9141588 0.9265068 0.9314234 0.9534578 :EIG00061: 0.9534578 0.9553486 0.9752449 0.9752449 1.0668492 :EIG00066: 1.0668492 1.0899581 1.1744020 1.2648420 1.2648420 :EIG00071: 1.2708007 1.3248419 1.4001017 1.4472511 1.4522345 :EIG00076: 1.4522345 1.4640634 1.4640634 1.5429593 1.6150032 :EIG00081: 1.6231968 1.7366682 1.7366682 1.7552133 1.8074508 :EIG00086: 1.8136821 1.8136821 1.8222974 1.8752618 1.9959602 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200599 0.240790 2.00000000 :BAN00039: 39 0.215437 0.297465 2.00000000 :BAN00040: 40 0.234348 0.297465 2.00000000 :BAN00041: 41 0.267038 0.324361 2.00000000 :BAN00042: 42 0.298143 0.357303 2.00000000 :BAN00043: 43 0.304820 0.394987 2.00000000 :BAN00044: 44 0.304820 0.399365 2.00000000 :BAN00045: 45 0.357254 0.422328 1.93194764 :BAN00046: 46 0.358472 0.422328 1.90230812 :BAN00047: 47 0.378942 0.521244 0.08615482 :BAN00048: 48 0.378942 0.534085 0.07956995 :BAN00049: 49 0.464350 0.625438 0.00000000 :BAN00050: 50 0.464350 0.625438 0.00000000 :BAN00051: 51 0.662028 0.781317 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712885 0.835195 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3049 1.2659 1.1706 2.4478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.596906 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.764829 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810259 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616539 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163020688 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379323223 Ry :2S 001: 2S -59.303807155 Ry :2PP001: 2P* -51.006005502 Ry :2P 001: 2P -50.088583791 Ry :3S 001: 3S -5.972267301 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.498 0.000 0.000 -605.498 :1S 002: 1S -860.201308435 Ry :2S 002: 2S -108.334391005 Ry :2PP002: 2P* -96.690850390 Ry :2P 002: 2P -94.003578301 Ry :3S 002: 3S -13.091713124 Ry :3PP002: 3P* -9.180684052 Ry :3P 002: 3P -8.811644506 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.148 0.000 0.000 144.148 :1S 003: 1S -1169.979309835 Ry :2S 003: 2S -157.590118989 Ry :2PP003: 2P* -143.328356027 Ry :2P 003: 2P -138.300348547 Ry :3S 003: 3S -23.588821605 Ry :3PP003: 3P* -18.410043176 Ry :3P 003: 3P -17.639275169 Ry :3DD003: 3D* -8.552447979 Ry :3D 003: 3D -8.417952176 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733400040 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948609 0.000000 14883.127566 14889.076175 :RTO002: 2 38.931708 0.000000 34991.548666 35030.480375 :RTO003: 3 135.807776 0.000000 59854.015128 59989.822905 :RTO004: 4 23.399024 0.000000 439.210904 462.609928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379512 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176042 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379758 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000376 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000194 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0001140 for atom 1 spin 1) 0.0000452 :BIG check (qbig,qrms,qtot) 0.380D-04 0.431D-04 0.452D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15038 DISTAN 0.0001800 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003812 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 1.0348 Expected 0.0656 Next 0.0640 All 1.0363 :INFO : Bounds 0.755D-01 0.200D+00 0.156D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 4.794 RED 1.035 PRED 0.066 NEXT 0.064 :INFO : DMIXM and Projections 0.755D-01 0.640D-01 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.252D-03 ANGLE= 152.9 DEGREES :DIRB : |BROYD|= 0.495D-03 |PRATT|= 0.123D-02 ANGLE= 160.7 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379754 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966642 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725474 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.631 0.000 0.000 175.631 partial forces :FOR003: 3.ATOM 1.698 0.000 0.000 1.698 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.631 partial forces :FCA003: 3.ATOM 0.000 0.000 1.698 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.631000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.698000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE982:982. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.79243 *10**21 V / m**2 V20 TOT/SRF= 0.68627 -0.03313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39622 0.00000 0.00000 -0.39622 0.00000 0.00000 0.00000 -0.39622 0.00000 0.00000 -0.39622 0.00000 0.00000 0.00000 0.79243 0.00000 0.00000 0.79243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76998 *10**21 V / m**2 V20 TOT/SRF= -2.39888 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38499 0.00000 0.00000 1.38499 0.00000 0.00000 0.00000 1.38499 0.00000 0.00000 1.38499 0.00000 0.00000 0.00000 -2.76998 0.00000 0.00000 -2.76998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83231 *10**21 V / m**2 V20 TOT/SRF= -1.58683 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91616 0.00000 0.00000 0.91616 0.00000 0.00000 0.00000 0.91616 0.00000 0.00000 0.91616 0.00000 0.00000 0.00000 -1.83231 0.00000 0.00000 -1.83231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68061 *10**21 V / m**2 V20 TOT/SRF= 1.45545 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68061 0.00000 0.00000 1.68061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.195 0.000 0.000 781.195 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.473 0.000 0.000 -142.473 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038081E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441707E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441707E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637750E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :DEN : DENSITY INTEGRALS = -11403.529195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45156 -0.76328 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78474 -0.59170 v5,v5c,v5x 0.19305 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837404 -3.4837404 -3.4790325 -3.4790325 -3.4736087 :EIG00006: -3.4725937 -2.0988438 -2.0987771 -2.0979244 -2.0978959 :EIG00011: -2.0978028 -2.0978028 -2.0977489 -2.0977489 -2.0965513 :EIG00016: -2.0965437 -2.0872200 -2.0826200 -1.3187839 -1.2843964 :EIG00021: -0.7668900 -0.7668900 -0.7626651 -0.7591479 -0.7591479 :EIG00026: -0.7488468 -0.4059783 -0.3169572 0.0156659 0.0183126 :EIG00031: 0.0183126 0.0391665 0.1086937 0.1086937 0.1355437 :EIG00036: 0.1762378 0.2072431 0.2072431 0.2524471 0.2774124 :EIG00041: 0.2774124 0.3556181 0.3925081 0.3950007 0.4221469 :EIG00046: 0.4221469 0.4388407 0.5192093 0.6254363 0.6254363 :EIG00051: 0.6770299 0.6781907 0.7128835 0.7232515 0.8581762 :EIG00056: 0.8863614 0.9141589 0.9265071 0.9314218 0.9534591 :EIG00061: 0.9534591 0.9553484 0.9752450 0.9752450 1.0668497 :EIG00066: 1.0668497 1.0899559 1.1744033 1.2648428 1.2648428 :EIG00071: 1.2708010 1.3248424 1.4001033 1.4472507 1.4522344 :EIG00076: 1.4522344 1.4640639 1.4640639 1.5429589 1.6150033 :EIG00081: 1.6231969 1.7366682 1.7366682 1.7552147 1.8074512 :EIG00086: 1.8136829 1.8136829 1.8222963 1.8752594 1.9959610 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200602 0.240792 2.00000000 :BAN00039: 39 0.215436 0.297466 2.00000000 :BAN00040: 40 0.234349 0.297466 2.00000000 :BAN00041: 41 0.267039 0.324366 2.00000000 :BAN00042: 42 0.298143 0.357295 2.00000000 :BAN00043: 43 0.304818 0.394999 2.00000000 :BAN00044: 44 0.304818 0.399360 2.00000000 :BAN00045: 45 0.357250 0.422326 1.93201607 :BAN00046: 46 0.358468 0.422326 1.90226823 :BAN00047: 47 0.378938 0.521244 0.08615647 :BAN00048: 48 0.378938 0.534088 0.07955923 :BAN00049: 49 0.464353 0.625436 0.00000000 :BAN00050: 50 0.464353 0.625436 0.00000000 :BAN00051: 51 0.662027 0.781316 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712884 0.835195 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3050 1.2658 1.1705 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.589343 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.764958 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810261 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496672 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616531 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162957677 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379314962 Ry :2S 001: 2S -59.303801413 Ry :2PP001: 2P* -51.005999424 Ry :2P 001: 2P -50.088577743 Ry :3S 001: 3S -5.972265528 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.541 0.000 0.000 -605.541 :1S 002: 1S -860.201309965 Ry :2S 002: 2S -108.334391675 Ry :2PP002: 2P* -96.690851211 Ry :2P 002: 2P -94.003579102 Ry :3S 002: 3S -13.091712317 Ry :3PP002: 3P* -9.180683250 Ry :3P 002: 3P -8.811643687 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.164 0.000 0.000 144.164 :1S 003: 1S -1169.979307254 Ry :2S 003: 2S -157.590116828 Ry :2PP003: 2P* -143.328353782 Ry :2P 003: 2P -138.300346316 Ry :3S 003: 3S -23.588820489 Ry :3PP003: 3P* -18.410042046 Ry :3P 003: 3P -17.639274064 Ry :3DD003: 3D* -8.552446820 Ry :3D 003: 3D -8.417951026 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733400038 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948621 0.000000 14883.127365 14889.075986 :RTO002: 2 38.931678 0.000000 34991.548684 35030.480362 :RTO003: 3 135.807768 0.000000 59854.015047 59989.822815 :RTO004: 4 23.399024 0.000000 439.210904 462.609929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529216 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176039 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379503 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379754 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966642 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000200 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0001022 for atom 1 spin 1) 0.0000428 :BIG check (qbig,qrms,qtot) 0.341D-04 0.395D-04 0.428D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15039 DISTAN 0.0001886 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003995 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 1.0478 Expected 0.0640 Next 0.0651 All 1.0479 :INFO : Bounds 0.720D-01 0.200D+00 0.154D+01 0.720D-01 :DIRM : MEMORY 8/8 RESCALE 4.793 RED 1.048 PRED 0.064 NEXT 0.065 :INFO : DMIXM and Projections 0.720D-01 0.651D-01 :DIRP : |BROYD|= 0.889D-04 |PRATT|= 0.252D-03 ANGLE= 145.3 DEGREES :DIRB : |BROYD|= 0.345D-03 |PRATT|= 0.123D-02 ANGLE= 154.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.654 0.000 0.000 175.654 partial forces :FOR003: 3.ATOM 1.691 0.000 0.000 1.691 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.654 partial forces :FCA003: 3.ATOM 0.000 0.000 1.691 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.654000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.691000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE983:983. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.79601 *10**21 V / m**2 V20 TOT/SRF= 0.68936 -0.03312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39800 0.00000 0.00000 -0.39800 0.00000 0.00000 0.00000 -0.39800 0.00000 0.00000 -0.39800 0.00000 0.00000 0.00000 0.79601 0.00000 0.00000 0.79601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76876 *10**21 V / m**2 V20 TOT/SRF= -2.39782 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38438 0.00000 0.00000 1.38438 0.00000 0.00000 0.00000 1.38438 0.00000 0.00000 1.38438 0.00000 0.00000 0.00000 -2.76876 0.00000 0.00000 -2.76876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83194 *10**21 V / m**2 V20 TOT/SRF= -1.58651 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91597 0.00000 0.00000 0.91597 0.00000 0.00000 0.00000 0.91597 0.00000 0.00000 0.91597 0.00000 0.00000 0.00000 -1.83194 0.00000 0.00000 -1.83194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68061 *10**21 V / m**2 V20 TOT/SRF= 1.45545 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 1.68061 0.00000 0.00000 1.68061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.245 0.000 0.000 781.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.503 0.000 0.000 -142.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038091E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442098E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442098E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637753E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171031E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171031E-01 :DEN : DENSITY INTEGRALS = -11403.529506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45155 -0.76328 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837335 -3.4837335 -3.4790256 -3.4790256 -3.4736176 :EIG00006: -3.4726026 -2.0988423 -2.0987757 -2.0979230 -2.0978944 :EIG00011: -2.0978018 -2.0978018 -2.0977479 -2.0977479 -2.0965504 :EIG00016: -2.0965428 -2.0872199 -2.0826199 -1.3187824 -1.2843948 :EIG00021: -0.7668897 -0.7668897 -0.7626654 -0.7591477 -0.7591477 :EIG00026: -0.7488470 -0.4059777 -0.3169563 0.0156674 0.0183139 :EIG00031: 0.0183139 0.0391679 0.1086952 0.1086952 0.1355434 :EIG00036: 0.1762412 0.2072417 0.2072417 0.2524531 0.2774119 :EIG00041: 0.2774119 0.3556133 0.3925047 0.3950085 0.4221454 :EIG00046: 0.4221454 0.4388484 0.5192105 0.6254360 0.6254360 :EIG00051: 0.6770290 0.6781910 0.7128829 0.7232546 0.8581763 :EIG00056: 0.8863618 0.9141593 0.9265075 0.9314207 0.9534598 :EIG00061: 0.9534598 0.9553486 0.9752450 0.9752450 1.0668503 :EIG00066: 1.0668503 1.0899547 1.1744042 1.2648435 1.2648435 :EIG00071: 1.2708014 1.3248429 1.4001045 1.4472505 1.4522341 :EIG00076: 1.4522341 1.4640646 1.4640646 1.5429583 1.6150032 :EIG00081: 1.6231971 1.7366683 1.7366683 1.7552157 1.8074511 :EIG00086: 1.8136836 1.8136836 1.8222958 1.8752578 1.9959617 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200604 0.240793 2.00000000 :BAN00039: 39 0.215435 0.297465 2.00000000 :BAN00040: 40 0.234351 0.297465 2.00000000 :BAN00041: 41 0.267039 0.324369 2.00000000 :BAN00042: 42 0.298143 0.357291 2.00000000 :BAN00043: 43 0.304818 0.395007 2.00000000 :BAN00044: 44 0.304818 0.399357 2.00000000 :BAN00045: 45 0.357247 0.422324 1.93196897 :BAN00046: 46 0.358466 0.422324 1.90232719 :BAN00047: 47 0.378936 0.521244 0.08615407 :BAN00048: 48 0.378936 0.534090 0.07954977 :BAN00049: 49 0.464355 0.625436 0.00000000 :BAN00050: 50 0.464355 0.625436 0.00000000 :BAN00051: 51 0.662027 0.781316 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712883 0.835196 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3050 1.2658 1.1705 2.4480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.584467 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.765072 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810242 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616528 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162876881 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379306019 Ry :2S 001: 2S -59.303794981 Ry :2PP001: 2P* -51.005992648 Ry :2P 001: 2P -50.088570998 Ry :3S 001: 3S -5.972263744 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.570 0.000 0.000 -605.570 :1S 002: 1S -860.201311768 Ry :2S 002: 2S -108.334392514 Ry :2PP002: 2P* -96.690852230 Ry :2P 002: 2P -94.003580097 Ry :3S 002: 3S -13.091711164 Ry :3PP002: 3P* -9.180682099 Ry :3P 002: 3P -8.811642508 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.186 0.000 0.000 144.186 :1S 003: 1S -1169.979304655 Ry :2S 003: 2S -157.590114768 Ry :2PP003: 2P* -143.328351612 Ry :2P 003: 2P -138.300344165 Ry :3S 003: 3S -23.588819745 Ry :3PP003: 3P* -18.410041284 Ry :3P 003: 3P -17.639273331 Ry :3DD003: 3D* -8.552446018 Ry :3D 003: 3D -8.417950234 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733397572 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948639 0.000000 14883.127178 14889.075817 :RTO002: 2 38.931639 0.000000 34991.548726 35030.480366 :RTO003: 3 135.807772 0.000000 59854.014959 59989.822731 :RTO004: 4 23.399000 0.000000 439.210903 462.609903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529233 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379504 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000899 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0000899 for atom 1 spin 1) 0.0000397 :BIG check (qbig,qrms,qtot) 0.300D-04 0.358D-04 0.397D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15039 DISTAN 0.0001943 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004114 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 1.0300 Expected 0.0651 Next 0.0644 All 1.0299 :INFO : Bounds 0.699D-01 0.200D+00 0.155D+01 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 4.793 RED 1.030 PRED 0.065 NEXT 0.064 :INFO : DMIXM and Projections 0.699D-01 0.644D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.252D-03 ANGLE= 152.2 DEGREES :DIRB : |BROYD|= 0.503D-03 |PRATT|= 0.123D-02 ANGLE= 148.8 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176103 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379749 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725480 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.675 0.000 0.000 175.675 partial forces :FOR003: 3.ATOM 1.683 0.000 0.000 1.683 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.675 partial forces :FCA003: 3.ATOM 0.000 0.000 1.683 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.675000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.683000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE984:984. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.79966 *10**21 V / m**2 V20 TOT/SRF= 0.69253 -0.03310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39983 0.00000 0.00000 -0.39983 0.00000 0.00000 0.00000 -0.39983 0.00000 0.00000 -0.39983 0.00000 0.00000 0.00000 0.79966 0.00000 0.00000 0.79966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76796 *10**21 V / m**2 V20 TOT/SRF= -2.39712 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38398 0.00000 0.00000 1.38398 0.00000 0.00000 0.00000 1.38398 0.00000 0.00000 1.38398 0.00000 0.00000 0.00000 -2.76796 0.00000 0.00000 -2.76796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83188 *10**21 V / m**2 V20 TOT/SRF= -1.58646 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91594 0.00000 0.00000 0.91594 0.00000 0.00000 0.00000 0.91594 0.00000 0.00000 0.91594 0.00000 0.00000 0.00000 -1.83188 0.00000 0.00000 -1.83188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68063 *10**21 V / m**2 V20 TOT/SRF= 1.45547 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 1.68063 0.00000 0.00000 1.68063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.358 0.000 0.000 781.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.537 0.000 0.000 -142.537 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637742E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637742E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171034E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171034E-01 :DEN : DENSITY INTEGRALS = -11403.530109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45155 -0.76328 v5,v5c,v5x -0.36601 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837252 -3.4837252 -3.4790172 -3.4790172 -3.4736300 :EIG00006: -3.4726150 -2.0988425 -2.0987759 -2.0979232 -2.0978946 :EIG00011: -2.0978019 -2.0978019 -2.0977480 -2.0977480 -2.0965506 :EIG00016: -2.0965430 -2.0872182 -2.0826182 -1.3187786 -1.2843908 :EIG00021: -0.7668880 -0.7668880 -0.7626638 -0.7591460 -0.7591460 :EIG00026: -0.7488453 -0.4059792 -0.3169574 0.0156708 0.0183176 :EIG00031: 0.0183176 0.0391715 0.1086991 0.1086991 0.1355417 :EIG00036: 0.1762449 0.2072379 0.2072379 0.2524597 0.2774092 :EIG00041: 0.2774092 0.3556055 0.3924992 0.3950179 0.4221420 :EIG00046: 0.4221420 0.4388575 0.5192116 0.6254340 0.6254340 :EIG00051: 0.6770273 0.6781906 0.7128814 0.7232579 0.8581771 :EIG00056: 0.8863634 0.9141601 0.9265088 0.9314182 0.9534606 :EIG00061: 0.9534606 0.9553493 0.9752453 0.9752453 1.0668512 :EIG00066: 1.0668512 1.0899523 1.1744057 1.2648443 1.2648443 :EIG00071: 1.2708013 1.3248441 1.4001048 1.4472485 1.4522332 :EIG00076: 1.4522332 1.4640654 1.4640654 1.5429566 1.6150026 :EIG00081: 1.6231972 1.7366679 1.7366679 1.7552177 1.8074513 :EIG00086: 1.8136839 1.8136839 1.8222948 1.8752548 1.9959627 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200605 0.240793 2.00000000 :BAN00039: 39 0.215433 0.297464 2.00000000 :BAN00040: 40 0.234351 0.297464 2.00000000 :BAN00041: 41 0.267038 0.324371 2.00000000 :BAN00042: 42 0.298142 0.357283 2.00000000 :BAN00043: 43 0.304816 0.395016 2.00000000 :BAN00044: 44 0.304816 0.399352 2.00000000 :BAN00045: 45 0.357242 0.422321 1.93197777 :BAN00046: 46 0.358463 0.422321 1.90233439 :BAN00047: 47 0.378931 0.521244 0.08615090 :BAN00048: 48 0.378931 0.534091 0.07953694 :BAN00049: 49 0.464358 0.625434 0.00000000 :BAN00050: 50 0.464358 0.625434 0.00000000 :BAN00051: 51 0.662026 0.781316 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712881 0.835196 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3050 1.2657 1.1704 2.4480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.578034 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.765096 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810239 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616549 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162802164 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379277868 Ry :2S 001: 2S -59.303778186 Ry :2PP001: 2P* -51.005974270 Ry :2P 001: 2P -50.088552763 Ry :3S 001: 3S -5.972261872 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.643 0.000 0.000 -605.643 :1S 002: 1S -860.201312691 Ry :2S 002: 2S -108.334393159 Ry :2PP002: 2P* -96.690852928 Ry :2P 002: 2P -94.003580789 Ry :3S 002: 3S -13.091711284 Ry :3PP002: 3P* -9.180682230 Ry :3P 002: 3P -8.811642636 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.210 0.000 0.000 144.210 :1S 003: 1S -1169.979302473 Ry :2S 003: 2S -157.590112648 Ry :2PP003: 2P* -143.328349477 Ry :2P 003: 2P -138.300342032 Ry :3S 003: 3S -23.588817859 Ry :3PP003: 3P* -18.410039395 Ry :3P 003: 3P -17.639271447 Ry :3DD003: 3D* -8.552444119 Ry :3D 003: 3D -8.417948337 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733391249 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948670 0.000000 14883.126637 14889.075307 :RTO002: 2 38.931626 0.000000 34991.548666 35030.480292 :RTO003: 3 135.807760 0.000000 59854.014911 59989.822671 :RTO004: 4 23.398989 0.000000 439.210898 462.609887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379492 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176103 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379749 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000211 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0000711 for atom 1 spin 1) 0.0000345 :BIG check (qbig,qrms,qtot) 0.237D-04 0.302D-04 0.345D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15037 DISTAN 0.0002021 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004277 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 1.0397 Expected 0.0644 Next 0.0209 All 1.0396 :INFO : Bounds 0.673D-01 0.200D+00 0.477D+01 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 4.791 RED 1.040 PRED 0.064 NEXT 0.021 :INFO : DMIXM and Projections 0.673D-01 0.209D-01 :DIRP : |BROYD|= 0.642D-03 |PRATT|= 0.252D-03 ANGLE= 125.5 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.123D-02 ANGLE= 150.2 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379940 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725482 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.715 0.000 0.000 175.715 partial forces :FOR003: 3.ATOM 1.673 0.000 0.000 1.673 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.715 partial forces :FCA003: 3.ATOM 0.000 0.000 1.673 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.673000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE985:985. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.81027 *10**21 V / m**2 V20 TOT/SRF= 0.70171 -0.03303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40513 0.00000 0.00000 -0.40513 0.00000 0.00000 0.00000 -0.40513 0.00000 0.00000 -0.40513 0.00000 0.00000 0.00000 0.81027 0.00000 0.00000 0.81027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.76769 *10**21 V / m**2 V20 TOT/SRF= -2.39689 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38384 0.00000 0.00000 1.38384 0.00000 0.00000 0.00000 1.38384 0.00000 0.00000 1.38384 0.00000 0.00000 0.00000 -2.76769 0.00000 0.00000 -2.76769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83454 *10**21 V / m**2 V20 TOT/SRF= -1.58876 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91727 0.00000 0.00000 0.91727 0.00000 0.00000 0.00000 0.91727 0.00000 0.00000 0.91727 0.00000 0.00000 0.00000 -1.83454 0.00000 0.00000 -1.83454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68074 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68074 0.00000 0.00000 1.68074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.644 0.000 0.000 781.644 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.422 0.000 0.000 -142.422 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442799E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442799E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637625E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637625E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :DEN : DENSITY INTEGRALS = -11403.531205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45151 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45151 -0.76329 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78474 -0.59169 v5,v5c,v5x 0.19305 0.78474 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837031 -3.4837031 -3.4789951 -3.4789951 -3.4736851 :EIG00006: -3.4726701 -2.0988503 -2.0987837 -2.0979309 -2.0979024 :EIG00011: -2.0978066 -2.0978066 -2.0977528 -2.0977528 -2.0965544 :EIG00016: -2.0965469 -2.0872068 -2.0826068 -1.3187732 -1.2843858 :EIG00021: -0.7668792 -0.7668792 -0.7626506 -0.7591371 -0.7591371 :EIG00026: -0.7488325 -0.4059879 -0.3169682 0.0156753 0.0183233 :EIG00031: 0.0183233 0.0391759 0.1087042 0.1087042 0.1355339 :EIG00036: 0.1762568 0.2072187 0.2072187 0.2524815 0.2773936 :EIG00041: 0.2773936 0.3555705 0.3924723 0.3950462 0.4221257 :EIG00046: 0.4221257 0.4388845 0.5192120 0.6254178 0.6254178 :EIG00051: 0.6770173 0.6781867 0.7128713 0.7232671 0.8581804 :EIG00056: 0.8863683 0.9141601 0.9265127 0.9314085 0.9534647 :EIG00061: 0.9534647 0.9553502 0.9752481 0.9752481 1.0668523 :EIG00066: 1.0668523 1.0899407 1.1744110 1.2648453 1.2648453 :EIG00071: 1.2707987 1.3248471 1.4001021 1.4472383 1.4522303 :EIG00076: 1.4522303 1.4640638 1.4640638 1.5429530 1.6149983 :EIG00081: 1.6231974 1.7366650 1.7366650 1.7552245 1.8074498 :EIG00086: 1.8136815 1.8136815 1.8222889 1.8752425 1.9959629 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200605 0.240785 2.00000000 :BAN00039: 39 0.215418 0.297460 2.00000000 :BAN00040: 40 0.234348 0.297460 2.00000000 :BAN00041: 41 0.267028 0.324377 2.00000000 :BAN00042: 42 0.298134 0.357248 2.00000000 :BAN00043: 43 0.304804 0.395044 2.00000000 :BAN00044: 44 0.304804 0.399326 2.00000000 :BAN00045: 45 0.357220 0.422305 1.93200889 :BAN00046: 46 0.358443 0.422305 1.90235758 :BAN00047: 47 0.378908 0.521237 0.08614403 :BAN00048: 48 0.378908 0.534094 0.07948950 :BAN00049: 49 0.464359 0.625418 0.00000000 :BAN00050: 50 0.464359 0.625418 0.00000000 :BAN00051: 51 0.662019 0.781311 0.00000000 :BAN00052: 52 0.678187 0.807567 0.00000000 :BAN00053: 53 0.712871 0.835196 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90438 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053825 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3052 1.2654 1.1703 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2146 6.1150 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.554096 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.764225 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810397 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616673 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162937005 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379206248 Ry :2S 001: 2S -59.303743261 Ry :2PP001: 2P* -51.005934204 Ry :2P 001: 2P -50.088513160 Ry :3S 001: 3S -5.972264959 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.912 0.000 0.000 -605.912 :1S 002: 1S -860.201296688 Ry :2S 002: 2S -108.334383879 Ry :2PP002: 2P* -96.690842399 Ry :2P 002: 2P -94.003570426 Ry :3S 002: 3S -13.091716420 Ry :3PP002: 3P* -9.180687429 Ry :3P 002: 3P -8.811648066 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.110 0.000 0.000 144.110 :1S 003: 1S -1169.979309781 Ry :2S 003: 2S -157.590115558 Ry :2PP003: 2P* -143.328353262 Ry :2P 003: 2P -138.300345671 Ry :3S 003: 3S -23.588810639 Ry :3PP003: 3P* -18.410032317 Ry :3P 003: 3P -17.639264149 Ry :3DD003: 3D* -8.552437351 Ry :3D 003: 3D -8.417941491 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733385290 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948691 0.000000 14883.125328 14889.074019 :RTO002: 2 38.931757 0.000000 34991.548012 35030.479770 :RTO003: 3 135.807594 0.000000 59854.015395 59989.822989 :RTO004: 4 23.398989 0.000000 439.210892 462.609881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176189 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379361 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379940 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000455 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000794 for atom 1 spin 1) 0.0000419 :BIG check (qbig,qrms,qtot) 0.265D-04 0.351D-04 0.419D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15022 DISTAN 0.0002322 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004866 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 1.1435 Expected 0.0209 Next 0.1484 All 1.1383 :INFO : Bounds 0.591D-01 0.200D+00 0.674D+00 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 4.785 RED 1.143 PRED 0.021 NEXT 0.148 :INFO : DMIXM and Projections 0.591D-01 0.148D+00 :DIRP : |BROYD|= 0.314D-02 |PRATT|= 0.254D-03 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.123D-01 |PRATT|= 0.123D-02 ANGLE= 13.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176511 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379616 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725490 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.732 0.000 0.000 175.732 partial forces :FOR003: 3.ATOM 1.688 0.000 0.000 1.688 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.732 partial forces :FCA003: 3.ATOM 0.000 0.000 1.688 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.732000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.688000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE986:986. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40763E+00 :EFG001: EFG = 0.68262 *10**21 V / m**2 V20 TOT/SRF= 0.59117 -0.03358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34131 0.00000 0.00000 -0.34131 0.00000 0.00000 0.00000 -0.34131 0.00000 0.00000 -0.34131 0.00000 0.00000 0.00000 0.68262 0.00000 0.00000 0.68262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79885 *10**21 V / m**2 V20 TOT/SRF= -2.42387 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39942 0.00000 0.00000 1.39942 0.00000 0.00000 0.00000 1.39942 0.00000 0.00000 1.39942 0.00000 0.00000 0.00000 -2.79885 0.00000 0.00000 -2.79885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83431 *10**21 V / m**2 V20 TOT/SRF= -1.58856 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91716 0.00000 0.00000 0.91716 0.00000 0.00000 0.00000 0.91716 0.00000 0.00000 0.91716 0.00000 0.00000 0.00000 -1.83431 0.00000 0.00000 -1.83431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68041 *10**21 V / m**2 V20 TOT/SRF= 1.45528 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84020 0.00000 0.00000 -0.84020 0.00000 0.00000 0.00000 -0.84020 0.00000 0.00000 -0.84020 0.00000 0.00000 0.00000 1.68041 0.00000 0.00000 1.68041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.527 0.000 0.000 780.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.554 0.000 0.000 -142.554 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637963E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637963E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171159E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171159E-01 :DEN : DENSITY INTEGRALS = -11403.527994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45188 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21509 -0.45188 -0.76321 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839268 -3.4839268 -3.4792190 -3.4792190 -3.4732786 :EIG00006: -3.4722632 -2.0988472 -2.0987806 -2.0979280 -2.0978995 :EIG00011: -2.0978032 -2.0978032 -2.0977493 -2.0977493 -2.0965495 :EIG00016: -2.0965419 -2.0872220 -2.0826223 -1.3187513 -1.2843621 :EIG00021: -0.7668892 -0.7668892 -0.7626672 -0.7591475 -0.7591475 :EIG00026: -0.7488481 -0.4060027 -0.3169666 0.0156867 0.0183428 :EIG00031: 0.0183428 0.0391988 0.1087270 0.1087270 0.1355538 :EIG00036: 0.1761173 0.2072948 0.2072948 0.2522399 0.2774294 :EIG00041: 0.2774294 0.3557909 0.3926427 0.3947590 0.4221978 :EIG00046: 0.4221978 0.4386076 0.5191889 0.6254829 0.6254829 :EIG00051: 0.6770796 0.6781893 0.7129264 0.7231490 0.8581802 :EIG00056: 0.8863691 0.9141741 0.9265149 0.9314467 0.9534255 :EIG00061: 0.9534255 0.9553630 0.9752437 0.9752437 1.0668477 :EIG00066: 1.0668477 1.0900067 1.1743778 1.2648319 1.2648319 :EIG00071: 1.2707986 1.3248409 1.4000690 1.4472523 1.4522245 :EIG00076: 1.4522245 1.4640694 1.4640694 1.5429449 1.6150071 :EIG00081: 1.6231937 1.7366689 1.7366689 1.7551970 1.8074493 :EIG00086: 1.8136724 1.8136724 1.8223294 1.8753054 1.9959533 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200535 0.240758 2.00000000 :BAN00039: 39 0.215461 0.297444 2.00000000 :BAN00040: 40 0.234317 0.297444 2.00000000 :BAN00041: 41 0.267024 0.324272 2.00000000 :BAN00042: 42 0.298137 0.357467 2.00000000 :BAN00043: 43 0.304858 0.394757 2.00000000 :BAN00044: 44 0.304858 0.399486 2.00000000 :BAN00045: 45 0.357350 0.422376 1.93176556 :BAN00046: 46 0.358548 0.422376 1.90218011 :BAN00047: 47 0.379034 0.521250 0.08620664 :BAN00048: 48 0.379034 0.534046 0.07984768 :BAN00049: 49 0.464290 0.625483 0.00000000 :BAN00050: 50 0.464290 0.625483 0.00000000 :BAN00051: 51 0.662061 0.781330 0.00000000 :BAN00052: 52 0.678189 0.807567 0.00000000 :BAN00053: 53 0.712926 0.835180 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90438 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3117 0.0000 1.3040 1.2676 1.1715 2.4460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3708 0.2146 6.1149 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.748354 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.763190 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809722 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496647 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616783 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162976389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6541327938 = 26.2412071724 sum_i Sigma_oo(i)*n(i)/2= 82.3412739086 *n/2= 82.3446252262 :EORB -0.689489730686 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379379548 Ry :2S 001: 2S -59.303827595 Ry :2PP001: 2P* -51.006030062 Ry :2P 001: 2P -50.088607994 Ry :3S 001: 3S -5.972278490 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.917 0.000 0.000 -604.917 :1S 002: 1S -860.201293732 Ry :2S 002: 2S -108.334385510 Ry :2PP002: 2P* -96.690843556 Ry :2P 002: 2P -94.003571644 Ry :3S 002: 3S -13.091713463 Ry :3PP002: 3P* -9.180684235 Ry :3P 002: 3P -8.811644674 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.293 0.000 0.000 144.293 :1S 003: 1S -1169.979327231 Ry :2S 003: 2S -157.590134514 Ry :2PP003: 2P* -143.328371912 Ry :2P 003: 2P -138.300364369 Ry :3S 003: 3S -23.588831954 Ry :3PP003: 3P* -18.410053565 Ry :3P 003: 3P -17.639285410 Ry :3DD003: 3D* -8.552458428 Ry :3D 003: 3D -8.417962574 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733332033 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948755 0.000000 14883.130046 14889.078800 :RTO002: 2 38.931863 0.000000 34991.549118 35030.480981 :RTO003: 3 135.808070 0.000000 59854.016045 59989.824115 :RTO004: 4 23.398879 0.000000 439.210872 462.609751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175943 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379779 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176511 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379616 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000784 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000119 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000539 :DIS : CHARGE DISTANCE ( 0.0001928 for atom 1 spin 1) 0.0000842 :BIG check (qbig,qrms,qtot) 0.643D-04 0.761D-04 0.842D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15027 DISTAN 0.0000446 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000655 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.1659 Expected 0.1484 Next 0.8908 All 0.1374 :INFO : Bounds 0.118D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 4.673 RED 0.166 PRED 0.148 NEXT 0.891 :INFO : DMIXM and Projections 0.112D+00 0.891D+00 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.905D-04 ANGLE= 49.8 DEGREES :DIRB : |BROYD|= 0.827D-03 |PRATT|= 0.321D-03 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176362 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379696 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.610 0.000 0.000 175.610 partial forces :FOR003: 3.ATOM 1.739 0.000 0.000 1.739 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.610 partial forces :FCA003: 3.ATOM 0.000 0.000 1.739 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.610000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.739000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE987:987. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40763E+00 :EFG001: EFG = 0.67867 *10**21 V / m**2 V20 TOT/SRF= 0.58775 -0.03357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33934 0.00000 0.00000 -0.33934 0.00000 0.00000 0.00000 -0.33934 0.00000 0.00000 -0.33934 0.00000 0.00000 0.00000 0.67867 0.00000 0.00000 0.67867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80157 *10**21 V / m**2 V20 TOT/SRF= -2.42623 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40078 0.00000 0.00000 1.40078 0.00000 0.00000 0.00000 1.40078 0.00000 0.00000 1.40078 0.00000 0.00000 0.00000 -2.80157 0.00000 0.00000 -2.80157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83586 *10**21 V / m**2 V20 TOT/SRF= -1.58990 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91793 0.00000 0.00000 0.91793 0.00000 0.00000 0.00000 0.91793 0.00000 0.00000 0.91793 0.00000 0.00000 0.00000 -1.83586 0.00000 0.00000 -1.83586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68048 *10**21 V / m**2 V20 TOT/SRF= 1.45534 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68048 0.00000 0.00000 1.68048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.757 0.000 0.000 780.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.427 0.000 0.000 -142.427 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431662E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637881E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637881E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171170E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171170E-01 :DEN : DENSITY INTEGRALS = -11403.528666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45188 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21509 -0.45188 -0.76321 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839310 -3.4839310 -3.4792227 -3.4792227 -3.4732795 :EIG00006: -3.4722640 -2.0988553 -2.0987886 -2.0979361 -2.0979076 :EIG00011: -2.0978093 -2.0978093 -2.0977554 -2.0977554 -2.0965549 :EIG00016: -2.0965474 -2.0872176 -2.0826178 -1.3187546 -1.2843658 :EIG00021: -0.7668862 -0.7668862 -0.7626613 -0.7591445 -0.7591445 :EIG00026: -0.7488425 -0.4060090 -0.3169738 0.0156833 0.0183401 :EIG00031: 0.0183401 0.0391953 0.1087236 0.1087236 0.1355498 :EIG00036: 0.1761131 0.2072893 0.2072893 0.2522335 0.2774232 :EIG00041: 0.2774232 0.3557861 0.3926385 0.3947529 0.4221941 :EIG00046: 0.4221941 0.4386012 0.5191860 0.6254779 0.6254779 :EIG00051: 0.6770772 0.6781867 0.7129232 0.7231460 0.8581814 :EIG00056: 0.8863701 0.9141727 0.9265159 0.9314437 0.9534246 :EIG00061: 0.9534246 0.9553622 0.9752448 0.9752448 1.0668465 :EIG00066: 1.0668465 1.0900040 1.1743774 1.2648303 1.2648303 :EIG00071: 1.2707955 1.3248413 1.4000657 1.4472489 1.4522238 :EIG00076: 1.4522238 1.4640667 1.4640667 1.5429431 1.6150038 :EIG00081: 1.6231925 1.7366676 1.7366676 1.7551965 1.8074475 :EIG00086: 1.8136694 1.8136694 1.8223274 1.8753034 1.9959518 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200530 0.240751 2.00000000 :BAN00039: 39 0.215455 0.297442 2.00000000 :BAN00040: 40 0.234312 0.297442 2.00000000 :BAN00041: 41 0.267018 0.324266 2.00000000 :BAN00042: 42 0.298133 0.357463 2.00000000 :BAN00043: 43 0.304853 0.394751 2.00000000 :BAN00044: 44 0.304853 0.399482 2.00000000 :BAN00045: 45 0.357345 0.422373 1.93176932 :BAN00046: 46 0.358544 0.422373 1.90218483 :BAN00047: 47 0.379030 0.521246 0.08621230 :BAN00048: 48 0.379030 0.534042 0.07985241 :BAN00049: 49 0.464285 0.625478 0.00000000 :BAN00050: 50 0.464285 0.625478 0.00000000 :BAN00051: 51 0.662059 0.781329 0.00000000 :BAN00052: 52 0.678187 0.807566 0.00000000 :BAN00053: 53 0.712923 0.835178 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90438 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50298 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055018 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1906 0.0269 2.1227 4.3116 0.0000 1.3041 1.2686 1.1712 2.4467 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2144 6.1163 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.753487 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818120 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.761081 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811494 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496617 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616844 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164022298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379293179 Ry :2S 001: 2S -59.303788789 Ry :2PP001: 2P* -51.005984865 Ry :2P 001: 2P -50.088563369 Ry :3S 001: 3S -5.972282134 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.084 0.000 0.000 -605.084 :1S 002: 1S -860.201293165 Ry :2S 002: 2S -108.334386255 Ry :2PP002: 2P* -96.690843995 Ry :2P 002: 2P -94.003572125 Ry :3S 002: 3S -13.091719897 Ry :3PP002: 3P* -9.180690742 Ry :3P 002: 3P -8.811651295 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.178 0.000 0.000 144.178 :1S 003: 1S -1169.979328536 Ry :2S 003: 2S -157.590134351 Ry :2PP003: 2P* -143.328372042 Ry :2P 003: 2P -138.300364451 Ry :3S 003: 3S -23.588828512 Ry :3PP003: 3P* -18.410050171 Ry :3P 003: 3P -17.639281948 Ry :3DD003: 3D* -8.552455140 Ry :3D 003: 3D -8.417959262 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733341391 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948263 0.000000 14883.128161 14889.076424 :RTO002: 2 38.931238 0.000000 34991.548535 35030.479773 :RTO003: 3 135.807579 0.000000 59854.016010 59989.823590 :RTO004: 4 23.398863 0.000000 439.210874 462.609737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1843514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173111 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378707 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176362 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379696 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003173 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000838 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000588 :DIS : CHARGE DISTANCE ( 0.0009866 for atom 1 spin 1) 0.0003616 :BIG check (qbig,qrms,qtot) 0.329D-03 0.368D-03 0.362D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15017 DISTAN 0.0000901 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002313 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 2.8762 Expected 0.8908 Next 0.2490 All 3.4337 :INFO : Bounds 0.561D-01 0.200D+00 0.402D+00 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 2.876 PRED 0.891 NEXT 0.249 :INFO : DMIXM and Projections 0.561D-01 0.249D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.922D-04 ANGLE= 96.4 DEGREES :DIRB : |BROYD|= 0.349D-03 |PRATT|= 0.552D-03 ANGLE= 79.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528662 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176411 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379706 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966629 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.730033 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.673 0.000 0.000 175.673 partial forces :FOR003: 3.ATOM 1.751 0.000 0.000 1.751 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.673 partial forces :FCA003: 3.ATOM 0.000 0.000 1.751 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.673000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.751000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE988:988. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40763E+00 :EFG001: EFG = 0.67823 *10**21 V / m**2 V20 TOT/SRF= 0.58736 -0.03357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33911 0.00000 0.00000 -0.33911 0.00000 0.00000 0.00000 -0.33911 0.00000 0.00000 -0.33911 0.00000 0.00000 0.00000 0.67823 0.00000 0.00000 0.67823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80168 *10**21 V / m**2 V20 TOT/SRF= -2.42632 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40084 0.00000 0.00000 1.40084 0.00000 0.00000 0.00000 1.40084 0.00000 0.00000 1.40084 0.00000 0.00000 0.00000 -2.80168 0.00000 0.00000 -2.80168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83611 *10**21 V / m**2 V20 TOT/SRF= -1.59012 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91806 0.00000 0.00000 0.91806 0.00000 0.00000 0.00000 0.91806 0.00000 0.00000 0.91806 0.00000 0.00000 0.00000 -1.83611 0.00000 0.00000 -1.83611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68047 *10**21 V / m**2 V20 TOT/SRF= 1.45533 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68047 0.00000 0.00000 1.68047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.632 0.000 0.000 780.632 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.418 0.000 0.000 -142.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034293E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034293E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431501E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431501E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637900E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637900E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171177E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171177E-01 :DEN : DENSITY INTEGRALS = -11403.529079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45188 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21509 -0.45188 -0.76321 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839195 -3.4839195 -3.4792117 -3.4792117 -3.4732675 :EIG00006: -3.4722521 -2.0988540 -2.0987873 -2.0979349 -2.0979063 :EIG00011: -2.0978078 -2.0978078 -2.0977540 -2.0977540 -2.0965534 :EIG00016: -2.0965458 -2.0872189 -2.0826191 -1.3187541 -1.2843653 :EIG00021: -0.7668876 -0.7668876 -0.7626624 -0.7591458 -0.7591458 :EIG00026: -0.7488435 -0.4060073 -0.3169727 0.0156838 0.0183404 :EIG00031: 0.0183404 0.0391956 0.1087241 0.1087241 0.1355532 :EIG00036: 0.1761182 0.2072956 0.2072956 0.2522431 0.2774276 :EIG00041: 0.2774276 0.3557956 0.3926460 0.3947637 0.4222017 :EIG00046: 0.4222017 0.4386125 0.5191875 0.6254823 0.6254823 :EIG00051: 0.6770788 0.6781869 0.7129232 0.7231507 0.8581812 :EIG00056: 0.8863689 0.9141726 0.9265146 0.9314461 0.9534253 :EIG00061: 0.9534253 0.9553623 0.9752444 0.9752444 1.0668466 :EIG00066: 1.0668466 1.0900047 1.1743781 1.2648305 1.2648305 :EIG00071: 1.2707970 1.3248405 1.4000678 1.4472490 1.4522253 :EIG00076: 1.4522253 1.4640670 1.4640670 1.5429455 1.6150050 :EIG00081: 1.6231929 1.7366677 1.7366677 1.7551975 1.8074472 :EIG00086: 1.8136699 1.8136699 1.8223276 1.8753042 1.9959517 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200534 0.240754 2.00000000 :BAN00039: 39 0.215461 0.297446 2.00000000 :BAN00040: 40 0.234317 0.297446 2.00000000 :BAN00041: 41 0.267023 0.324276 2.00000000 :BAN00042: 42 0.298141 0.357472 2.00000000 :BAN00043: 43 0.304858 0.394762 2.00000000 :BAN00044: 44 0.304858 0.399489 2.00000000 :BAN00045: 45 0.357355 0.422380 1.93175830 :BAN00046: 46 0.358553 0.422380 1.90217590 :BAN00047: 47 0.379041 0.521251 0.08621079 :BAN00048: 48 0.379041 0.534046 0.07985501 :BAN00049: 49 0.464295 0.625482 0.00000000 :BAN00050: 50 0.464295 0.625482 0.00000000 :BAN00051: 51 0.662058 0.781330 0.00000000 :BAN00052: 52 0.678187 0.807567 0.00000000 :BAN00053: 53 0.712923 0.835180 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90438 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50299 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1905 0.0269 2.1227 4.3116 0.0000 1.3041 1.2686 1.1712 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2144 6.1162 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.753800 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.761251 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538039 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811524 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496617 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616839 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163704354 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379294213 Ry :2S 001: 2S -59.303779712 Ry :2PP001: 2P* -51.005977010 Ry :2P 001: 2P -50.088555407 Ry :3S 001: 3S -5.972269367 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.019 0.000 0.000 -605.019 :1S 002: 1S -860.201288058 Ry :2S 002: 2S -108.334382849 Ry :2PP002: 2P* -96.690840309 Ry :2P 002: 2P -94.003568475 Ry :3S 002: 3S -13.091718505 Ry :3PP002: 3P* -9.180689326 Ry :3P 002: 3P -8.811649895 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.178 0.000 0.000 144.178 :1S 003: 1S -1169.979333856 Ry :2S 003: 2S -157.590138884 Ry :2PP003: 2P* -143.328376731 Ry :2P 003: 2P -138.300369113 Ry :3S 003: 3S -23.588831142 Ry :3PP003: 3P* -18.410052825 Ry :3P 003: 3P -17.639284558 Ry :3DD003: 3D* -8.552457844 Ry :3D 003: 3D -8.417961951 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733337537 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948241 0.000000 14883.128588 14889.076829 :RTO002: 2 38.931230 0.000000 34991.548606 35030.479835 :RTO003: 3 135.807624 0.000000 59854.016207 59989.823831 :RTO004: 4 23.398854 0.000000 439.210870 462.609724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1844441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173306 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378761 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528662 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176411 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379706 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966629 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000810 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000638 :DIS : CHARGE DISTANCE ( 0.0009112 for atom 1 spin 1) 0.0003404 :BIG check (qbig,qrms,qtot) 0.304D-03 0.342D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15017 DISTAN 0.0000872 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002313 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.9841 Expected 0.2490 Next 0.1945 All 0.9991 :INFO : Bounds 0.562D-01 0.200D+00 0.514D+00 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.771 RED 0.984 PRED 0.249 NEXT 0.195 :INFO : DMIXM and Projections 0.562D-01 0.195D+00 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.904D-04 ANGLE= 89.1 DEGREES :DIRB : |BROYD|= 0.620D-03 |PRATT|= 0.552D-03 ANGLE= 107.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897486 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379647 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.730025 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.613 0.000 0.000 175.613 partial forces :FOR003: 3.ATOM 1.760 0.000 0.000 1.760 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.613 partial forces :FCA003: 3.ATOM 0.000 0.000 1.760 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.613000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.760000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE989:989. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.68173 *10**21 V / m**2 V20 TOT/SRF= 0.59039 -0.03357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34086 0.00000 0.00000 -0.34086 0.00000 0.00000 0.00000 -0.34086 0.00000 0.00000 -0.34086 0.00000 0.00000 0.00000 0.68173 0.00000 0.00000 0.68173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79970 *10**21 V / m**2 V20 TOT/SRF= -2.42461 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39985 0.00000 0.00000 1.39985 0.00000 0.00000 0.00000 1.39985 0.00000 0.00000 1.39985 0.00000 0.00000 0.00000 -2.79970 0.00000 0.00000 -2.79970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83497 *10**21 V / m**2 V20 TOT/SRF= -1.58913 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91749 0.00000 0.00000 0.91749 0.00000 0.00000 0.00000 0.91749 0.00000 0.00000 0.91749 0.00000 0.00000 0.00000 -1.83497 0.00000 0.00000 -1.83497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68041 *10**21 V / m**2 V20 TOT/SRF= 1.45528 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 -0.84021 0.00000 0.00000 -0.84021 0.00000 0.00000 0.00000 1.68041 0.00000 0.00000 1.68041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.539 0.000 0.000 780.539 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.417 0.000 0.000 -142.417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033508E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033508E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637916E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637916E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171141E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171141E-01 :DEN : DENSITY INTEGRALS = -11403.526755 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45187 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21508 -0.45187 -0.76321 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839380 -3.4839380 -3.4792298 -3.4792298 -3.4732850 :EIG00006: -3.4722695 -2.0988527 -2.0987860 -2.0979336 -2.0979051 :EIG00011: -2.0978081 -2.0978081 -2.0977543 -2.0977543 -2.0965542 :EIG00016: -2.0965466 -2.0872228 -2.0826230 -1.3187641 -1.2843756 :EIG00021: -0.7668909 -0.7668909 -0.7626670 -0.7591491 -0.7591491 :EIG00026: -0.7488482 -0.4060020 -0.3169685 0.0156758 0.0183310 :EIG00031: 0.0183310 0.0391865 0.1087140 0.1087140 0.1355526 :EIG00036: 0.1761144 0.2072928 0.2072928 0.2522347 0.2774285 :EIG00041: 0.2774285 0.3557866 0.3926379 0.3947498 0.4221953 :EIG00046: 0.4221953 0.4385979 0.5191856 0.6254782 0.6254782 :EIG00051: 0.6770770 0.6781886 0.7129243 0.7231462 0.8581789 :EIG00056: 0.8863660 0.9141702 0.9265125 0.9314476 0.9534258 :EIG00061: 0.9534258 0.9553596 0.9752438 0.9752438 1.0668452 :EIG00066: 1.0668452 1.0900061 1.1743760 1.2648301 1.2648301 :EIG00071: 1.2707964 1.3248389 1.4000683 1.4472546 1.4522266 :EIG00076: 1.4522266 1.4640654 1.4640654 1.5429477 1.6150057 :EIG00081: 1.6231929 1.7366690 1.7366690 1.7551932 1.8074481 :EIG00086: 1.8136706 1.8136706 1.8223276 1.8753069 1.9959508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200535 0.240756 2.00000000 :BAN00039: 39 0.215458 0.297446 2.00000000 :BAN00040: 40 0.234314 0.297446 2.00000000 :BAN00041: 41 0.267022 0.324266 2.00000000 :BAN00042: 42 0.298134 0.357463 2.00000000 :BAN00043: 43 0.304853 0.394748 2.00000000 :BAN00044: 44 0.304853 0.399481 2.00000000 :BAN00045: 45 0.357345 0.422374 1.93176497 :BAN00046: 46 0.358543 0.422374 1.90217613 :BAN00047: 47 0.379029 0.521245 0.08620956 :BAN00048: 48 0.379029 0.534042 0.07984934 :BAN00049: 49 0.464283 0.625478 0.00000000 :BAN00050: 50 0.464283 0.625478 0.00000000 :BAN00051: 51 0.662059 0.781328 0.00000000 :BAN00052: 52 0.678189 0.807568 0.00000000 :BAN00053: 53 0.712924 0.835179 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50298 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055050 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1906 0.0269 2.1227 4.3116 0.0000 1.3041 1.2686 1.1712 2.4467 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2144 6.1164 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.753998 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.761322 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538034 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811502 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496624 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616774 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164224613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379395764 Ry :2S 001: 2S -59.303849913 Ry :2PP001: 2P* -51.006051817 Ry :2P 001: 2P -50.088629794 Ry :3S 001: 3S -5.972290021 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.939 0.000 0.000 -604.939 :1S 002: 1S -860.201296719 Ry :2S 002: 2S -108.334387962 Ry :2PP002: 2P* -96.690846010 Ry :2P 002: 2P -94.003574099 Ry :3S 002: 3S -13.091718562 Ry :3PP002: 3P* -9.180689378 Ry :3P 002: 3P -8.811649880 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.173 0.000 0.000 144.173 :1S 003: 1S -1169.979328534 Ry :2S 003: 2S -157.590135470 Ry :2PP003: 2P* -143.328372947 Ry :2P 003: 2P -138.300365391 Ry :3S 003: 3S -23.588832082 Ry :3PP003: 3P* -18.410053710 Ry :3P 003: 3P -17.639285543 Ry :3DD003: 3D* -8.552458620 Ry :3D 003: 3D -8.417962762 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733357805 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948182 0.000000 14883.129824 14889.078006 :RTO002: 2 38.931210 0.000000 34991.548843 35030.480053 :RTO003: 3 135.807602 0.000000 59854.015935 59989.823537 :RTO004: 4 23.398890 0.000000 439.210887 462.609776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842966 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378717 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897486 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379647 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000780 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000477 :DIS : CHARGE DISTANCE ( 0.0010132 for atom 1 spin 1) 0.0003658 :BIG check (qbig,qrms,qtot) 0.338D-03 0.378D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15028 DISTAN 0.0000913 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002466 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.0565 Expected 0.1945 Next 0.1898 All 1.0654 :INFO : Bounds 0.527D-01 0.200D+00 0.527D+00 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.830 RED 1.057 PRED 0.195 NEXT 0.190 :INFO : DMIXM and Projections 0.527D-01 0.190D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.899D-04 ANGLE= 115.5 DEGREES :DIRB : |BROYD|= 0.363D-03 |PRATT|= 0.552D-03 ANGLE= 98.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379626 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.730041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.600 0.000 0.000 175.600 partial forces :FOR003: 3.ATOM 1.756 0.000 0.000 1.756 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.600 partial forces :FCA003: 3.ATOM 0.000 0.000 1.756 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.600000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.756000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE990:990. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.68302 *10**21 V / m**2 V20 TOT/SRF= 0.59152 -0.03358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34151 0.00000 0.00000 -0.34151 0.00000 0.00000 0.00000 -0.34151 0.00000 0.00000 -0.34151 0.00000 0.00000 0.00000 0.68302 0.00000 0.00000 0.68302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79866 *10**21 V / m**2 V20 TOT/SRF= -2.42371 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39933 0.00000 0.00000 1.39933 0.00000 0.00000 0.00000 1.39933 0.00000 0.00000 1.39933 0.00000 0.00000 0.00000 -2.79866 0.00000 0.00000 -2.79866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83448 *10**21 V / m**2 V20 TOT/SRF= -1.58871 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91724 0.00000 0.00000 0.91724 0.00000 0.00000 0.00000 0.91724 0.00000 0.00000 0.91724 0.00000 0.00000 0.00000 -1.83448 0.00000 0.00000 -1.83448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68038 *10**21 V / m**2 V20 TOT/SRF= 1.45526 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84019 0.00000 0.00000 -0.84019 0.00000 0.00000 0.00000 -0.84019 0.00000 0.00000 -0.84019 0.00000 0.00000 0.00000 1.68038 0.00000 0.00000 1.68038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.513 0.000 0.000 780.513 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.454 0.000 0.000 -142.454 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432035E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432035E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637933E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637933E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171135E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171135E-01 :DEN : DENSITY INTEGRALS = -11403.525942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45188 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21509 -0.45188 -0.76321 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839463 -3.4839463 -3.4792381 -3.4792381 -3.4732926 :EIG00006: -3.4722771 -2.0988506 -2.0987839 -2.0979315 -2.0979029 :EIG00011: -2.0978067 -2.0978067 -2.0977528 -2.0977528 -2.0965530 :EIG00016: -2.0965455 -2.0872228 -2.0826229 -1.3187629 -1.2843743 :EIG00021: -0.7668904 -0.7668904 -0.7626676 -0.7591486 -0.7591486 :EIG00026: -0.7488488 -0.4060012 -0.3169672 0.0156769 0.0183322 :EIG00031: 0.0183322 0.0391879 0.1087152 0.1087152 0.1355517 :EIG00036: 0.1761117 0.2072904 0.2072904 0.2522295 0.2774273 :EIG00041: 0.2774273 0.3557824 0.3926348 0.3947429 0.4221912 :EIG00046: 0.4221912 0.4385911 0.5191854 0.6254765 0.6254765 :EIG00051: 0.6770770 0.6781893 0.7129258 0.7231431 0.8581788 :EIG00056: 0.8863669 0.9141711 0.9265134 0.9314474 0.9534257 :EIG00061: 0.9534257 0.9553600 0.9752439 0.9752439 1.0668456 :EIG00066: 1.0668456 1.0900071 1.1743756 1.2648305 1.2648305 :EIG00071: 1.2707966 1.3248393 1.4000675 1.4472554 1.4522256 :EIG00076: 1.4522256 1.4640662 1.4640662 1.5429466 1.6150065 :EIG00081: 1.6231931 1.7366694 1.7366694 1.7551929 1.8074489 :EIG00086: 1.8136711 1.8136711 1.8223288 1.8753073 1.9959512 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200533 0.240756 2.00000000 :BAN00039: 39 0.215456 0.297444 2.00000000 :BAN00040: 40 0.234311 0.297444 2.00000000 :BAN00041: 41 0.267021 0.324261 2.00000000 :BAN00042: 42 0.298130 0.357459 2.00000000 :BAN00043: 43 0.304851 0.394741 2.00000000 :BAN00044: 44 0.304851 0.399479 2.00000000 :BAN00045: 45 0.357340 0.422370 1.93176867 :BAN00046: 46 0.358539 0.422370 1.90217780 :BAN00047: 47 0.379023 0.521243 0.08620755 :BAN00048: 48 0.379023 0.534040 0.07984598 :BAN00049: 49 0.464277 0.625477 0.00000000 :BAN00050: 50 0.464277 0.625477 0.00000000 :BAN00051: 51 0.662061 0.781328 0.00000000 :BAN00052: 52 0.678189 0.807568 0.00000000 :BAN00053: 53 0.712926 0.835178 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055099 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1907 0.0269 2.1227 4.3116 0.0000 1.3041 1.2686 1.1712 2.4467 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2144 6.1164 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.754125 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818091 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.761233 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538032 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1449 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811453 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496622 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616783 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164336331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379449902 Ry :2S 001: 2S -59.303882485 Ry :2PP001: 2P* -51.006087350 Ry :2P 001: 2P -50.088665061 Ry :3S 001: 3S -5.972298526 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.912 0.000 0.000 -604.912 :1S 002: 1S -860.201297063 Ry :2S 002: 2S -108.334387903 Ry :2PP002: 2P* -96.690846041 Ry :2P 002: 2P -94.003574117 Ry :3S 002: 3S -13.091716982 Ry :3PP002: 3P* -9.180687780 Ry :3P 002: 3P -8.811648253 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.204 0.000 0.000 144.204 :1S 003: 1S -1169.979326265 Ry :2S 003: 2S -157.590133703 Ry :2PP003: 2P* -143.328371082 Ry :2P 003: 2P -138.300363542 Ry :3S 003: 3S -23.588831424 Ry :3PP003: 3P* -18.410053037 Ry :3P 003: 3P -17.639284895 Ry :3DD003: 3D* -8.552457917 Ry :3D 003: 3D -8.417962068 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733356686 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948186 0.000000 14883.130690 14889.078876 :RTO002: 2 38.931167 0.000000 34991.549030 35030.480198 :RTO003: 3 135.807594 0.000000 59854.015941 59989.823534 :RTO004: 4 23.398889 0.000000 439.210889 462.609777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0542123 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172817 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378699 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379626 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000774 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000482 :DIS : CHARGE DISTANCE ( 0.0010498 for atom 1 spin 1) 0.0003803 :BIG check (qbig,qrms,qtot) 0.350D-03 0.392D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15032 DISTAN 0.0000957 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002602 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0514 Expected 0.1898 Next 0.1479 All 1.0550 :INFO : Bounds 0.500D-01 0.200D+00 0.676D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.892 RED 1.051 PRED 0.190 NEXT 0.148 :INFO : DMIXM and Projections 0.500D-01 0.148D+00 :DIRP : |BROYD|= 0.425D-03 |PRATT|= 0.904D-04 ANGLE= 52.6 DEGREES :DIRB : |BROYD|= 0.152D-02 |PRATT|= 0.553D-03 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528942 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379669 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.730053 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.601 0.000 0.000 175.601 partial forces :FOR003: 3.ATOM 1.750 0.000 0.000 1.750 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.601 partial forces :FCA003: 3.ATOM 0.000 0.000 1.750 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.601000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.750000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE991:991. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.68098 *10**21 V / m**2 V20 TOT/SRF= 0.58974 -0.03352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34049 0.00000 0.00000 -0.34049 0.00000 0.00000 0.00000 -0.34049 0.00000 0.00000 -0.34049 0.00000 0.00000 0.00000 0.68098 0.00000 0.00000 0.68098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80187 *10**21 V / m**2 V20 TOT/SRF= -2.42649 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40094 0.00000 0.00000 1.40094 0.00000 0.00000 0.00000 1.40094 0.00000 0.00000 1.40094 0.00000 0.00000 0.00000 -2.80187 0.00000 0.00000 -2.80187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83613 *10**21 V / m**2 V20 TOT/SRF= -1.59014 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91807 0.00000 0.00000 0.91807 0.00000 0.00000 0.00000 0.91807 0.00000 0.00000 0.91807 0.00000 0.00000 0.00000 -1.83613 0.00000 0.00000 -1.83613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68046 *10**21 V / m**2 V20 TOT/SRF= 1.45532 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68046 0.00000 0.00000 1.68046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.272 0.000 0.000 780.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.237 0.000 0.000 -142.237 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432021E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432021E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637905E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637905E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :DEN : DENSITY INTEGRALS = -11403.529113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45183 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21504 -0.45183 -0.76321 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838853 -3.4838853 -3.4791776 -3.4791776 -3.4732412 :EIG00006: -3.4722257 -2.0988580 -2.0987914 -2.0979389 -2.0979104 :EIG00011: -2.0978119 -2.0978119 -2.0977581 -2.0977581 -2.0965576 :EIG00016: -2.0965500 -2.0872342 -2.0826342 -1.3187862 -1.2843983 :EIG00021: -0.7669036 -0.7669036 -0.7626756 -0.7591617 -0.7591617 :EIG00026: -0.7488570 -0.4059919 -0.3169652 0.0156577 0.0183098 :EIG00031: 0.0183098 0.0391645 0.1086921 0.1086921 0.1355658 :EIG00036: 0.1761399 0.2073191 0.2073191 0.2522800 0.2774488 :EIG00041: 0.2774488 0.3558195 0.3926615 0.3948004 0.4222284 :EIG00046: 0.4222284 0.4386483 0.5191887 0.6254935 0.6254935 :EIG00051: 0.6770775 0.6781884 0.7129173 0.7231716 0.8581743 :EIG00056: 0.8863528 0.9141606 0.9265001 0.9314575 0.9534291 :EIG00061: 0.9534291 0.9553529 0.9752406 0.9752406 1.0668406 :EIG00066: 1.0668406 1.0900042 1.1743771 1.2648278 1.2648278 :EIG00071: 1.2707984 1.3248321 1.4000807 1.4472601 1.4522385 :EIG00076: 1.4522385 1.4640597 1.4640597 1.5429641 1.6150059 :EIG00081: 1.6231923 1.7366694 1.7366694 1.7551908 1.8074446 :EIG00086: 1.8136705 1.8136705 1.8223214 1.8753105 1.9959479 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200555 0.240770 2.00000000 :BAN00039: 39 0.215483 0.297470 2.00000000 :BAN00040: 40 0.234336 0.297470 2.00000000 :BAN00041: 41 0.267045 0.324310 2.00000000 :BAN00042: 42 0.298173 0.357497 2.00000000 :BAN00043: 43 0.304870 0.394798 2.00000000 :BAN00044: 44 0.304870 0.399503 2.00000000 :BAN00045: 45 0.357380 0.422407 1.93174070 :BAN00046: 46 0.358577 0.422407 1.90216192 :BAN00047: 47 0.379071 0.521264 0.08622554 :BAN00048: 48 0.379071 0.534054 0.07987184 :BAN00049: 49 0.464325 0.625494 0.00000000 :BAN00050: 50 0.464325 0.625494 0.00000000 :BAN00051: 51 0.662050 0.781335 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712917 0.835183 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90441 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1903 0.0269 2.1227 4.3116 0.0000 1.3041 1.2685 1.1712 2.4465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1161 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.752148 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.762563 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811803 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616583 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163526041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379232277 Ry :2S 001: 2S -59.303741309 Ry :2PP001: 2P* -51.005935804 Ry :2P 001: 2P -50.088514445 Ry :3S 001: 3S -5.972238615 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.822 0.000 0.000 -604.822 :1S 002: 1S -860.201299734 Ry :2S 002: 2S -108.334389952 Ry :2PP002: 2P* -96.690848064 Ry :2P 002: 2P -94.003576145 Ry :3S 002: 3S -13.091722955 Ry :3PP002: 3P* -9.180693811 Ry :3P 002: 3P -8.811654368 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.024 0.000 0.000 144.024 :1S 003: 1S -1169.979343186 Ry :2S 003: 2S -157.590149352 Ry :2PP003: 2P* -143.328386984 Ry :2P 003: 2P -138.300379403 Ry :3S 003: 3S -23.588844270 Ry :3PP003: 3P* -18.410065922 Ry :3P 003: 3P -17.639297721 Ry :3DD003: 3D* -8.552470882 Ry :3D 003: 3D -8.417975011 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733387906 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948024 0.000000 14883.127522 14889.075547 :RTO002: 2 38.931363 0.000000 34991.548351 35030.479713 :RTO003: 3 135.807748 0.000000 59854.015771 59989.823519 :RTO004: 4 23.398949 0.000000 439.210892 462.609841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846322 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173952 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378902 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966406 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528942 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379669 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000656 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0007833 for atom 1 spin 1) 0.0002705 :BIG check (qbig,qrms,qtot) 0.261D-03 0.287D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0000699 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001949 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.7397 Expected 0.1479 Next 0.2004 All 0.7484 :INFO : Bounds 0.668D-01 0.200D+00 0.499D+00 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 4.961 RED 0.740 PRED 0.148 NEXT 0.200 :INFO : DMIXM and Projections 0.668D-01 0.200D+00 :DIRP : |BROYD|= 0.467D-04 |PRATT|= 0.895D-04 ANGLE= 81.0 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.553D-03 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176000 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379653 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.450 0.000 0.000 175.450 partial forces :FOR003: 3.ATOM 1.787 0.000 0.000 1.787 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.450 partial forces :FCA003: 3.ATOM 0.000 0.000 1.787 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.450000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.787000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE992:992. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.68134 *10**21 V / m**2 V20 TOT/SRF= 0.59006 -0.03353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34067 0.00000 0.00000 -0.34067 0.00000 0.00000 0.00000 -0.34067 0.00000 0.00000 -0.34067 0.00000 0.00000 0.00000 0.68134 0.00000 0.00000 0.68134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80158 *10**21 V / m**2 V20 TOT/SRF= -2.42624 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40079 0.00000 0.00000 1.40079 0.00000 0.00000 0.00000 1.40079 0.00000 0.00000 1.40079 0.00000 0.00000 0.00000 -2.80158 0.00000 0.00000 -2.80158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83599 *10**21 V / m**2 V20 TOT/SRF= -1.59001 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91799 0.00000 0.00000 0.91799 0.00000 0.00000 0.00000 0.91799 0.00000 0.00000 0.91799 0.00000 0.00000 0.00000 -1.83599 0.00000 0.00000 -1.83599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68045 *10**21 V / m**2 V20 TOT/SRF= 1.45531 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68045 0.00000 0.00000 1.68045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.354 0.000 0.000 780.354 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.288 0.000 0.000 -142.288 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432144E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432144E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637911E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637911E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :DEN : DENSITY INTEGRALS = -11403.529429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45183 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21504 -0.45183 -0.76321 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838848 -3.4838848 -3.4791770 -3.4791770 -3.4732411 :EIG00006: -3.4722257 -2.0988569 -2.0987902 -2.0979378 -2.0979093 :EIG00011: -2.0978110 -2.0978110 -2.0977571 -2.0977571 -2.0965567 :EIG00016: -2.0965491 -2.0872340 -2.0826341 -1.3187842 -1.2843962 :EIG00021: -0.7669032 -0.7669032 -0.7626756 -0.7591614 -0.7591614 :EIG00026: -0.7488570 -0.4059925 -0.3169650 0.0156593 0.0183116 :EIG00031: 0.0183116 0.0391664 0.1086941 0.1086941 0.1355653 :EIG00036: 0.1761393 0.2073186 0.2073186 0.2522792 0.2774483 :EIG00041: 0.2774483 0.3558190 0.3926615 0.3948003 0.4222279 :EIG00046: 0.4222279 0.4386483 0.5191890 0.6254940 0.6254940 :EIG00051: 0.6770777 0.6781883 0.7129175 0.7231712 0.8581745 :EIG00056: 0.8863535 0.9141614 0.9265007 0.9314567 0.9534286 :EIG00061: 0.9534286 0.9553536 0.9752404 0.9752404 1.0668409 :EIG00066: 1.0668409 1.0900041 1.1743772 1.2648281 1.2648281 :EIG00071: 1.2707985 1.3248326 1.4000806 1.4472597 1.4522378 :EIG00076: 1.4522378 1.4640605 1.4640605 1.5429626 1.6150057 :EIG00081: 1.6231922 1.7366693 1.7366693 1.7551913 1.8074448 :EIG00086: 1.8136708 1.8136708 1.8223216 1.8753099 1.9959485 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200554 0.240769 2.00000000 :BAN00039: 39 0.215483 0.297469 2.00000000 :BAN00040: 40 0.234336 0.297469 2.00000000 :BAN00041: 41 0.267044 0.324309 2.00000000 :BAN00042: 42 0.298172 0.357496 2.00000000 :BAN00043: 43 0.304870 0.394798 2.00000000 :BAN00044: 44 0.304870 0.399503 2.00000000 :BAN00045: 45 0.357380 0.422406 1.93174156 :BAN00046: 46 0.358576 0.422406 1.90216291 :BAN00047: 47 0.379071 0.521264 0.08622450 :BAN00048: 48 0.379071 0.534054 0.07987103 :BAN00049: 49 0.464325 0.625494 0.00000000 :BAN00050: 50 0.464325 0.625494 0.00000000 :BAN00051: 51 0.662051 0.781335 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712918 0.835183 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90441 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1903 0.0269 2.1227 4.3116 0.0000 1.3041 1.2685 1.1712 2.4465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1161 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.751972 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.762622 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811779 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496639 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616591 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163478609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379219264 Ry :2S 001: 2S -59.303733783 Ry :2PP001: 2P* -51.005927544 Ry :2P 001: 2P -50.088506250 Ry :3S 001: 3S -5.972238034 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.861 0.000 0.000 -604.861 :1S 002: 1S -860.201300812 Ry :2S 002: 2S -108.334390244 Ry :2PP002: 2P* -96.690848501 Ry :2P 002: 2P -94.003576564 Ry :3S 002: 3S -13.091721879 Ry :3PP002: 3P* -9.180692748 Ry :3P 002: 3P -8.811653292 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.060 0.000 0.000 144.060 :1S 003: 1S -1169.979340759 Ry :2S 003: 2S -157.590147417 Ry :2PP003: 2P* -143.328384952 Ry :2P 003: 2P -138.300377387 Ry :3S 003: 3S -23.588843500 Ry :3PP003: 3P* -18.410065136 Ry :3P 003: 3P -17.639296961 Ry :3DD003: 3D* -8.552470063 Ry :3D 003: 3D -8.417974201 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733385805 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948046 0.000000 14883.127220 14889.075267 :RTO002: 2 38.931338 0.000000 34991.548337 35030.479675 :RTO003: 3 135.807753 0.000000 59854.015673 59989.823426 :RTO004: 4 23.398947 0.000000 439.210892 462.609838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378905 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176000 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379653 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007814 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002057 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000639 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000319 :DIS : CHARGE DISTANCE ( 0.0007814 for atom 1 spin 1) 0.0002707 :BIG check (qbig,qrms,qtot) 0.260D-03 0.287D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0000699 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001929 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.9953 Expected 0.2004 Next 0.1868 All 0.9903 :INFO : Bounds 0.674D-01 0.200D+00 0.535D+00 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 5.032 RED 0.995 PRED 0.200 NEXT 0.187 :INFO : DMIXM and Projections 0.674D-01 0.187D+00 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.917D-04 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.652D-03 |PRATT|= 0.553D-03 ANGLE= 75.0 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176069 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379599 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.493 0.000 0.000 175.493 partial forces :FOR003: 3.ATOM 1.772 0.000 0.000 1.772 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.493 partial forces :FCA003: 3.ATOM 0.000 0.000 1.772 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.493000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.772000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE993:993. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.68295 *10**21 V / m**2 V20 TOT/SRF= 0.59145 -0.03354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34147 0.00000 0.00000 -0.34147 0.00000 0.00000 0.00000 -0.34147 0.00000 0.00000 -0.34147 0.00000 0.00000 0.00000 0.68295 0.00000 0.00000 0.68295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80041 *10**21 V / m**2 V20 TOT/SRF= -2.42523 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40021 0.00000 0.00000 1.40021 0.00000 0.00000 0.00000 1.40021 0.00000 0.00000 1.40021 0.00000 0.00000 0.00000 -2.80041 0.00000 0.00000 -2.80041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83580 *10**21 V / m**2 V20 TOT/SRF= -1.58985 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91790 0.00000 0.00000 0.91790 0.00000 0.00000 0.00000 0.91790 0.00000 0.00000 0.91790 0.00000 0.00000 0.00000 -1.83580 0.00000 0.00000 -1.83580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68038 *10**21 V / m**2 V20 TOT/SRF= 1.45525 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84019 0.00000 0.00000 -0.84019 0.00000 0.00000 0.00000 -0.84019 0.00000 0.00000 -0.84019 0.00000 0.00000 0.00000 1.68038 0.00000 0.00000 1.68038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.679 0.000 0.000 780.679 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.483 0.000 0.000 -142.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637942E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171121E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171121E-01 :DEN : DENSITY INTEGRALS = -11403.530959 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45184 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21505 -0.45184 -0.76321 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838769 -3.4838769 -3.4791690 -3.4791690 -3.4732364 :EIG00006: -3.4722209 -2.0988515 -2.0987848 -2.0979326 -2.0979041 :EIG00011: -2.0978060 -2.0978060 -2.0977521 -2.0977521 -2.0965518 :EIG00016: -2.0965443 -2.0872341 -2.0826342 -1.3187777 -1.2843894 :EIG00021: -0.7669026 -0.7669026 -0.7626763 -0.7591609 -0.7591609 :EIG00026: -0.7488575 -0.4059943 -0.3169643 0.0156648 0.0183179 :EIG00031: 0.0183179 0.0391726 0.1087007 0.1087007 0.1355646 :EIG00036: 0.1761394 0.2073192 0.2073192 0.2522807 0.2774481 :EIG00041: 0.2774481 0.3558204 0.3926639 0.3948052 0.4222288 :EIG00046: 0.4222288 0.4386538 0.5191907 0.6254976 0.6254976 :EIG00051: 0.6770783 0.6781880 0.7129175 0.7231716 0.8581750 :EIG00056: 0.8863555 0.9141640 0.9265021 0.9314545 0.9534272 :EIG00061: 0.9534272 0.9553558 0.9752395 0.9752395 1.0668420 :EIG00066: 1.0668420 1.0900033 1.1743778 1.2648292 1.2648292 :EIG00071: 1.2707989 1.3248340 1.4000812 1.4472581 1.4522359 :EIG00076: 1.4522359 1.4640631 1.4640631 1.5429578 1.6150050 :EIG00081: 1.6231917 1.7366688 1.7366688 1.7551938 1.8074446 :EIG00086: 1.8136719 1.8136719 1.8223220 1.8753073 1.9959508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200553 0.240770 2.00000000 :BAN00039: 39 0.215483 0.297466 2.00000000 :BAN00040: 40 0.234336 0.297466 2.00000000 :BAN00041: 41 0.267044 0.324311 2.00000000 :BAN00042: 42 0.298172 0.357498 2.00000000 :BAN00043: 43 0.304873 0.394803 2.00000000 :BAN00044: 44 0.304873 0.399506 2.00000000 :BAN00045: 45 0.357382 0.422407 1.93173874 :BAN00046: 46 0.358579 0.422407 1.90216065 :BAN00047: 47 0.379074 0.521267 0.08621853 :BAN00048: 48 0.379074 0.534056 0.07986747 :BAN00049: 49 0.464329 0.625498 0.00000000 :BAN00050: 50 0.464329 0.625498 0.00000000 :BAN00051: 51 0.662051 0.781335 0.00000000 :BAN00052: 52 0.678188 0.807568 0.00000000 :BAN00053: 53 0.712917 0.835183 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90441 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1903 0.0269 2.1227 4.3116 0.0000 1.3041 1.2685 1.1711 2.4465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2145 6.1160 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.751037 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.762837 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811721 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616619 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163169641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379158479 Ry :2S 001: 2S -59.303696414 Ry :2PP001: 2P* -51.005887036 Ry :2P 001: 2P -50.088466024 Ry :3S 001: 3S -5.972230327 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.020 0.000 0.000 -605.020 :1S 002: 1S -860.201301609 Ry :2S 002: 2S -108.334388622 Ry :2PP002: 2P* -96.690847324 Ry :2P 002: 2P -94.003575329 Ry :3S 002: 3S -13.091716501 Ry :3PP002: 3P* -9.180687441 Ry :3P 002: 3P -8.811647963 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.193 0.000 0.000 144.193 :1S 003: 1S -1169.979333782 Ry :2S 003: 2S -157.590141943 Ry :2PP003: 2P* -143.328379184 Ry :2P 003: 2P -138.300371669 Ry :3S 003: 3S -23.588841529 Ry :3PP003: 3P* -18.410063121 Ry :3P 003: 3P -17.639295027 Ry :3DD003: 3D* -8.552467952 Ry :3D 003: 3D -8.417972118 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733380152 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948120 0.000000 14883.125934 14889.074054 :RTO002: 2 38.931241 0.000000 34991.548209 35030.479450 :RTO003: 3 135.807780 0.000000 59854.015325 59989.823105 :RTO004: 4 23.398924 0.000000 439.210890 462.609814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379599 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000565 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000327 :DIS : CHARGE DISTANCE ( 0.0007482 for atom 1 spin 1) 0.0002622 :BIG check (qbig,qrms,qtot) 0.249D-03 0.276D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15028 DISTAN 0.0000679 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001787 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.9490 Expected 0.1868 Next 0.1084 All 0.9277 :INFO : Bounds 0.727D-01 0.200D+00 0.922D+00 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 5.093 RED 0.949 PRED 0.187 NEXT 0.108 :INFO : DMIXM and Projections 0.727D-01 0.108D+00 :DIRP : |BROYD|= 0.351D-03 |PRATT|= 0.971D-04 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.826D-03 |PRATT|= 0.553D-03 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529412 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176069 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379555 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729974 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.659 0.000 0.000 175.659 partial forces :FOR003: 3.ATOM 1.710 0.000 0.000 1.710 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.659 partial forces :FCA003: 3.ATOM 0.000 0.000 1.710 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.710000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE994:994. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.68730 *10**21 V / m**2 V20 TOT/SRF= 0.59522 -0.03352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34365 0.00000 0.00000 -0.34365 0.00000 0.00000 0.00000 -0.34365 0.00000 0.00000 -0.34365 0.00000 0.00000 0.00000 0.68730 0.00000 0.00000 0.68730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79835 *10**21 V / m**2 V20 TOT/SRF= -2.42344 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39917 0.00000 0.00000 1.39917 0.00000 0.00000 0.00000 1.39917 0.00000 0.00000 1.39917 0.00000 0.00000 0.00000 -2.79835 0.00000 0.00000 -2.79835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83690 *10**21 V / m**2 V20 TOT/SRF= -1.59080 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91845 0.00000 0.00000 0.91845 0.00000 0.00000 0.00000 0.91845 0.00000 0.00000 0.91845 0.00000 0.00000 0.00000 -1.83690 0.00000 0.00000 -1.83690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68022 *10**21 V / m**2 V20 TOT/SRF= 1.45511 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68022 0.00000 0.00000 1.68022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.759 0.000 0.000 780.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.557 0.000 0.000 -142.557 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638030E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638030E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :DEN : DENSITY INTEGRALS = -11403.533859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45181 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21502 -0.45181 -0.76321 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838270 -3.4838270 -3.4791195 -3.4791195 -3.4732008 :EIG00006: -3.4721854 -2.0988414 -2.0987747 -2.0979227 -2.0978942 :EIG00011: -2.0977956 -2.0977956 -2.0977417 -2.0977417 -2.0965414 :EIG00016: -2.0965338 -2.0872424 -2.0826425 -1.3187847 -1.2843964 :EIG00021: -0.7669111 -0.7669111 -0.7626837 -0.7591694 -0.7591694 :EIG00026: -0.7488648 -0.4059865 -0.3169580 0.0156596 0.0183112 :EIG00031: 0.0183112 0.0391652 0.1086939 0.1086939 0.1355754 :EIG00036: 0.1761599 0.2073408 0.2073408 0.2523202 0.2774649 :EIG00041: 0.2774649 0.3558474 0.3926855 0.3948510 0.4222550 :EIG00046: 0.4222550 0.4387013 0.5191964 0.6255140 0.6255140 :EIG00051: 0.6770801 0.6781881 0.7129133 0.7231909 0.8581721 :EIG00056: 0.8863487 0.9141619 0.9264948 0.9314603 0.9534288 :EIG00061: 0.9534288 0.9553551 0.9752358 0.9752358 1.0668406 :EIG00066: 1.0668406 1.0900020 1.1743797 1.2648300 1.2648300 :EIG00071: 1.2708032 1.3248305 1.4000919 1.4472608 1.4522417 :EIG00076: 1.4522417 1.4640634 1.4640634 1.5429639 1.6150062 :EIG00081: 1.6231911 1.7366685 1.7366685 1.7551968 1.8074427 :EIG00086: 1.8136744 1.8136744 1.8223193 1.8753069 1.9959522 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200569 0.240782 2.00000000 :BAN00039: 39 0.215504 0.297480 2.00000000 :BAN00040: 40 0.234356 0.297480 2.00000000 :BAN00041: 41 0.267063 0.324349 2.00000000 :BAN00042: 42 0.298202 0.357525 2.00000000 :BAN00043: 43 0.304890 0.394849 2.00000000 :BAN00044: 44 0.304890 0.399526 2.00000000 :BAN00045: 45 0.357412 0.422433 1.93172625 :BAN00046: 46 0.358608 0.422433 1.90215864 :BAN00047: 47 0.379110 0.521285 0.08623072 :BAN00048: 48 0.379110 0.534070 0.07988439 :BAN00049: 49 0.464367 0.625514 0.00000000 :BAN00050: 50 0.464367 0.625514 0.00000000 :BAN00051: 51 0.662046 0.781339 0.00000000 :BAN00052: 52 0.678188 0.807568 0.00000000 :BAN00053: 53 0.712913 0.835187 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90444 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054483 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1900 0.0269 2.1228 4.3116 0.0000 1.3041 1.2684 1.1711 2.4464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1158 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.747285 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2168 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763864 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538074 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811849 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496644 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1705 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616541 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162055726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379053623 Ry :2S 001: 2S -59.303615369 Ry :2PP001: 2P* -51.005802788 Ry :2P 001: 2P -50.088382061 Ry :3S 001: 3S -5.972183056 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.054 0.000 0.000 -605.054 :1S 002: 1S -860.201290545 Ry :2S 002: 2S -108.334377011 Ry :2PP002: 2P* -96.690835796 Ry :2P 002: 2P -94.003563791 Ry :3S 002: 3S -13.091705770 Ry :3PP002: 3P* -9.180676807 Ry :3P 002: 3P -8.811637386 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.214 0.000 0.000 144.214 :1S 003: 1S -1169.979342025 Ry :2S 003: 2S -157.590150160 Ry :2PP003: 2P* -143.328387433 Ry :2P 003: 2P -138.300379914 Ry :3S 003: 3S -23.588849373 Ry :3PP003: 3P* -18.410070976 Ry :3P 003: 3P -17.639302883 Ry :3DD003: 3D* -8.552475851 Ry :3D 003: 3D -8.417980017 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733394595 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948074 0.000000 14883.124514 14889.072588 :RTO002: 2 38.931131 0.000000 34991.547929 35030.479060 :RTO003: 3 135.807920 0.000000 59854.015131 59989.823052 :RTO004: 4 23.398972 0.000000 439.210897 462.609869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1850180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379119 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529412 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379555 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000367 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000208 :DIS : CHARGE DISTANCE ( 0.0005199 for atom 1 spin 1) 0.0001818 :BIG check (qbig,qrms,qtot) 0.173D-03 0.192D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0000475 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001326 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.7216 Expected 0.1084 Next 0.0698 All 0.7407 :INFO : Bounds 0.981D-01 0.200D+00 0.143D+01 0.981D-01 :DIRM : MEMORY 8/8 RESCALE 5.175 RED 0.722 PRED 0.108 NEXT 0.070 :INFO : DMIXM and Projections 0.981D-01 0.698D-01 :DIRP : |BROYD|= 0.277D-03 |PRATT|= 0.934D-04 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.492D-03 |PRATT|= 0.554D-03 ANGLE= 70.4 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176037 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379576 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729926 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.705 0.000 0.000 175.705 partial forces :FOR003: 3.ATOM 1.657 0.000 0.000 1.657 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.705 partial forces :FCA003: 3.ATOM 0.000 0.000 1.657 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.705000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.657000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE995:995. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.68987 *10**21 V / m**2 V20 TOT/SRF= 0.59744 -0.03351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34493 0.00000 0.00000 -0.34493 0.00000 0.00000 0.00000 -0.34493 0.00000 0.00000 -0.34493 0.00000 0.00000 0.00000 0.68987 0.00000 0.00000 0.68987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79713 *10**21 V / m**2 V20 TOT/SRF= -2.42239 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39857 0.00000 0.00000 1.39857 0.00000 0.00000 0.00000 1.39857 0.00000 0.00000 1.39857 0.00000 0.00000 0.00000 -2.79713 0.00000 0.00000 -2.79713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83818 *10**21 V / m**2 V20 TOT/SRF= -1.59191 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91909 0.00000 0.00000 0.91909 0.00000 0.00000 0.00000 0.91909 0.00000 0.00000 0.91909 0.00000 0.00000 0.00000 -1.83818 0.00000 0.00000 -1.83818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68013 *10**21 V / m**2 V20 TOT/SRF= 1.45504 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 1.68013 0.00000 0.00000 1.68013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.608 0.000 0.000 780.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.367 0.000 0.000 -142.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433167E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638076E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638076E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :DEN : DENSITY INTEGRALS = -11403.535113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45178 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21499 -0.45178 -0.76321 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837951 -3.4837951 -3.4790875 -3.4790875 -3.4731816 :EIG00006: -3.4721662 -2.0988373 -2.0987706 -2.0979188 -2.0978903 :EIG00011: -2.0977909 -2.0977909 -2.0977370 -2.0977370 -2.0965365 :EIG00016: -2.0965289 -2.0872475 -2.0826476 -1.3187950 -1.2844071 :EIG00021: -0.7669171 -0.7669171 -0.7626875 -0.7591754 -0.7591754 :EIG00026: -0.7488687 -0.4059797 -0.3169539 0.0156515 0.0183014 :EIG00031: 0.0183014 0.0391549 0.1086836 0.1086836 0.1355830 :EIG00036: 0.1761750 0.2073547 0.2073547 0.2523483 0.2774762 :EIG00041: 0.2774762 0.3558634 0.3926975 0.3948817 0.4222720 :EIG00046: 0.4222720 0.4387329 0.5191993 0.6255227 0.6255227 :EIG00051: 0.6770802 0.6781882 0.7129098 0.7232051 0.8581699 :EIG00056: 0.8863425 0.9141586 0.9264889 0.9314648 0.9534312 :EIG00061: 0.9534312 0.9553527 0.9752341 0.9752341 1.0668390 :EIG00066: 1.0668390 1.0900006 1.1743808 1.2648298 1.2648298 :EIG00071: 1.2708059 1.3248273 1.4000993 1.4472635 1.4522467 :EIG00076: 1.4522467 1.4640616 1.4640616 1.5429713 1.6150068 :EIG00081: 1.6231906 1.7366684 1.7366684 1.7551973 1.8074404 :EIG00086: 1.8136753 1.8136753 1.8223166 1.8753074 1.9959513 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200581 0.240790 2.00000000 :BAN00039: 39 0.215518 0.297492 2.00000000 :BAN00040: 40 0.234369 0.297492 2.00000000 :BAN00041: 41 0.267076 0.324374 2.00000000 :BAN00042: 42 0.298222 0.357542 2.00000000 :BAN00043: 43 0.304900 0.394880 2.00000000 :BAN00044: 44 0.304900 0.399537 2.00000000 :BAN00045: 45 0.357430 0.422450 1.93171635 :BAN00046: 46 0.358626 0.422450 1.90215359 :BAN00047: 47 0.379132 0.521296 0.08623795 :BAN00048: 48 0.379132 0.534078 0.07989212 :BAN00049: 49 0.464392 0.625523 0.00000000 :BAN00050: 50 0.464392 0.625523 0.00000000 :BAN00051: 51 0.662042 0.781342 0.00000000 :BAN00052: 52 0.678188 0.807568 0.00000000 :BAN00053: 53 0.712910 0.835190 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1899 0.0269 2.1228 4.3116 0.0000 1.3041 1.2683 1.1710 2.4464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1156 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.743796 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5997 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.764334 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538084 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811984 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496654 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1744 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616467 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161471420 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379004063 Ry :2S 001: 2S -59.303575628 Ry :2PP001: 2P* -51.005761762 Ry :2P 001: 2P -50.088341149 Ry :3S 001: 3S -5.972154789 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.980 0.000 0.000 -604.980 :1S 002: 1S -860.201281557 Ry :2S 002: 2S -108.334369402 Ry :2PP002: 2P* -96.690827932 Ry :2P 002: 2P -94.003555962 Ry :3S 002: 3S -13.091701148 Ry :3PP002: 3P* -9.180672210 Ry :3P 002: 3P -8.811632842 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.041 0.000 0.000 144.041 :1S 003: 1S -1169.979353041 Ry :2S 003: 2S -157.590159809 Ry :2PP003: 2P* -143.328397375 Ry :2P 003: 2P -138.300389807 Ry :3S 003: 3S -23.588855534 Ry :3PP003: 3P* -18.410077190 Ry :3P 003: 3P -17.639309027 Ry :3DD003: 3D* -8.552482197 Ry :3D 003: 3D -8.417986337 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410053 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948003 0.000000 14883.124057 14889.072061 :RTO002: 2 38.931101 0.000000 34991.547772 35030.478873 :RTO003: 3 135.807980 0.000000 59854.015240 59989.823220 :RTO004: 4 23.398998 0.000000 439.210901 462.609899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379219 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176037 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379576 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000294 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0003718 for atom 1 spin 1) 0.0001295 :BIG check (qbig,qrms,qtot) 0.124D-03 0.137D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000313 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000947 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.544D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.6874 Expected 0.0698 Next 0.2261 All 0.7126 :INFO : Bounds 0.138D+00 0.200D+00 0.442D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 5.443 RED 0.687 PRED 0.070 NEXT 0.226 :INFO : DMIXM and Projections 0.138D+00 0.226D+00 :DIRP : |BROYD|= 0.511D-03 |PRATT|= 0.908D-04 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.554D-03 ANGLE= 67.7 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379591 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.628 0.000 0.000 175.628 partial forces :FOR003: 3.ATOM 1.674 0.000 0.000 1.674 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.628 partial forces :FCA003: 3.ATOM 0.000 0.000 1.674 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.628000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.674000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE996:996. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.68949 *10**21 V / m**2 V20 TOT/SRF= 0.59712 -0.03346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34474 0.00000 0.00000 -0.34474 0.00000 0.00000 0.00000 -0.34474 0.00000 0.00000 -0.34474 0.00000 0.00000 0.00000 0.68949 0.00000 0.00000 0.68949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79755 *10**21 V / m**2 V20 TOT/SRF= -2.42275 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39878 0.00000 0.00000 1.39878 0.00000 0.00000 0.00000 1.39878 0.00000 0.00000 1.39878 0.00000 0.00000 0.00000 -2.79755 0.00000 0.00000 -2.79755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.84036 *10**21 V / m**2 V20 TOT/SRF= -1.59380 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92018 0.00000 0.00000 0.92018 0.00000 0.00000 0.00000 0.92018 0.00000 0.00000 0.92018 0.00000 0.00000 0.00000 -1.84036 0.00000 0.00000 -1.84036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68009 *10**21 V / m**2 V20 TOT/SRF= 1.45500 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68009 0.00000 0.00000 1.68009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.340 0.000 0.000 780.340 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.085 0.000 0.000 -142.085 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433426E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638147E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :DEN : DENSITY INTEGRALS = -11403.539987 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45173 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45173 -0.76320 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837112 -3.4837112 -3.4790033 -3.4790033 -3.4731121 :EIG00006: -3.4720966 -2.0988345 -2.0987679 -2.0979163 -2.0978877 :EIG00011: -2.0977863 -2.0977863 -2.0977324 -2.0977324 -2.0965313 :EIG00016: -2.0965238 -2.0872612 -2.0826612 -1.3188153 -1.2844278 :EIG00021: -0.7669324 -0.7669324 -0.7626978 -0.7591907 -0.7591907 :EIG00026: -0.7488791 -0.4059664 -0.3169464 0.0156351 0.0182816 :EIG00031: 0.0182816 0.0391343 0.1086636 0.1086636 0.1356020 :EIG00036: 0.1762109 0.2073924 0.2073924 0.2524138 0.2775048 :EIG00041: 0.2775048 0.3559129 0.3927350 0.3949578 0.4223196 :EIG00046: 0.4223196 0.4388101 0.5192066 0.6255490 0.6255490 :EIG00051: 0.6770831 0.6781879 0.7129017 0.7232411 0.8581651 :EIG00056: 0.8863276 0.9141503 0.9264746 0.9314759 0.9534349 :EIG00061: 0.9534349 0.9553473 0.9752294 0.9752294 1.0668352 :EIG00066: 1.0668352 1.0899978 1.1743836 1.2648286 1.2648286 :EIG00071: 1.2708115 1.3248202 1.4001171 1.4472687 1.4522596 :EIG00076: 1.4522596 1.4640576 1.4640576 1.5429890 1.6150073 :EIG00081: 1.6231894 1.7366682 1.7366682 1.7551980 1.8074351 :EIG00086: 1.8136769 1.8136769 1.8223097 1.8753096 1.9959496 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200609 0.240809 2.00000000 :BAN00039: 39 0.215554 0.297522 2.00000000 :BAN00040: 40 0.234402 0.297522 2.00000000 :BAN00041: 41 0.267108 0.324438 2.00000000 :BAN00042: 42 0.298276 0.357592 2.00000000 :BAN00043: 43 0.304927 0.394956 2.00000000 :BAN00044: 44 0.304927 0.399572 2.00000000 :BAN00045: 45 0.357483 0.422498 1.93167991 :BAN00046: 46 0.358677 0.422498 1.90213295 :BAN00047: 47 0.379195 0.521326 0.08625400 :BAN00048: 48 0.379195 0.534099 0.07992016 :BAN00049: 49 0.464456 0.625549 0.00000000 :BAN00050: 50 0.464456 0.625549 0.00000000 :BAN00051: 51 0.662031 0.781351 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712902 0.835197 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3041 1.2682 1.1710 2.4462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1152 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.740523 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5998 0.2169 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.765958 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812318 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1745 5.3888 0.0555 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616267 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159931092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6600249346 = 26.2413222651 sum_i Sigma_oo(i)*n(i)/2= 82.3419794889 *n/2= 82.3769447941 :EORB -0.69337449117 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378749018 Ry :2S 001: 2S -59.303399718 Ry :2PP001: 2P* -51.005575083 Ry :2P 001: 2P -50.088155436 Ry :3S 001: 3S -5.972073068 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.848 0.000 0.000 -604.848 :1S 002: 1S -860.201277271 Ry :2S 002: 2S -108.334364634 Ry :2PP002: 2P* -96.690823214 Ry :2P 002: 2P -94.003551240 Ry :3S 002: 3S -13.091697084 Ry :3PP002: 3P* -9.180668193 Ry :3P 002: 3P -8.811628853 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.788 0.000 0.000 143.788 :1S 003: 1S -1169.979372009 Ry :2S 003: 2S -157.590177605 Ry :2PP003: 2P* -143.328415422 Ry :2P 003: 2P -138.300407814 Ry :3S 003: 3S -23.588870412 Ry :3PP003: 3P* -18.410092113 Ry :3P 003: 3P -17.639323890 Ry :3DD003: 3D* -8.552497222 Ry :3D 003: 3D -8.418001341 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733434720 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947885 0.000000 14883.120683 14889.068568 :RTO002: 2 38.931102 0.000000 34991.547260 35030.478361 :RTO003: 3 135.808195 0.000000 59854.015109 59989.823304 :RTO004: 4 23.399028 0.000000 439.210898 462.609927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379513 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379591 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002041 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000091 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0002041 for atom 1 spin 1) 0.0000626 :BIG check (qbig,qrms,qtot) 0.680D-04 0.731D-04 0.626D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0000173 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000548 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.551D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.5645 Expected 0.2261 Next 0.2675 All 0.5774 :INFO : Bounds 0.239D+00 0.200D+00 0.374D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.505 RED 0.564 PRED 0.226 NEXT 0.268 :INFO : DMIXM and Projections 0.200D+00 0.268D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.734D-04 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.384D-03 |PRATT|= 0.465D-03 ANGLE= 36.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175932 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729783 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.492 0.000 0.000 175.492 partial forces :FOR003: 3.ATOM 1.703 0.000 0.000 1.703 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.492 partial forces :FCA003: 3.ATOM 0.000 0.000 1.703 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.703000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE997:997. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.68784 *10**21 V / m**2 V20 TOT/SRF= 0.59569 -0.03346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34392 0.00000 0.00000 -0.34392 0.00000 0.00000 0.00000 -0.34392 0.00000 0.00000 -0.34392 0.00000 0.00000 0.00000 0.68784 0.00000 0.00000 0.68784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79796 *10**21 V / m**2 V20 TOT/SRF= -2.42311 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39898 0.00000 0.00000 1.39898 0.00000 0.00000 0.00000 1.39898 0.00000 0.00000 1.39898 0.00000 0.00000 0.00000 -2.79796 0.00000 0.00000 -2.79796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83981 *10**21 V / m**2 V20 TOT/SRF= -1.59332 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91990 0.00000 0.00000 0.91990 0.00000 0.00000 0.00000 0.91990 0.00000 0.00000 0.91990 0.00000 0.00000 0.00000 -1.83981 0.00000 0.00000 -1.83981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.142 0.000 0.000 780.142 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.128 0.000 0.000 -142.128 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638164E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.539400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45173 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45173 -0.76320 v5,v5c,v5x -0.36604 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837147 -3.4837147 -3.4790068 -3.4790068 -3.4731061 :EIG00006: -3.4720907 -2.0988344 -2.0987677 -2.0979160 -2.0978875 :EIG00011: -2.0977865 -2.0977865 -2.0977326 -2.0977326 -2.0965317 :EIG00016: -2.0965242 -2.0872633 -2.0826633 -1.3188164 -1.2844288 :EIG00021: -0.7669341 -0.7669341 -0.7627002 -0.7591924 -0.7591924 :EIG00026: -0.7488814 -0.4059639 -0.3169443 0.0156343 0.0182804 :EIG00031: 0.0182804 0.0391335 0.1086626 0.1086626 0.1356040 :EIG00036: 0.1762106 0.2073953 0.2073953 0.2524121 0.2775075 :EIG00041: 0.2775075 0.3559175 0.3927383 0.3949548 0.4223219 :EIG00046: 0.4223219 0.4388068 0.5192067 0.6255506 0.6255506 :EIG00051: 0.6770844 0.6781888 0.7129031 0.7232407 0.8581644 :EIG00056: 0.8863263 0.9141499 0.9264735 0.9314782 0.9534350 :EIG00061: 0.9534350 0.9553469 0.9752291 0.9752291 1.0668349 :EIG00066: 1.0668349 1.0899996 1.1743831 1.2648285 1.2648285 :EIG00071: 1.2708122 1.3248194 1.4001174 1.4472703 1.4522605 :EIG00076: 1.4522605 1.4640575 1.4640575 1.5429914 1.6150085 :EIG00081: 1.6231900 1.7366687 1.7366687 1.7551968 1.8074356 :EIG00086: 1.8136774 1.8136774 1.8223106 1.8753119 1.9959492 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200610 0.240811 2.00000000 :BAN00039: 39 0.215556 0.297524 2.00000000 :BAN00040: 40 0.234403 0.297524 2.00000000 :BAN00041: 41 0.267110 0.324437 2.00000000 :BAN00042: 42 0.298278 0.357597 2.00000000 :BAN00043: 43 0.304929 0.394953 2.00000000 :BAN00044: 44 0.304929 0.399575 2.00000000 :BAN00045: 45 0.357486 0.422500 1.93167936 :BAN00046: 46 0.358679 0.422500 1.90213424 :BAN00047: 47 0.379198 0.521327 0.08625866 :BAN00048: 48 0.379198 0.534099 0.07992774 :BAN00049: 49 0.464456 0.625551 0.00000000 :BAN00050: 50 0.464456 0.625551 0.00000000 :BAN00051: 51 0.662032 0.781352 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712903 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50347 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1876 0.0269 2.1230 4.3117 0.0000 1.3012 1.2663 1.1732 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3709 0.2147 6.1134 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.805772 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818894 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0156 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1976 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768902 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.803044 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496716 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3889 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616285 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157672572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378784974 Ry :2S 001: 2S -59.303418097 Ry :2PP001: 2P* -51.005595809 Ry :2P 001: 2P -50.088175953 Ry :3S 001: 3S -5.972073635 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.724 0.000 0.000 -604.724 :1S 002: 1S -860.201279654 Ry :2S 002: 2S -108.334366776 Ry :2PP002: 2P* -96.690825417 Ry :2P 002: 2P -94.003553433 Ry :3S 002: 3S -13.091697448 Ry :3PP002: 3P* -9.180668503 Ry :3P 002: 3P -8.811629114 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.841 0.000 0.000 143.841 :1S 003: 1S -1169.979371863 Ry :2S 003: 2S -157.590178062 Ry :2PP003: 2P* -143.328415751 Ry :2P 003: 2P -138.300408163 Ry :3S 003: 3S -23.588872279 Ry :3PP003: 3P* -18.410093956 Ry :3P 003: 3P -17.639325760 Ry :3DD003: 3D* -8.552499011 Ry :3D 003: 3D -8.418003139 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733433234 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947841 0.000000 14883.121526 14889.069368 :RTO002: 2 38.933588 0.000000 34991.547498 35030.481086 :RTO003: 3 135.809017 0.000000 59854.015164 59989.824181 :RTO004: 4 23.399075 0.000000 439.210897 462.609972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1876154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180855 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380845 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967162 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175932 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000354 :DIS : CHARGE DISTANCE ( 0.0011228 for atom 1 spin 1) 0.0004283 :BIG check (qbig,qrms,qtot) 0.374D-03 0.430D-03 0.428D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001978 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003621 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.537D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 9.3563 Expected 0.2675 Next 0.0311 All 6.7677 :INFO : Bounds 0.100D+00 0.200D+00 0.322D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.366 RED 9.356 PRED 0.268 NEXT 0.031 :INFO : DMIXM and Projections 0.100D+00 0.311D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.410D-03 ANGLE= 60.0 DEGREES :DIRB : |BROYD|= 0.319D-03 |PRATT|= 0.157D-02 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717697 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.418 0.000 0.000 175.418 partial forces :FOR003: 3.ATOM 1.713 0.000 0.000 1.713 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.418 partial forces :FCA003: 3.ATOM 0.000 0.000 1.713 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.418000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.713000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE998:998. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.69071 *10**21 V / m**2 V20 TOT/SRF= 0.59817 -0.03347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34535 0.00000 0.00000 -0.34535 0.00000 0.00000 0.00000 -0.34535 0.00000 0.00000 -0.34535 0.00000 0.00000 0.00000 0.69071 0.00000 0.00000 0.69071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79688 *10**21 V / m**2 V20 TOT/SRF= -2.42217 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39844 0.00000 0.00000 1.39844 0.00000 0.00000 0.00000 1.39844 0.00000 0.00000 1.39844 0.00000 0.00000 0.00000 -2.79688 0.00000 0.00000 -2.79688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83945 *10**21 V / m**2 V20 TOT/SRF= -1.59301 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91973 0.00000 0.00000 0.91973 0.00000 0.00000 0.00000 0.91973 0.00000 0.00000 0.91973 0.00000 0.00000 0.00000 -1.83945 0.00000 0.00000 -1.83945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68006 *10**21 V / m**2 V20 TOT/SRF= 1.45497 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68006 0.00000 0.00000 1.68006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.457 0.000 0.000 780.457 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.255 0.000 0.000 -142.255 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033586E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033586E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433559E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638150E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :DEN : DENSITY INTEGRALS = -11403.539078 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21495 -0.45174 -0.76320 v5,v5c,v5x -0.36603 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837279 -3.4837279 -3.4790200 -3.4790200 -3.4731252 :EIG00006: -3.4721097 -2.0988326 -2.0987659 -2.0979143 -2.0978858 :EIG00011: -2.0977852 -2.0977852 -2.0977313 -2.0977313 -2.0965305 :EIG00016: -2.0965230 -2.0872594 -2.0826594 -1.3188095 -1.2844219 :EIG00021: -0.7669297 -0.7669297 -0.7626973 -0.7591880 -0.7591880 :EIG00026: -0.7488785 -0.4059686 -0.3169466 0.0156399 0.0182872 :EIG00031: 0.0182872 0.0391402 0.1086694 0.1086694 0.1355984 :EIG00036: 0.1762033 0.2073856 0.2073856 0.2524003 0.2774999 :EIG00041: 0.2774999 0.3559036 0.3927284 0.3949424 0.4223103 :EIG00046: 0.4223103 0.4387947 0.5192058 0.6255451 0.6255451 :EIG00051: 0.6770830 0.6781883 0.7129039 0.7232333 0.8581658 :EIG00056: 0.8863310 0.9141528 0.9264777 0.9314738 0.9534337 :EIG00061: 0.9534337 0.9553490 0.9752298 0.9752298 1.0668362 :EIG00066: 1.0668362 1.0899989 1.1743829 1.2648294 1.2648294 :EIG00071: 1.2708107 1.3248218 1.4001139 1.4472681 1.4522567 :EIG00076: 1.4522567 1.4640595 1.4640595 1.5429842 1.6150076 :EIG00081: 1.6231897 1.7366684 1.7366684 1.7551983 1.8074367 :EIG00086: 1.8136774 1.8136774 1.8223118 1.8753092 1.9959508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200604 0.240806 2.00000000 :BAN00039: 39 0.215547 0.297515 2.00000000 :BAN00040: 40 0.234396 0.297515 2.00000000 :BAN00041: 41 0.267103 0.324425 2.00000000 :BAN00042: 42 0.298265 0.357583 2.00000000 :BAN00043: 43 0.304923 0.394940 2.00000000 :BAN00044: 44 0.304923 0.399566 2.00000000 :BAN00045: 45 0.357473 0.422488 1.93169002 :BAN00046: 46 0.358667 0.422488 1.90214077 :BAN00047: 47 0.379183 0.521320 0.08625248 :BAN00048: 48 0.379183 0.534095 0.07991673 :BAN00049: 49 0.464444 0.625545 0.00000000 :BAN00050: 50 0.464444 0.625545 0.00000000 :BAN00051: 51 0.662034 0.781349 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712904 0.835196 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1877 0.0269 2.1230 4.3117 0.0000 1.3012 1.2663 1.1732 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3709 0.2146 6.1134 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.803733 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0156 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768658 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538240 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.802939 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616341 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157901967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378809131 Ry :2S 001: 2S -59.303438848 Ry :2PP001: 2P* -51.005617091 Ry :2P 001: 2P -50.088197185 Ry :3S 001: 3S -5.972089014 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.891 0.000 0.000 -604.891 :1S 002: 1S -860.201279228 Ry :2S 002: 2S -108.334365448 Ry :2PP002: 2P* -96.690824242 Ry :2P 002: 2P -94.003552238 Ry :3S 002: 3S -13.091695701 Ry :3PP002: 3P* -9.180666815 Ry :3P 002: 3P -8.811627448 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.925 0.000 0.000 143.925 :1S 003: 1S -1169.979364813 Ry :2S 003: 2S -157.590171601 Ry :2PP003: 2P* -143.328409179 Ry :2P 003: 2P -138.300401611 Ry :3S 003: 3S -23.588867190 Ry :3PP003: 3P* -18.410088853 Ry :3P 003: 3P -17.639320691 Ry :3DD003: 3D* -8.552493879 Ry :3D 003: 3D -8.417998020 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733429179 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947901 0.000000 14883.121431 14889.069332 :RTO002: 2 38.933563 0.000000 34991.547420 35030.480984 :RTO003: 3 135.808959 0.000000 59854.014997 59989.823956 :RTO004: 4 23.399078 0.000000 439.210901 462.609978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1875101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380777 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379552 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004283 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000995 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000350 :DIS : CHARGE DISTANCE ( 0.0010525 for atom 1 spin 1) 0.0004038 :BIG check (qbig,qrms,qtot) 0.351D-03 0.403D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0001910 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003444 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.523D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 0.9584 Expected 0.0311 Next 0.0229 All 0.9520 :INFO : Bounds 0.105D+00 0.200D+00 0.437D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 5.226 RED 0.958 PRED 0.031 NEXT 0.023 :INFO : DMIXM and Projections 0.105D+00 0.229D-01 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.405D-03 ANGLE= 104.4 DEGREES :DIRB : |BROYD|= 0.354D-03 |PRATT|= 0.157D-02 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530056 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717719 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.566 0.000 0.000 175.566 partial forces :FOR003: 3.ATOM 1.670 0.000 0.000 1.670 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.566 partial forces :FCA003: 3.ATOM 0.000 0.000 1.670 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.566000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.670000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE999:999. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.68800 *10**21 V / m**2 V20 TOT/SRF= 0.59582 -0.03347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34400 0.00000 0.00000 -0.34400 0.00000 0.00000 0.00000 -0.34400 0.00000 0.00000 -0.34400 0.00000 0.00000 0.00000 0.68800 0.00000 0.00000 0.68800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79778 *10**21 V / m**2 V20 TOT/SRF= -2.42295 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39889 0.00000 0.00000 1.39889 0.00000 0.00000 0.00000 1.39889 0.00000 0.00000 1.39889 0.00000 0.00000 0.00000 -2.79778 0.00000 0.00000 -2.79778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83955 *10**21 V / m**2 V20 TOT/SRF= -1.59310 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91978 0.00000 0.00000 0.91978 0.00000 0.00000 0.00000 0.91978 0.00000 0.00000 0.91978 0.00000 0.00000 0.00000 -1.83955 0.00000 0.00000 -1.83955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.226 0.000 0.000 780.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.210 0.000 0.000 -142.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033987E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033987E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638162E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.538983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45174 -0.76320 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837252 -3.4837252 -3.4790173 -3.4790173 -3.4731147 :EIG00006: -3.4720993 -2.0988338 -2.0987672 -2.0979155 -2.0978869 :EIG00011: -2.0977862 -2.0977862 -2.0977323 -2.0977323 -2.0965315 :EIG00016: -2.0965239 -2.0872614 -2.0826614 -1.3188124 -1.2844248 :EIG00021: -0.7669318 -0.7669318 -0.7626987 -0.7591901 -0.7591901 :EIG00026: -0.7488799 -0.4059661 -0.3169453 0.0156375 0.0182843 :EIG00031: 0.0182843 0.0391374 0.1086665 0.1086665 0.1356013 :EIG00036: 0.1762056 0.2073901 0.2073901 0.2524031 0.2775035 :EIG00041: 0.2775035 0.3559110 0.3927336 0.3949449 0.4223154 :EIG00046: 0.4223154 0.4387967 0.5192059 0.6255474 0.6255474 :EIG00051: 0.6770840 0.6781888 0.7129041 0.7232357 0.8581652 :EIG00056: 0.8863287 0.9141515 0.9264756 0.9314762 0.9534343 :EIG00061: 0.9534343 0.9553481 0.9752295 0.9752295 1.0668356 :EIG00066: 1.0668356 1.0899998 1.1743829 1.2648288 1.2648288 :EIG00071: 1.2708116 1.3248206 1.4001149 1.4472692 1.4522583 :EIG00076: 1.4522583 1.4640585 1.4640585 1.5429882 1.6150083 :EIG00081: 1.6231902 1.7366686 1.7366686 1.7551971 1.8074363 :EIG00086: 1.8136773 1.8136773 1.8223115 1.8753111 1.9959498 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200606 0.240808 2.00000000 :BAN00039: 39 0.215551 0.297520 2.00000000 :BAN00040: 40 0.234399 0.297520 2.00000000 :BAN00041: 41 0.267106 0.324429 2.00000000 :BAN00042: 42 0.298270 0.357590 2.00000000 :BAN00043: 43 0.304926 0.394943 2.00000000 :BAN00044: 44 0.304926 0.399571 2.00000000 :BAN00045: 45 0.357479 0.422494 1.93168163 :BAN00046: 46 0.358673 0.422494 1.90213389 :BAN00047: 47 0.379190 0.521323 0.08625350 :BAN00048: 48 0.379190 0.534096 0.07992178 :BAN00049: 49 0.464448 0.625547 0.00000000 :BAN00050: 50 0.464448 0.625547 0.00000000 :BAN00051: 51 0.662033 0.781350 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712904 0.835197 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1876 0.0269 2.1230 4.3117 0.0000 1.3012 1.2663 1.1732 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3709 0.2147 6.1134 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.806196 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0156 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768667 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538243 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.802993 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616322 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157833463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378810524 Ry :2S 001: 2S -59.303436509 Ry :2PP001: 2P* -51.005615199 Ry :2P 001: 2P -50.088195255 Ry :3S 001: 3S -5.972083722 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.765 0.000 0.000 -604.765 :1S 002: 1S -860.201279754 Ry :2S 002: 2S -108.334366739 Ry :2PP002: 2P* -96.690825412 Ry :2P 002: 2P -94.003553424 Ry :3S 002: 3S -13.091697006 Ry :3PP002: 3P* -9.180668065 Ry :3P 002: 3P -8.811628672 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.908 0.000 0.000 143.908 :1S 003: 1S -1169.979368199 Ry :2S 003: 2S -157.590174773 Ry :2PP003: 2P* -143.328412386 Ry :2P 003: 2P -138.300404811 Ry :3S 003: 3S -23.588869891 Ry :3PP003: 3P* -18.410091556 Ry :3P 003: 3P -17.639323379 Ry :3DD003: 3D* -8.552496582 Ry :3D 003: 3D -8.418000718 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733428938 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947869 0.000000 14883.121810 14889.069678 :RTO002: 2 38.933570 0.000000 34991.547549 35030.481119 :RTO003: 3 135.808991 0.000000 59854.015140 59989.824131 :RTO004: 4 23.399071 0.000000 439.210898 462.609968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1875487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180680 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380808 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530056 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001003 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000333 :DIS : CHARGE DISTANCE ( 0.0010767 for atom 1 spin 1) 0.0004108 :BIG check (qbig,qrms,qtot) 0.359D-03 0.412D-03 0.411D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001941 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003530 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 1.0207 Expected 0.0229 Next 0.0231 All 1.0245 :INFO : Bounds 0.103D+00 0.200D+00 0.432D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 5.098 RED 1.021 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.103D+00 0.231D-01 :DIRP : |BROYD|= 0.357D-04 |PRATT|= 0.392D-03 ANGLE= 85.0 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.157D-02 ANGLE= 81.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379561 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717710 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.461 0.000 0.000 175.461 partial forces :FOR003: 3.ATOM 1.698 0.000 0.000 1.698 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.461 partial forces :FCA003: 3.ATOM 0.000 0.000 1.698 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.461000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.698000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE001: 1. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.68837 *10**21 V / m**2 V20 TOT/SRF= 0.59614 -0.03347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34418 0.00000 0.00000 -0.34418 0.00000 0.00000 0.00000 -0.34418 0.00000 0.00000 -0.34418 0.00000 0.00000 0.00000 0.68837 0.00000 0.00000 0.68837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79741 *10**21 V / m**2 V20 TOT/SRF= -2.42262 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39870 0.00000 0.00000 1.39870 0.00000 0.00000 0.00000 1.39870 0.00000 0.00000 1.39870 0.00000 0.00000 0.00000 -2.79741 0.00000 0.00000 -2.79741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83951 *10**21 V / m**2 V20 TOT/SRF= -1.59307 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91976 0.00000 0.00000 0.91976 0.00000 0.00000 0.00000 0.91976 0.00000 0.00000 0.91976 0.00000 0.00000 0.00000 -1.83951 0.00000 0.00000 -1.83951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68009 *10**21 V / m**2 V20 TOT/SRF= 1.45500 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68009 0.00000 0.00000 1.68009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.222 0.000 0.000 780.222 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.211 0.000 0.000 -142.211 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433381E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433381E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638170E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :DEN : DENSITY INTEGRALS = -11403.538877 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45174 -0.76320 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837259 -3.4837259 -3.4790181 -3.4790181 -3.4731157 :EIG00006: -3.4721003 -2.0988328 -2.0987661 -2.0979144 -2.0978859 :EIG00011: -2.0977853 -2.0977853 -2.0977314 -2.0977314 -2.0965306 :EIG00016: -2.0965231 -2.0872612 -2.0826612 -1.3188117 -1.2844240 :EIG00021: -0.7669316 -0.7669316 -0.7626987 -0.7591899 -0.7591899 :EIG00026: -0.7488799 -0.4059660 -0.3169449 0.0156382 0.0182849 :EIG00031: 0.0182849 0.0391381 0.1086673 0.1086673 0.1356013 :EIG00036: 0.1762053 0.2073899 0.2073899 0.2524026 0.2775034 :EIG00041: 0.2775034 0.3559105 0.3927334 0.3949442 0.4223149 :EIG00046: 0.4223149 0.4387962 0.5192061 0.6255474 0.6255474 :EIG00051: 0.6770842 0.6781889 0.7129045 0.7232352 0.8581652 :EIG00056: 0.8863290 0.9141519 0.9264759 0.9314762 0.9534343 :EIG00061: 0.9534343 0.9553484 0.9752296 0.9752296 1.0668358 :EIG00066: 1.0668358 1.0900000 1.1743829 1.2648290 1.2648290 :EIG00071: 1.2708118 1.3248208 1.4001149 1.4472692 1.4522580 :EIG00076: 1.4522580 1.4640588 1.4640588 1.5429878 1.6150085 :EIG00081: 1.6231902 1.7366686 1.7366686 1.7551974 1.8074364 :EIG00086: 1.8136775 1.8136775 1.8223119 1.8753111 1.9959500 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200606 0.240808 2.00000000 :BAN00039: 39 0.215551 0.297519 2.00000000 :BAN00040: 40 0.234399 0.297519 2.00000000 :BAN00041: 41 0.267106 0.324428 2.00000000 :BAN00042: 42 0.298270 0.357590 2.00000000 :BAN00043: 43 0.304926 0.394942 2.00000000 :BAN00044: 44 0.304926 0.399571 2.00000000 :BAN00045: 45 0.357479 0.422493 1.93168330 :BAN00046: 46 0.358672 0.422493 1.90213569 :BAN00047: 47 0.379189 0.521323 0.08625406 :BAN00048: 48 0.379189 0.534096 0.07992198 :BAN00049: 49 0.464447 0.625547 0.00000000 :BAN00050: 50 0.464447 0.625547 0.00000000 :BAN00051: 51 0.662034 0.781350 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835197 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1876 0.0269 2.1230 4.3117 0.0000 1.3012 1.2663 1.1732 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3709 0.2147 6.1134 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.806111 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0156 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768643 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538243 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.802980 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616327 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157817390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378823028 Ry :2S 001: 2S -59.303443099 Ry :2PP001: 2P* -51.005622587 Ry :2P 001: 2P -50.088202572 Ry :3S 001: 3S -5.972084605 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.760 0.000 0.000 -604.760 :1S 002: 1S -860.201278819 Ry :2S 002: 2S -108.334365947 Ry :2PP002: 2P* -96.690824606 Ry :2P 002: 2P -94.003552619 Ry :3S 002: 3S -13.091696073 Ry :3PP002: 3P* -9.180667128 Ry :3P 002: 3P -8.811627731 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.907 0.000 0.000 143.907 :1S 003: 1S -1169.979368080 Ry :2S 003: 2S -157.590174651 Ry :2PP003: 2P* -143.328412266 Ry :2P 003: 2P -138.300404691 Ry :3S 003: 3S -23.588869720 Ry :3PP003: 3P* -18.410091387 Ry :3P 003: 3P -17.639323209 Ry :3DD003: 3D* -8.552496417 Ry :3D 003: 3D -8.418000552 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427908 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947872 0.000000 14883.122035 14889.069907 :RTO002: 2 38.933551 0.000000 34991.547594 35030.481145 :RTO003: 3 135.808990 0.000000 59854.015165 59989.824155 :RTO004: 4 23.399069 0.000000 439.210898 462.609967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1875444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180646 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380808 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379561 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001007 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0010746 for atom 1 spin 1) 0.0004088 :BIG check (qbig,qrms,qtot) 0.358D-03 0.411D-03 0.409D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001936 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003516 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.9967 Expected 0.0231 Next 0.0236 All 0.9960 :INFO : Bounds 0.103D+00 0.200D+00 0.424D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.973 RED 0.997 PRED 0.023 NEXT 0.024 :INFO : DMIXM and Projections 0.103D+00 0.236D-01 :DIRP : |BROYD|= 0.169D-04 |PRATT|= 0.383D-03 ANGLE= 134.9 DEGREES :DIRB : |BROYD|= 0.379D-04 |PRATT|= 0.156D-02 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895336 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.462 0.000 0.000 175.462 partial forces :FOR003: 3.ATOM 1.696 0.000 0.000 1.696 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.462 partial forces :FCA003: 3.ATOM 0.000 0.000 1.696 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.462000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.696000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE002: 2. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.68819 *10**21 V / m**2 V20 TOT/SRF= 0.59599 -0.03347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34410 0.00000 0.00000 -0.34410 0.00000 0.00000 0.00000 -0.34410 0.00000 0.00000 -0.34410 0.00000 0.00000 0.00000 0.68819 0.00000 0.00000 0.68819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79755 *10**21 V / m**2 V20 TOT/SRF= -2.42275 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39877 0.00000 0.00000 1.39877 0.00000 0.00000 0.00000 1.39877 0.00000 0.00000 1.39877 0.00000 0.00000 0.00000 -2.79755 0.00000 0.00000 -2.79755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83960 *10**21 V / m**2 V20 TOT/SRF= -1.59314 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91980 0.00000 0.00000 0.91980 0.00000 0.00000 0.00000 0.91980 0.00000 0.00000 0.91980 0.00000 0.00000 0.00000 -1.83960 0.00000 0.00000 -1.83960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68009 *10**21 V / m**2 V20 TOT/SRF= 1.45500 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68009 0.00000 0.00000 1.68009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.210 0.000 0.000 780.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.209 0.000 0.000 -142.209 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433364E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638169E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.538881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21494 -0.45174 -0.76320 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837256 -3.4837256 -3.4790177 -3.4790177 -3.4731152 :EIG00006: -3.4720997 -2.0988331 -2.0987665 -2.0979147 -2.0978862 :EIG00011: -2.0977855 -2.0977855 -2.0977316 -2.0977316 -2.0965308 :EIG00016: -2.0965233 -2.0872613 -2.0826613 -1.3188122 -1.2844245 :EIG00021: -0.7669318 -0.7669318 -0.7626987 -0.7591901 -0.7591901 :EIG00026: -0.7488799 -0.4059659 -0.3169450 0.0156378 0.0182845 :EIG00031: 0.0182845 0.0391376 0.1086668 0.1086668 0.1356014 :EIG00036: 0.1762056 0.2073901 0.2073901 0.2524030 0.2775035 :EIG00041: 0.2775035 0.3559109 0.3927336 0.3949446 0.4223153 :EIG00046: 0.4223153 0.4387965 0.5192060 0.6255474 0.6255474 :EIG00051: 0.6770841 0.6781889 0.7129043 0.7232355 0.8581652 :EIG00056: 0.8863288 0.9141517 0.9264757 0.9314763 0.9534343 :EIG00061: 0.9534343 0.9553482 0.9752295 0.9752295 1.0668357 :EIG00066: 1.0668357 1.0899999 1.1743829 1.2648289 1.2648289 :EIG00071: 1.2708118 1.3248207 1.4001149 1.4472692 1.4522582 :EIG00076: 1.4522582 1.4640586 1.4640586 1.5429882 1.6150085 :EIG00081: 1.6231902 1.7366686 1.7366686 1.7551973 1.8074363 :EIG00086: 1.8136774 1.8136774 1.8223117 1.8753111 1.9959499 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200606 0.240808 2.00000000 :BAN00039: 39 0.215551 0.297519 2.00000000 :BAN00040: 40 0.234399 0.297519 2.00000000 :BAN00041: 41 0.267106 0.324429 2.00000000 :BAN00042: 42 0.298270 0.357590 2.00000000 :BAN00043: 43 0.304926 0.394943 2.00000000 :BAN00044: 44 0.304926 0.399571 2.00000000 :BAN00045: 45 0.357479 0.422493 1.93168179 :BAN00046: 46 0.358673 0.422493 1.90213400 :BAN00047: 47 0.379190 0.521323 0.08625341 :BAN00048: 48 0.379190 0.534096 0.07992157 :BAN00049: 49 0.464448 0.625547 0.00000000 :BAN00050: 50 0.464448 0.625547 0.00000000 :BAN00051: 51 0.662034 0.781350 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712904 0.835197 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052359 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1876 0.0269 2.1230 4.3117 0.0000 1.3012 1.2663 1.1732 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3709 0.2147 6.1134 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.806179 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0156 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1976 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768634 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538243 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.802990 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616326 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157819947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378821051 Ry :2S 001: 2S -59.303442055 Ry :2PP001: 2P* -51.005621417 Ry :2P 001: 2P -50.088201413 Ry :3S 001: 3S -5.972084185 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.756 0.000 0.000 -604.756 :1S 002: 1S -860.201278548 Ry :2S 002: 2S -108.334365826 Ry :2PP002: 2P* -96.690824454 Ry :2P 002: 2P -94.003552472 Ry :3S 002: 3S -13.091696313 Ry :3PP002: 3P* -9.180667367 Ry :3P 002: 3P -8.811627974 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.906 0.000 0.000 143.906 :1S 003: 1S -1169.979368584 Ry :2S 003: 2S -157.590175070 Ry :2PP003: 2P* -143.328412702 Ry :2P 003: 2P -138.300405124 Ry :3S 003: 3S -23.588869941 Ry :3PP003: 3P* -18.410091610 Ry :3P 003: 3P -17.639323428 Ry :3DD003: 3D* -8.552496646 Ry :3D 003: 3D -8.418000780 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733428576 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947867 0.000000 14883.122021 14889.069888 :RTO002: 2 38.933557 0.000000 34991.547585 35030.481142 :RTO003: 3 135.808990 0.000000 59854.015177 59989.824167 :RTO004: 4 23.399070 0.000000 439.210898 462.609968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1875473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0514723 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380808 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895336 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001004 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000333 :DIS : CHARGE DISTANCE ( 0.0010769 for atom 1 spin 1) 0.0004099 :BIG check (qbig,qrms,qtot) 0.359D-03 0.412D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001944 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003525 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 1.0035 Expected 0.0236 Next 0.0199 All 1.0027 :INFO : Bounds 0.103D+00 0.200D+00 0.502D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.858 RED 1.003 PRED 0.024 NEXT 0.020 :INFO : DMIXM and Projections 0.103D+00 0.199D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.375D-03 ANGLE= 36.5 DEGREES :DIRB : |BROYD|= 0.413D-03 |PRATT|= 0.156D-02 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895495 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379543 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.454 0.000 0.000 175.454 partial forces :FOR003: 3.ATOM 1.697 0.000 0.000 1.697 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.454 partial forces :FCA003: 3.ATOM 0.000 0.000 1.697 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.454000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.697000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE003: 3. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.68952 *10**21 V / m**2 V20 TOT/SRF= 0.59715 -0.03348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34476 0.00000 0.00000 -0.34476 0.00000 0.00000 0.00000 -0.34476 0.00000 0.00000 -0.34476 0.00000 0.00000 0.00000 0.68952 0.00000 0.00000 0.68952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79677 *10**21 V / m**2 V20 TOT/SRF= -2.42207 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39839 0.00000 0.00000 1.39839 0.00000 0.00000 0.00000 1.39839 0.00000 0.00000 1.39839 0.00000 0.00000 0.00000 -2.79677 0.00000 0.00000 -2.79677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83867 *10**21 V / m**2 V20 TOT/SRF= -1.59233 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91933 0.00000 0.00000 0.91933 0.00000 0.00000 0.00000 0.91933 0.00000 0.00000 0.91933 0.00000 0.00000 0.00000 -1.83867 0.00000 0.00000 -1.83867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68009 *10**21 V / m**2 V20 TOT/SRF= 1.45500 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68009 0.00000 0.00000 1.68009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.275 0.000 0.000 780.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.170 0.000 0.000 -142.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033472E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033472E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638150E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :DEN : DENSITY INTEGRALS = -11403.538596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45175 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21495 -0.45175 -0.76320 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837312 -3.4837312 -3.4790234 -3.4790234 -3.4731234 :EIG00006: -3.4721079 -2.0988327 -2.0987661 -2.0979144 -2.0978858 :EIG00011: -2.0977859 -2.0977859 -2.0977321 -2.0977321 -2.0965315 :EIG00016: -2.0965239 -2.0872597 -2.0826597 -1.3188092 -1.2844214 :EIG00021: -0.7669296 -0.7669296 -0.7626981 -0.7591879 -0.7591879 :EIG00026: -0.7488792 -0.4059672 -0.3169449 0.0156403 0.0182873 :EIG00031: 0.0182873 0.0391408 0.1086697 0.1086697 0.1355990 :EIG00036: 0.1762023 0.2073867 0.2073867 0.2523980 0.2775012 :EIG00041: 0.2775012 0.3559054 0.3927297 0.3949390 0.4223107 :EIG00046: 0.4223107 0.4387916 0.5192060 0.6255462 0.6255462 :EIG00051: 0.6770846 0.6781893 0.7129062 0.7232326 0.8581660 :EIG00056: 0.8863312 0.9141531 0.9264782 0.9314751 0.9534340 :EIG00061: 0.9534340 0.9553488 0.9752303 0.9752303 1.0668368 :EIG00066: 1.0668368 1.0900008 1.1743825 1.2648295 1.2648295 :EIG00071: 1.2708112 1.3248220 1.4001143 1.4472695 1.4522569 :EIG00076: 1.4522569 1.4640599 1.4640599 1.5429852 1.6150089 :EIG00081: 1.6231899 1.7366692 1.7366692 1.7551973 1.8074374 :EIG00086: 1.8136779 1.8136779 1.8223130 1.8753112 1.9959506 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200604 0.240808 2.00000000 :BAN00039: 39 0.215548 0.297516 2.00000000 :BAN00040: 40 0.234396 0.297516 2.00000000 :BAN00041: 41 0.267103 0.324423 2.00000000 :BAN00042: 42 0.298265 0.357585 2.00000000 :BAN00043: 43 0.304923 0.394937 2.00000000 :BAN00044: 44 0.304923 0.399567 2.00000000 :BAN00045: 45 0.357474 0.422489 1.93168919 :BAN00046: 46 0.358668 0.422489 1.90213983 :BAN00047: 47 0.379184 0.521321 0.08625230 :BAN00048: 48 0.379184 0.534095 0.07991868 :BAN00049: 49 0.464443 0.625546 0.00000000 :BAN00050: 50 0.464443 0.625546 0.00000000 :BAN00051: 51 0.662036 0.781350 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712906 0.835197 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50346 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1877 0.0269 2.1230 4.3117 0.0000 1.3012 1.2663 1.1732 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3709 0.2147 6.1135 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.805319 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0156 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768747 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538241 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.802881 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616316 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157919221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378840458 Ry :2S 001: 2S -59.303454205 Ry :2PP001: 2P* -51.005634534 Ry :2P 001: 2P -50.088214443 Ry :3S 001: 3S -5.972090750 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.777 0.000 0.000 -604.777 :1S 002: 1S -860.201282851 Ry :2S 002: 2S -108.334368820 Ry :2PP002: 2P* -96.690827698 Ry :2P 002: 2P -94.003555683 Ry :3S 002: 3S -13.091696506 Ry :3PP002: 3P* -9.180667561 Ry :3P 002: 3P -8.811628129 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.872 0.000 0.000 143.872 :1S 003: 1S -1169.979364296 Ry :2S 003: 2S -157.590171352 Ry :2PP003: 2P* -143.328408870 Ry :2P 003: 2P -138.300401311 Ry :3S 003: 3S -23.588867578 Ry :3PP003: 3P* -18.410089228 Ry :3P 003: 3P -17.639321077 Ry :3DD003: 3D* -8.552494225 Ry :3D 003: 3D -8.417998370 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733424036 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947901 0.000000 14883.122134 14889.070035 :RTO002: 2 38.933547 0.000000 34991.547629 35030.481176 :RTO003: 3 135.808971 0.000000 59854.015089 59989.824060 :RTO004: 4 23.399062 0.000000 439.210896 462.609958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1874955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380780 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967107 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895495 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379543 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004153 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001002 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000304 :DIS : CHARGE DISTANCE ( 0.0010409 for atom 1 spin 1) 0.0003967 :BIG check (qbig,qrms,qtot) 0.347D-03 0.398D-03 0.397D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001854 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003401 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.9591 Expected 0.0199 Next 0.0418 All 0.9641 :INFO : Bounds 0.106D+00 0.200D+00 0.239D+01 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.763 RED 0.959 PRED 0.020 NEXT 0.042 :INFO : DMIXM and Projections 0.106D+00 0.418D-01 :DIRP : |BROYD|= 0.318D-03 |PRATT|= 0.363D-03 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.156D-02 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895893 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175965 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379551 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.498 0.000 0.000 175.498 partial forces :FOR003: 3.ATOM 1.702 0.000 0.000 1.702 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.498 partial forces :FCA003: 3.ATOM 0.000 0.000 1.702 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.498000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.702000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE004: 4. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.69207 *10**21 V / m**2 V20 TOT/SRF= 0.59935 -0.03349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34604 0.00000 0.00000 -0.34604 0.00000 0.00000 0.00000 -0.34604 0.00000 0.00000 -0.34604 0.00000 0.00000 0.00000 0.69207 0.00000 0.00000 0.69207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79569 *10**21 V / m**2 V20 TOT/SRF= -2.42114 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39784 0.00000 0.00000 1.39784 0.00000 0.00000 0.00000 1.39784 0.00000 0.00000 1.39784 0.00000 0.00000 0.00000 -2.79569 0.00000 0.00000 -2.79569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83706 *10**21 V / m**2 V20 TOT/SRF= -1.59094 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91853 0.00000 0.00000 0.91853 0.00000 0.00000 0.00000 0.91853 0.00000 0.00000 0.91853 0.00000 0.00000 0.00000 -1.83706 0.00000 0.00000 -1.83706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68012 *10**21 V / m**2 V20 TOT/SRF= 1.45502 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 1.68012 0.00000 0.00000 1.68012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.239 0.000 0.000 780.239 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.928 0.000 0.000 -141.928 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032542E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433188E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433188E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638076E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638076E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171076E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171076E-01 :DEN : DENSITY INTEGRALS = -11403.537029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45176 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21497 -0.45176 -0.76321 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837480 -3.4837480 -3.4790402 -3.4790402 -3.4731491 :EIG00006: -3.4721337 -2.0988355 -2.0987688 -2.0979171 -2.0978886 :EIG00011: -2.0977899 -2.0977899 -2.0977360 -2.0977360 -2.0965357 :EIG00016: -2.0965282 -2.0872543 -2.0826543 -1.3188061 -1.2844184 :EIG00021: -0.7669236 -0.7669236 -0.7626944 -0.7591818 -0.7591818 :EIG00026: -0.7488756 -0.4059702 -0.3169464 0.0156431 0.0182901 :EIG00031: 0.0182901 0.0391445 0.1086726 0.1086726 0.1355931 :EIG00036: 0.1761952 0.2073770 0.2073770 0.2523868 0.2774944 :EIG00041: 0.2774944 0.3558892 0.3927172 0.3949246 0.4222982 :EIG00046: 0.4222982 0.4387787 0.5192049 0.6255397 0.6255397 :EIG00051: 0.6770845 0.6781902 0.7129098 0.7232260 0.8581680 :EIG00056: 0.8863363 0.9141549 0.9264839 0.9314729 0.9534344 :EIG00061: 0.9534344 0.9553487 0.9752331 0.9752331 1.0668389 :EIG00066: 1.0668389 1.0900023 1.1743813 1.2648304 1.2648304 :EIG00071: 1.2708094 1.3248245 1.4001119 1.4472700 1.4522548 :EIG00076: 1.4522548 1.4640609 1.4640609 1.5429806 1.6150099 :EIG00081: 1.6231893 1.7366705 1.7366705 1.7551967 1.8074393 :EIG00086: 1.8136780 1.8136780 1.8223154 1.8753118 1.9959507 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200599 0.240805 2.00000000 :BAN00039: 39 0.215540 0.297508 2.00000000 :BAN00040: 40 0.234388 0.297508 2.00000000 :BAN00041: 41 0.267096 0.324410 2.00000000 :BAN00042: 42 0.298252 0.357568 2.00000000 :BAN00043: 43 0.304916 0.394923 2.00000000 :BAN00044: 44 0.304916 0.399556 2.00000000 :BAN00045: 45 0.357459 0.422476 1.93170501 :BAN00046: 46 0.358654 0.422476 1.90214978 :BAN00047: 47 0.379166 0.521313 0.08624874 :BAN00048: 48 0.379166 0.534091 0.07990801 :BAN00049: 49 0.464428 0.625540 0.00000000 :BAN00050: 50 0.464428 0.625540 0.00000000 :BAN00051: 51 0.662040 0.781349 0.00000000 :BAN00052: 52 0.678190 0.807571 0.00000000 :BAN00053: 53 0.712910 0.835196 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50344 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052522 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1878 0.0269 2.1230 4.3117 0.0000 1.3012 1.2663 1.1732 2.4471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3709 0.2146 6.1136 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.802328 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6002 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768728 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.802667 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616289 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158344776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378923831 Ry :2S 001: 2S -59.303506337 Ry :2PP001: 2P* -51.005690824 Ry :2P 001: 2P -50.088270361 Ry :3S 001: 3S -5.972111141 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.743 0.000 0.000 -604.743 :1S 002: 1S -860.201288532 Ry :2S 002: 2S -108.334374250 Ry :2PP002: 2P* -96.690833201 Ry :2P 002: 2P -94.003561175 Ry :3S 002: 3S -13.091700221 Ry :3PP002: 3P* -9.180671244 Ry :3P 002: 3P -8.811631773 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.680 0.000 0.000 143.680 :1S 003: 1S -1169.979360285 Ry :2S 003: 2S -157.590167008 Ry :2PP003: 2P* -143.328404594 Ry :2P 003: 2P -138.300397024 Ry :3S 003: 3S -23.588862440 Ry :3PP003: 3P* -18.410084101 Ry :3P 003: 3P -17.639315933 Ry :3DD003: 3D* -8.552489126 Ry :3D 003: 3D -8.417993265 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733417721 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947930 0.000000 14883.123197 14889.071127 :RTO002: 2 38.933597 0.000000 34991.547756 35030.481352 :RTO003: 3 135.808887 0.000000 59854.015189 59989.824076 :RTO004: 4 23.399050 0.000000 439.210894 462.609943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1873415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180241 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380683 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895893 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175965 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379551 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003900 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000920 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000280 :DIS : CHARGE DISTANCE ( 0.0009490 for atom 1 spin 1) 0.0003648 :BIG check (qbig,qrms,qtot) 0.316D-03 0.364D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15053 DISTAN 0.0001690 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003071 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.9074 Expected 0.0418 Next 0.0433 All 0.9034 :INFO : Bounds 0.118D+00 0.200D+00 0.231D+01 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.660 RED 0.907 PRED 0.042 NEXT 0.043 :INFO : DMIXM and Projections 0.118D+00 0.433D-01 :DIRP : |BROYD|= 0.619D-04 |PRATT|= 0.359D-03 ANGLE= 41.5 DEGREES :DIRB : |BROYD|= 0.255D-03 |PRATT|= 0.156D-02 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529781 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379570 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.496 0.000 0.000 175.496 partial forces :FOR003: 3.ATOM 1.752 0.000 0.000 1.752 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.496 partial forces :FCA003: 3.ATOM 0.000 0.000 1.752 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.496000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.752000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE005: 5. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.69233 *10**21 V / m**2 V20 TOT/SRF= 0.59957 -0.03349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34616 0.00000 0.00000 -0.34616 0.00000 0.00000 0.00000 -0.34616 0.00000 0.00000 -0.34616 0.00000 0.00000 0.00000 0.69233 0.00000 0.00000 0.69233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79586 *10**21 V / m**2 V20 TOT/SRF= -2.42129 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39793 0.00000 0.00000 1.39793 0.00000 0.00000 0.00000 1.39793 0.00000 0.00000 1.39793 0.00000 0.00000 0.00000 -2.79586 0.00000 0.00000 -2.79586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83687 *10**21 V / m**2 V20 TOT/SRF= -1.59077 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91843 0.00000 0.00000 0.91843 0.00000 0.00000 0.00000 0.91843 0.00000 0.00000 0.91843 0.00000 0.00000 0.00000 -1.83687 0.00000 0.00000 -1.83687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68013 *10**21 V / m**2 V20 TOT/SRF= 1.45504 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 1.68013 0.00000 0.00000 1.68013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.253 0.000 0.000 780.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.878 0.000 0.000 -141.878 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638040E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638040E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :DEN : DENSITY INTEGRALS = -11403.536943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45176 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21497 -0.45176 -0.76321 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837510 -3.4837510 -3.4790433 -3.4790433 -3.4731575 :EIG00006: -3.4721421 -2.0988369 -2.0987703 -2.0979185 -2.0978900 :EIG00011: -2.0977912 -2.0977912 -2.0977373 -2.0977373 -2.0965370 :EIG00016: -2.0965294 -2.0872517 -2.0826517 -1.3188049 -1.2844172 :EIG00021: -0.7669211 -0.7669211 -0.7626920 -0.7591793 -0.7591793 :EIG00026: -0.7488733 -0.4059722 -0.3169481 0.0156441 0.0182913 :EIG00031: 0.0182913 0.0391458 0.1086737 0.1086737 0.1355909 :EIG00036: 0.1761934 0.2073731 0.2073731 0.2523843 0.2774912 :EIG00041: 0.2774912 0.3558831 0.3927126 0.3949219 0.4222940 :EIG00046: 0.4222940 0.4387764 0.5192044 0.6255371 0.6255371 :EIG00051: 0.6770838 0.6781899 0.7129099 0.7232245 0.8581690 :EIG00056: 0.8863383 0.9141555 0.9264859 0.9314713 0.9534344 :EIG00061: 0.9534344 0.9553490 0.9752340 0.9752340 1.0668395 :EIG00066: 1.0668395 1.0900018 1.1743814 1.2648306 1.2648306 :EIG00071: 1.2708085 1.3248255 1.4001107 1.4472690 1.4522539 :EIG00076: 1.4522539 1.4640611 1.4640611 1.5429787 1.6150095 :EIG00081: 1.6231890 1.7366705 1.7366705 1.7551971 1.8074396 :EIG00086: 1.8136776 1.8136776 1.8223156 1.8753109 1.9959507 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200596 0.240803 2.00000000 :BAN00039: 39 0.215536 0.297505 2.00000000 :BAN00040: 40 0.234385 0.297505 2.00000000 :BAN00041: 41 0.267093 0.324407 2.00000000 :BAN00042: 42 0.298248 0.357562 2.00000000 :BAN00043: 43 0.304913 0.394920 2.00000000 :BAN00044: 44 0.304913 0.399551 2.00000000 :BAN00045: 45 0.357453 0.422472 1.93170646 :BAN00046: 46 0.358649 0.422472 1.90214853 :BAN00047: 47 0.379160 0.521311 0.08624409 :BAN00048: 48 0.379160 0.534089 0.07990093 :BAN00049: 49 0.464424 0.625537 0.00000000 :BAN00050: 50 0.464424 0.625537 0.00000000 :BAN00051: 51 0.662041 0.781348 0.00000000 :BAN00052: 52 0.678190 0.807571 0.00000000 :BAN00053: 53 0.712910 0.835196 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50344 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052550 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1878 0.0269 2.1230 4.3117 0.0000 1.3012 1.2663 1.1732 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3709 0.2146 6.1136 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.800665 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6001 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768640 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538227 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.802615 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616293 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158459361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378925603 Ry :2S 001: 2S -59.303509452 Ry :2PP001: 2P* -51.005693720 Ry :2P 001: 2P -50.088273277 Ry :3S 001: 3S -5.972115984 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.752 0.000 0.000 -604.752 :1S 002: 1S -860.201288343 Ry :2S 002: 2S -108.334374606 Ry :2PP002: 2P* -96.690833461 Ry :2P 002: 2P -94.003561448 Ry :3S 002: 3S -13.091701539 Ry :3PP002: 3P* -9.180672565 Ry :3P 002: 3P -8.811633108 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.641 0.000 0.000 143.641 :1S 003: 1S -1169.979359037 Ry :2S 003: 2S -157.590165419 Ry :2PP003: 2P* -143.328403073 Ry :2P 003: 2P -138.300395491 Ry :3S 003: 3S -23.588860064 Ry :3PP003: 3P* -18.410081737 Ry :3P 003: 3P -17.639313552 Ry :3DD003: 3D* -8.552486786 Ry :3D 003: 3D -8.417990919 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733416194 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947947 0.000000 14883.123121 14889.071068 :RTO002: 2 38.933621 0.000000 34991.547694 35030.481316 :RTO003: 3 135.808849 0.000000 59854.015225 59989.824074 :RTO004: 4 23.399049 0.000000 439.210893 462.609942 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1873038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180190 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380647 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529781 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379570 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000875 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0009243 for atom 1 spin 1) 0.0003565 :BIG check (qbig,qrms,qtot) 0.308D-03 0.356D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001657 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002988 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.9767 Expected 0.0433 Next 0.0383 All 0.9735 :INFO : Bounds 0.121D+00 0.200D+00 0.261D+01 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 4.549 RED 0.977 PRED 0.043 NEXT 0.038 :INFO : DMIXM and Projections 0.121D+00 0.383D-01 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.353D-03 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.923D-03 |PRATT|= 0.156D-02 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896310 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176042 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379593 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.501 0.000 0.000 175.501 partial forces :FOR003: 3.ATOM 1.763 0.000 0.000 1.763 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.501 partial forces :FCA003: 3.ATOM 0.000 0.000 1.763 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.501000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.763000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE006: 6. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40769E+00 :EFG001: EFG = 0.69330 *10**21 V / m**2 V20 TOT/SRF= 0.60042 -0.03350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34665 0.00000 0.00000 -0.34665 0.00000 0.00000 0.00000 -0.34665 0.00000 0.00000 -0.34665 0.00000 0.00000 0.00000 0.69330 0.00000 0.00000 0.69330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79568 *10**21 V / m**2 V20 TOT/SRF= -2.42113 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39784 0.00000 0.00000 1.39784 0.00000 0.00000 0.00000 1.39784 0.00000 0.00000 1.39784 0.00000 0.00000 0.00000 -2.79568 0.00000 0.00000 -2.79568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83566 *10**21 V / m**2 V20 TOT/SRF= -1.58972 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91783 0.00000 0.00000 0.91783 0.00000 0.00000 0.00000 0.91783 0.00000 0.00000 0.91783 0.00000 0.00000 0.00000 -1.83566 0.00000 0.00000 -1.83566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68016 *10**21 V / m**2 V20 TOT/SRF= 1.45506 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68016 0.00000 0.00000 1.68016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.399 0.000 0.000 780.399 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.846 0.000 0.000 -141.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432786E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637944E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637944E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171090E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171090E-01 :DEN : DENSITY INTEGRALS = -11403.537170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45178 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21499 -0.45178 -0.76321 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837623 -3.4837623 -3.4790546 -3.4790546 -3.4731832 :EIG00006: -3.4721678 -2.0988370 -2.0987704 -2.0979186 -2.0978901 :EIG00011: -2.0977914 -2.0977914 -2.0977376 -2.0977376 -2.0965373 :EIG00016: -2.0965297 -2.0872430 -2.0826430 -1.3187960 -1.2844082 :EIG00021: -0.7669120 -0.7669120 -0.7626848 -0.7591701 -0.7591701 :EIG00026: -0.7488662 -0.4059794 -0.3169519 0.0156517 0.0183000 :EIG00031: 0.0183000 0.0391549 0.1086824 0.1086824 0.1355828 :EIG00036: 0.1761853 0.2073597 0.2073597 0.2523723 0.2774803 :EIG00041: 0.2774803 0.3558632 0.3926984 0.3949101 0.4222791 :EIG00046: 0.4222791 0.4387663 0.5192039 0.6255304 0.6255304 :EIG00051: 0.6770829 0.6781894 0.7129114 0.7232174 0.8581727 :EIG00056: 0.8863466 0.9141597 0.9264940 0.9314651 0.9534337 :EIG00061: 0.9534337 0.9553515 0.9752369 0.9752369 1.0668424 :EIG00066: 1.0668424 1.0900007 1.1743815 1.2648323 1.2648323 :EIG00071: 1.2708065 1.3248300 1.4001066 1.4472653 1.4522490 :EIG00076: 1.4522490 1.4640636 1.4640636 1.5429695 1.6150085 :EIG00081: 1.6231881 1.7366704 1.7366704 1.7551993 1.8074415 :EIG00086: 1.8136776 1.8136776 1.8223175 1.8753075 1.9959526 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200588 0.240796 2.00000000 :BAN00039: 39 0.215524 0.297494 2.00000000 :BAN00040: 40 0.234375 0.297494 2.00000000 :BAN00041: 41 0.267083 0.324393 2.00000000 :BAN00042: 42 0.298232 0.357542 2.00000000 :BAN00043: 43 0.304905 0.394908 2.00000000 :BAN00044: 44 0.304905 0.399538 2.00000000 :BAN00045: 45 0.357436 0.422457 1.93172185 :BAN00046: 46 0.358634 0.422457 1.90215830 :BAN00047: 47 0.379141 0.521303 0.08623541 :BAN00048: 48 0.379141 0.534086 0.07988444 :BAN00049: 49 0.464410 0.625530 0.00000000 :BAN00050: 50 0.464410 0.625530 0.00000000 :BAN00051: 51 0.662044 0.781347 0.00000000 :BAN00052: 52 0.678189 0.807572 0.00000000 :BAN00053: 53 0.712911 0.835195 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1879 0.0269 2.1230 4.3117 0.0000 1.3013 1.2663 1.1731 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3709 0.2146 6.1137 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.796002 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0156 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6001 0.2170 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.768386 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538216 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.802365 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496702 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616319 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158696571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378924180 Ry :2S 001: 2S -59.303513773 Ry :2PP001: 2P* -51.005697129 Ry :2P 001: 2P -50.088276770 Ry :3S 001: 3S -5.972131722 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.816 0.000 0.000 -604.816 :1S 002: 1S -860.201287833 Ry :2S 002: 2S -108.334374625 Ry :2PP002: 2P* -96.690833426 Ry :2P 002: 2P -94.003561420 Ry :3S 002: 3S -13.091701545 Ry :3PP002: 3P* -9.180672588 Ry :3P 002: 3P -8.811633135 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.617 0.000 0.000 143.617 :1S 003: 1S -1169.979349919 Ry :2S 003: 2S -157.590156328 Ry :2PP003: 2P* -143.328393973 Ry :2P 003: 2P -138.300386393 Ry :3S 003: 3S -23.588851086 Ry :3PP003: 3P* -18.410072758 Ry :3P 003: 3P -17.639304575 Ry :3DD003: 3D* -8.552477803 Ry :3D 003: 3D -8.417981937 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733404845 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948056 0.000000 14883.122702 14889.070758 :RTO002: 2 38.933606 0.000000 34991.547560 35030.481166 :RTO003: 3 135.808744 0.000000 59854.015208 59989.823952 :RTO004: 4 23.399038 0.000000 439.210888 462.609925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1871811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896310 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176042 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379593 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003509 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000769 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000249 :DIS : CHARGE DISTANCE ( 0.0008327 for atom 1 spin 1) 0.0003213 :BIG check (qbig,qrms,qtot) 0.278D-03 0.321D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15045 DISTAN 0.0001491 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002698 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 0.9012 Expected 0.0383 Next 0.1155 All 0.9027 :INFO : Bounds 0.134D+00 0.200D+00 0.866D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 4.438 RED 0.901 PRED 0.038 NEXT 0.116 :INFO : DMIXM and Projections 0.134D+00 0.116D+00 :DIRP : |BROYD|= 0.219D-02 |PRATT|= 0.343D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.826D-02 |PRATT|= 0.156D-02 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176774 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379643 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.717787 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.583 0.000 0.000 175.583 partial forces :FOR003: 3.ATOM 1.771 0.000 0.000 1.771 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.583 partial forces :FCA003: 3.ATOM 0.000 0.000 1.771 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.583000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.771000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE007: 7. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40753E+00 :EFG001: EFG = 0.70630 *10**21 V / m**2 V20 TOT/SRF= 0.61167 -0.03359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35315 0.00000 0.00000 -0.35315 0.00000 0.00000 0.00000 -0.35315 0.00000 0.00000 -0.35315 0.00000 0.00000 0.00000 0.70630 0.00000 0.00000 0.70630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79162 *10**21 V / m**2 V20 TOT/SRF= -2.41761 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39581 0.00000 0.00000 1.39581 0.00000 0.00000 0.00000 1.39581 0.00000 0.00000 1.39581 0.00000 0.00000 0.00000 -2.79162 0.00000 0.00000 -2.79162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.82405 *10**21 V / m**2 V20 TOT/SRF= -1.57967 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91202 0.00000 0.00000 0.91202 0.00000 0.00000 0.00000 0.91202 0.00000 0.00000 0.91202 0.00000 0.00000 0.00000 -1.82405 0.00000 0.00000 -1.82405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68026 *10**21 V / m**2 V20 TOT/SRF= 1.45515 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 1.68026 0.00000 0.00000 1.68026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.937 0.000 0.000 781.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.827 0.000 0.000 -141.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023157E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637196E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637196E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171137E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171137E-01 :DEN : DENSITY INTEGRALS = -11403.538743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45197 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21517 -0.45197 -0.76320 v5,v5c,v5x -0.36596 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838646 -3.4838646 -3.4791557 -3.4791557 -3.4734008 :EIG00006: -3.4723853 -2.0988256 -2.0987590 -2.0979073 -2.0978788 :EIG00011: -2.0977841 -2.0977841 -2.0977302 -2.0977302 -2.0965310 :EIG00016: -2.0965235 -2.0871748 -2.0825750 -1.3187193 -1.2843304 :EIG00021: -0.7668385 -0.7668385 -0.7626313 -0.7590964 -0.7590964 :EIG00026: -0.7488131 -0.4060369 -0.3169781 0.0157176 0.0183746 :EIG00031: 0.0183746 0.0392338 0.1087577 0.1087577 0.1355146 :EIG00036: 0.1761124 0.2072481 0.2072481 0.2522645 0.2773914 :EIG00041: 0.2773914 0.3556954 0.3925801 0.3948025 0.4221516 :EIG00046: 0.4221516 0.4386738 0.5192007 0.6254778 0.6254778 :EIG00051: 0.6770763 0.6781868 0.7129283 0.7231538 0.8582022 :EIG00056: 0.8864166 0.9141974 0.9265621 0.9314127 0.9534255 :EIG00061: 0.9534255 0.9553733 0.9752589 0.9752589 1.0668675 :EIG00066: 1.0668675 1.0899939 1.1743810 1.2648471 1.2648471 :EIG00071: 1.2707900 1.3248675 1.4000740 1.4472380 1.4522064 :EIG00076: 1.4522064 1.4640880 1.4640880 1.5428878 1.6150014 :EIG00081: 1.6231798 1.7366707 1.7366707 1.7552178 1.8074578 :EIG00086: 1.8136793 1.8136793 1.8223358 1.8752797 1.9959703 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200515 0.240747 2.00000000 :BAN00039: 39 0.215423 0.297392 2.00000000 :BAN00040: 40 0.234292 0.297392 2.00000000 :BAN00041: 41 0.266997 0.324269 2.00000000 :BAN00042: 42 0.298096 0.357372 2.00000000 :BAN00043: 43 0.304841 0.394801 2.00000000 :BAN00044: 44 0.304841 0.399428 2.00000000 :BAN00045: 45 0.357292 0.422330 1.93185427 :BAN00046: 46 0.358503 0.422330 1.90224145 :BAN00047: 47 0.378980 0.521240 0.08615957 :BAN00048: 48 0.378980 0.534056 0.07974471 :BAN00049: 49 0.464290 0.625478 0.00000000 :BAN00050: 50 0.464290 0.625478 0.00000000 :BAN00051: 51 0.662077 0.781334 0.00000000 :BAN00052: 52 0.678187 0.807573 0.00000000 :BAN00053: 53 0.712928 0.835186 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90436 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50331 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053624 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1888 0.0269 2.1230 4.3117 0.0000 1.3017 1.2661 1.1729 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3710 0.2145 6.1145 0.3391 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.758708 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5225 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1975 1.5998 0.2169 0.0566 0.3256 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.766780 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.800176 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496657 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1710 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616526 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.160599298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6082479179 = 26.2348622097 sum_i Sigma_oo(i)*n(i)/2= 82.3014260974 *n/2= 82.2583560926 :EORB -0.683553353786 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378952510 Ry :2S 001: 2S -59.303573560 Ry :2PP001: 2P* -51.005751724 Ry :2P 001: 2P -50.088331845 Ry :3S 001: 3S -5.972270881 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.493 0.000 0.000 -605.493 :1S 002: 1S -860.201283447 Ry :2S 002: 2S -108.334370407 Ry :2PP002: 2P* -96.690829504 Ry :2P 002: 2P -94.003557465 Ry :3S 002: 3S -13.091691070 Ry :3PP002: 3P* -9.180662340 Ry :3P 002: 3P -8.811622874 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.590 0.000 0.000 143.590 :1S 003: 1S -1169.979268933 Ry :2S 003: 2S -157.590077719 Ry :2PP003: 2P* -143.328314871 Ry :2P 003: 2P -138.300307374 Ry :3S 003: 3S -23.588778566 Ry :3PP003: 3P* -18.410000157 Ry :3P 003: 3P -17.639232110 Ry :3DD003: 3D* -8.552405019 Ry :3D 003: 3D -8.417909201 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733312536 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949022 0.000000 14883.119532 14889.068554 :RTO002: 2 38.933315 0.000000 34991.546657 35030.479972 :RTO003: 3 135.807933 0.000000 59854.014654 59989.822587 :RTO004: 4 23.398931 0.000000 439.210857 462.609788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379633 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176774 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379643 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000331 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000069 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000110 :DIS : CHARGE DISTANCE ( 0.0004816 for atom 1 spin 1) 0.0001331 :BIG check (qbig,qrms,qtot) 0.161D-03 0.171D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15019 DISTAN 0.0000312 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0001245 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.3583 Expected 0.1155 Next 0.1947 All 0.4519 :INFO : Bounds 0.268D+00 0.200D+00 0.514D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.577 RED 0.358 PRED 0.116 NEXT 0.195 :INFO : DMIXM and Projections 0.200D+00 0.195D+00 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.111D-03 ANGLE= 60.1 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.105D-02 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176611 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379661 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.718012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.444 0.000 0.000 176.444 partial forces :FOR003: 3.ATOM 1.763 0.000 0.000 1.763 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.444 partial forces :FCA003: 3.ATOM 0.000 0.000 1.763 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.763000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE008: 8. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.70741 *10**21 V / m**2 V20 TOT/SRF= 0.61264 -0.03359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35371 0.00000 0.00000 -0.35371 0.00000 0.00000 0.00000 -0.35371 0.00000 0.00000 -0.35371 0.00000 0.00000 0.00000 0.70741 0.00000 0.00000 0.70741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79188 *10**21 V / m**2 V20 TOT/SRF= -2.41784 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39594 0.00000 0.00000 1.39594 0.00000 0.00000 0.00000 1.39594 0.00000 0.00000 1.39594 0.00000 0.00000 0.00000 -2.79188 0.00000 0.00000 -2.79188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.82365 *10**21 V / m**2 V20 TOT/SRF= -1.57933 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91183 0.00000 0.00000 0.91183 0.00000 0.00000 0.00000 0.91183 0.00000 0.00000 0.91183 0.00000 0.00000 0.00000 -1.82365 0.00000 0.00000 -1.82365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68030 *10**21 V / m**2 V20 TOT/SRF= 1.45518 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68030 0.00000 0.00000 1.68030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.520 0.000 0.000 781.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.605 0.000 0.000 -141.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637189E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637189E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171112E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171112E-01 :DEN : DENSITY INTEGRALS = -11403.534699 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45196 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21516 -0.45196 -0.76320 v5,v5c,v5x -0.36597 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838838 -3.4838838 -3.4791750 -3.4791750 -3.4734103 :EIG00006: -3.4723948 -2.0988316 -2.0987649 -2.0979131 -2.0978846 :EIG00011: -2.0977909 -2.0977909 -2.0977370 -2.0977370 -2.0965380 :EIG00016: -2.0965305 -2.0871785 -2.0825786 -1.3187287 -1.2843402 :EIG00021: -0.7668423 -0.7668423 -0.7626351 -0.7591000 -0.7591000 :EIG00026: -0.7488169 -0.4060315 -0.3169767 0.0157097 0.0183653 :EIG00031: 0.0183653 0.0392251 0.1087481 0.1087481 0.1355166 :EIG00036: 0.1761111 0.2072496 0.2072496 0.2522603 0.2773945 :EIG00041: 0.2773945 0.3556951 0.3925775 0.3947900 0.4221504 :EIG00046: 0.4221504 0.4386611 0.5191982 0.6254730 0.6254730 :EIG00051: 0.6770762 0.6781886 0.7129308 0.7231503 0.8581997 :EIG00056: 0.8864122 0.9141932 0.9265588 0.9314190 0.9534278 :EIG00061: 0.9534278 0.9553691 0.9752592 0.9752592 1.0668657 :EIG00066: 1.0668657 1.0899980 1.1743788 1.2648457 1.2648457 :EIG00071: 1.2707895 1.3248641 1.4000740 1.4472438 1.4522104 :EIG00076: 1.4522104 1.4640848 1.4640848 1.5428952 1.6150044 :EIG00081: 1.6231809 1.7366725 1.7366725 1.7552130 1.8074582 :EIG00086: 1.8136787 1.8136787 1.8223368 1.8752862 1.9959664 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200518 0.240749 2.00000000 :BAN00039: 39 0.215425 0.297397 2.00000000 :BAN00040: 40 0.234291 0.297397 2.00000000 :BAN00041: 41 0.266998 0.324265 2.00000000 :BAN00042: 42 0.298095 0.357371 2.00000000 :BAN00043: 43 0.304837 0.394788 2.00000000 :BAN00044: 44 0.304837 0.399425 2.00000000 :BAN00045: 45 0.357288 0.422329 1.93185242 :BAN00046: 46 0.358499 0.422329 1.90223560 :BAN00047: 47 0.378975 0.521236 0.08616376 :BAN00048: 48 0.378975 0.534051 0.07974822 :BAN00049: 49 0.464281 0.625473 0.00000000 :BAN00050: 50 0.464281 0.625473 0.00000000 :BAN00051: 51 0.662078 0.781333 0.00000000 :BAN00052: 52 0.678189 0.807574 0.00000000 :BAN00053: 53 0.712931 0.835186 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3038 1.2643 1.1730 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2146 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.652608 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5225 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.786219 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538004 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1449 0.1672 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807338 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496633 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616398 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163381841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379152827 Ry :2S 001: 2S -59.303689674 Ry :2PP001: 2P* -51.005879244 Ry :2P 001: 2P -50.088458343 Ry :3S 001: 3S -5.972289144 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.286 0.000 0.000 -605.286 :1S 002: 1S -860.201284710 Ry :2S 002: 2S -108.334373760 Ry :2PP002: 2P* -96.690832450 Ry :2P 002: 2P -94.003560462 Ry :3S 002: 3S -13.091698030 Ry :3PP002: 3P* -9.180669203 Ry :3P 002: 3P -8.811629749 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.438 0.000 0.000 143.438 :1S 003: 1S -1169.979281424 Ry :2S 003: 2S -157.590088406 Ry :2PP003: 2P* -143.328325914 Ry :2P 003: 2P -138.300318356 Ry :3S 003: 3S -23.588784978 Ry :3PP003: 3P* -18.410006624 Ry :3P 003: 3P -17.639238481 Ry :3DD003: 3D* -8.552411605 Ry :3D 003: 3D -8.417915753 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733321588 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948590 0.000000 14883.123128 14889.071718 :RTO002: 2 38.931234 0.000000 34991.547153 35030.478387 :RTO003: 3 135.806983 0.000000 59854.015130 59989.822113 :RTO004: 4 23.398900 0.000000 439.210866 462.609766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848327 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378415 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176611 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379661 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008560 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002782 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000987 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0008560 for atom 1 spin 1) 0.0003152 :BIG check (qbig,qrms,qtot) 0.285D-03 0.320D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0001555 :CHARG: CLM CHARGE TOTAL 5.64582 DISTAN 0.0002502 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 3.7964 Expected 0.1947 Next 0.0965 All 2.0656 :INFO : Bounds 0.100D+00 0.200D+00 0.104D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.544 RED 3.796 PRED 0.195 NEXT 0.097 :INFO : DMIXM and Projections 0.100D+00 0.965D-01 :DIRP : |BROYD|= 0.890D-04 |PRATT|= 0.273D-03 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.108D-02 ANGLE= 107.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1899101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176537 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379656 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726224 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.234 0.000 0.000 176.234 partial forces :FOR003: 3.ATOM 1.833 0.000 0.000 1.833 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.234 partial forces :FCA003: 3.ATOM 0.000 0.000 1.833 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.234000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.833000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE009: 9. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.70893 *10**21 V / m**2 V20 TOT/SRF= 0.61395 -0.03359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35446 0.00000 0.00000 -0.35446 0.00000 0.00000 0.00000 -0.35446 0.00000 0.00000 -0.35446 0.00000 0.00000 0.00000 0.70893 0.00000 0.00000 0.70893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79073 *10**21 V / m**2 V20 TOT/SRF= -2.41684 -0.02315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39537 0.00000 0.00000 1.39537 0.00000 0.00000 0.00000 1.39537 0.00000 0.00000 1.39537 0.00000 0.00000 0.00000 -2.79073 0.00000 0.00000 -2.79073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.82324 *10**21 V / m**2 V20 TOT/SRF= -1.57897 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91162 0.00000 0.00000 0.91162 0.00000 0.00000 0.00000 0.91162 0.00000 0.00000 0.91162 0.00000 0.00000 0.00000 -1.82324 0.00000 0.00000 -1.82324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68031 *10**21 V / m**2 V20 TOT/SRF= 1.45519 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68031 0.00000 0.00000 1.68031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.508 0.000 0.000 781.508 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.376 0.000 0.000 -141.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637191E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171104E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171104E-01 :DEN : DENSITY INTEGRALS = -11403.534427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45196 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21516 -0.45196 -0.76321 v5,v5c,v5x -0.36597 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838827 -3.4838827 -3.4791740 -3.4791740 -3.4734121 :EIG00006: -3.4723967 -2.0988348 -2.0987681 -2.0979164 -2.0978878 :EIG00011: -2.0977947 -2.0977947 -2.0977408 -2.0977408 -2.0965421 :EIG00016: -2.0965345 -2.0871782 -2.0825783 -1.3187297 -1.2843411 :EIG00021: -0.7668419 -0.7668419 -0.7626351 -0.7590996 -0.7590996 :EIG00026: -0.7488170 -0.4060310 -0.3169764 0.0157089 0.0183642 :EIG00031: 0.0183642 0.0392243 0.1087471 0.1087471 0.1355164 :EIG00036: 0.1761118 0.2072501 0.2072501 0.2522617 0.2773951 :EIG00041: 0.2773951 0.3556950 0.3925771 0.3947915 0.4221507 :EIG00046: 0.4221507 0.4386626 0.5191983 0.6254733 0.6254733 :EIG00051: 0.6770768 0.6781890 0.7129320 0.7231516 0.8581998 :EIG00056: 0.8864121 0.9141927 0.9265591 0.9314196 0.9534282 :EIG00061: 0.9534282 0.9553682 0.9752599 0.9752599 1.0668661 :EIG00066: 1.0668661 1.0899988 1.1743785 1.2648456 1.2648456 :EIG00071: 1.2707891 1.3248643 1.4000750 1.4472451 1.4522112 :EIG00076: 1.4522112 1.4640846 1.4640846 1.5428960 1.6150050 :EIG00081: 1.6231805 1.7366734 1.7366734 1.7552121 1.8074584 :EIG00086: 1.8136788 1.8136788 1.8223370 1.8752873 1.9959661 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200519 0.240750 2.00000000 :BAN00039: 39 0.215425 0.297398 2.00000000 :BAN00040: 40 0.234291 0.297398 2.00000000 :BAN00041: 41 0.266999 0.324266 2.00000000 :BAN00042: 42 0.298096 0.357371 2.00000000 :BAN00043: 43 0.304837 0.394790 2.00000000 :BAN00044: 44 0.304837 0.399425 2.00000000 :BAN00045: 45 0.357288 0.422329 1.93185377 :BAN00046: 46 0.358499 0.422329 1.90223629 :BAN00047: 47 0.378975 0.521236 0.08616308 :BAN00048: 48 0.378975 0.534051 0.07974685 :BAN00049: 49 0.464282 0.625473 0.00000000 :BAN00050: 50 0.464282 0.625473 0.00000000 :BAN00051: 51 0.662079 0.781333 0.00000000 :BAN00052: 52 0.678189 0.807575 0.00000000 :BAN00053: 53 0.712932 0.835187 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3038 1.2643 1.1730 2.4490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2146 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.651701 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5225 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.786451 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538004 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1672 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807312 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496633 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616357 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163450865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379156656 Ry :2S 001: 2S -59.303691918 Ry :2PP001: 2P* -51.005881739 Ry :2P 001: 2P -50.088460813 Ry :3S 001: 3S -5.972289177 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.272 0.000 0.000 -605.272 :1S 002: 1S -860.201294124 Ry :2S 002: 2S -108.334381372 Ry :2PP002: 2P* -96.690840390 Ry :2P 002: 2P -94.003568358 Ry :3S 002: 3S -13.091701881 Ry :3PP002: 3P* -9.180673035 Ry :3P 002: 3P -8.811633520 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.243 0.000 0.000 143.243 :1S 003: 1S -1169.979279685 Ry :2S 003: 2S -157.590086896 Ry :2PP003: 2P* -143.328324366 Ry :2P 003: 2P -138.300316815 Ry :3S 003: 3S -23.588783929 Ry :3PP003: 3P* -18.410005571 Ry :3P 003: 3P -17.639237442 Ry :3DD003: 3D* -8.552410552 Ry :3D 003: 3D -8.417914706 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733320394 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948585 0.000000 14883.123027 14889.071612 :RTO002: 2 38.931278 0.000000 34991.547159 35030.478437 :RTO003: 3 135.806967 0.000000 59854.015058 59989.822026 :RTO004: 4 23.398893 0.000000 439.210862 462.609754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378410 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1899101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176537 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379656 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002699 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000982 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0008593 for atom 1 spin 1) 0.0003147 :BIG check (qbig,qrms,qtot) 0.286D-03 0.321D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15027 DISTAN 0.0001571 :CHARG: CLM CHARGE TOTAL 5.64582 DISTAN 0.0002519 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0085 Expected 0.0965 Next 0.0498 All 1.0069 :INFO : Bounds 0.993D-01 0.200D+00 0.201D+01 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 4.509 RED 1.008 PRED 0.097 NEXT 0.050 :INFO : DMIXM and Projections 0.993D-01 0.498D-01 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.272D-03 ANGLE= 68.4 DEGREES :DIRB : |BROYD|= 0.638D-03 |PRATT|= 0.108D-02 ANGLE= 68.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176811 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379672 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.236 0.000 0.000 176.236 partial forces :FOR003: 3.ATOM 1.867 0.000 0.000 1.867 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.236 partial forces :FCA003: 3.ATOM 0.000 0.000 1.867 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.236000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.867000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE010: 10. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.70245 *10**21 V / m**2 V20 TOT/SRF= 0.60834 -0.03357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35123 0.00000 0.00000 -0.35123 0.00000 0.00000 0.00000 -0.35123 0.00000 0.00000 -0.35123 0.00000 0.00000 0.00000 0.70245 0.00000 0.00000 0.70245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79580 *10**21 V / m**2 V20 TOT/SRF= -2.42123 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39790 0.00000 0.00000 1.39790 0.00000 0.00000 0.00000 1.39790 0.00000 0.00000 1.39790 0.00000 0.00000 0.00000 -2.79580 0.00000 0.00000 -2.79580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.82508 *10**21 V / m**2 V20 TOT/SRF= -1.58057 -0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91254 0.00000 0.00000 0.91254 0.00000 0.00000 0.00000 0.91254 0.00000 0.00000 0.91254 0.00000 0.00000 0.00000 -1.82508 0.00000 0.00000 -1.82508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68030 *10**21 V / m**2 V20 TOT/SRF= 1.45519 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68030 0.00000 0.00000 1.68030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.503 0.000 0.000 781.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.237 0.000 0.000 -142.237 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024640E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024640E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429921E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429921E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637193E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171140E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171140E-01 :DEN : DENSITY INTEGRALS = -11403.535256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45196 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21516 -0.45196 -0.76320 v5,v5c,v5x -0.36597 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838850 -3.4838850 -3.4791763 -3.4791763 -3.4734003 :EIG00006: -3.4723848 -2.0988237 -2.0987570 -2.0979051 -2.0978766 :EIG00011: -2.0977810 -2.0977810 -2.0977271 -2.0977271 -2.0965276 :EIG00016: -2.0965201 -2.0871813 -2.0825815 -1.3187283 -1.2843397 :EIG00021: -0.7668452 -0.7668452 -0.7626366 -0.7591031 -0.7591031 :EIG00026: -0.7488183 -0.4060314 -0.3169768 0.0157100 0.0183663 :EIG00031: 0.0183663 0.0392251 0.1087487 0.1087487 0.1355189 :EIG00036: 0.1761104 0.2072507 0.2072507 0.2522584 0.2773946 :EIG00041: 0.2773946 0.3556990 0.3925810 0.3947876 0.4221524 :EIG00046: 0.4221524 0.4386585 0.5191980 0.6254733 0.6254733 :EIG00051: 0.6770744 0.6781872 0.7129270 0.7231476 0.8581984 :EIG00056: 0.8864106 0.9141936 0.9265560 0.9314186 0.9534266 :EIG00061: 0.9534266 0.9553708 0.9752566 0.9752566 1.0668639 :EIG00066: 1.0668639 1.0899958 1.1743794 1.2648456 1.2648456 :EIG00071: 1.2707909 1.3248624 1.4000720 1.4472410 1.4522090 :EIG00076: 1.4522090 1.4640845 1.4640845 1.5428951 1.6150028 :EIG00081: 1.6231818 1.7366699 1.7366699 1.7552148 1.8074572 :EIG00086: 1.8136782 1.8136782 1.8223356 1.8752838 1.9959665 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200517 0.240747 2.00000000 :BAN00039: 39 0.215425 0.297398 2.00000000 :BAN00040: 40 0.234292 0.297398 2.00000000 :BAN00041: 41 0.266998 0.324265 2.00000000 :BAN00042: 42 0.298096 0.357375 2.00000000 :BAN00043: 43 0.304840 0.394786 2.00000000 :BAN00044: 44 0.304840 0.399429 2.00000000 :BAN00045: 45 0.357292 0.422331 1.93184567 :BAN00046: 46 0.358502 0.422331 1.90223158 :BAN00047: 47 0.378979 0.521236 0.08616786 :BAN00048: 48 0.378979 0.534051 0.07975575 :BAN00049: 49 0.464282 0.625473 0.00000000 :BAN00050: 50 0.464282 0.625473 0.00000000 :BAN00051: 51 0.662074 0.781331 0.00000000 :BAN00052: 52 0.678187 0.807572 0.00000000 :BAN00053: 53 0.712927 0.835185 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90435 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3038 1.2644 1.1731 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2145 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.656146 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5225 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.785577 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538008 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1449 0.1672 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807474 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616504 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163182547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379145406 Ry :2S 001: 2S -59.303684340 Ry :2PP001: 2P* -51.005873527 Ry :2P 001: 2P -50.088452663 Ry :3S 001: 3S -5.972286486 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.304 0.000 0.000 -605.304 :1S 002: 1S -860.201260080 Ry :2S 002: 2S -108.334354043 Ry :2PP002: 2P* -96.690811836 Ry :2P 002: 2P -94.003539967 Ry :3S 002: 3S -13.091688322 Ry :3PP002: 3P* -9.180659523 Ry :3P 002: 3P -8.811620223 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.982 0.000 0.000 143.982 :1S 003: 1S -1169.979288569 Ry :2S 003: 2S -157.590094885 Ry :2PP003: 2P* -143.328332502 Ry :2P 003: 2P -138.300324926 Ry :3S 003: 3S -23.588790166 Ry :3PP003: 3P* -18.410011820 Ry :3P 003: 3P -17.639243636 Ry :3DD003: 3D* -8.552416793 Ry :3D 003: 3D -8.417920927 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733327018 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948578 0.000000 14883.123604 14889.072182 :RTO002: 2 38.931119 0.000000 34991.547235 35030.478354 :RTO003: 3 135.807052 0.000000 59854.015361 59989.822414 :RTO004: 4 23.398922 0.000000 439.210878 462.609800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848783 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538374 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173496 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378451 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379672 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000988 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000200 :DIS : CHARGE DISTANCE ( 0.0008293 for atom 1 spin 1) 0.0003113 :BIG check (qbig,qrms,qtot) 0.276D-03 0.313D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15013 DISTAN 0.0001497 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002423 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9574 Expected 0.0498 Next 0.0531 All 0.9614 :INFO : Bounds 0.103D+00 0.200D+00 0.188D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.478 RED 0.957 PRED 0.050 NEXT 0.053 :INFO : DMIXM and Projections 0.103D+00 0.531D-01 :DIRP : |BROYD|= 0.945D-04 |PRATT|= 0.268D-03 ANGLE= 68.4 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.108D-02 ANGLE= 63.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176807 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379676 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.199 0.000 0.000 176.199 partial forces :FOR003: 3.ATOM 1.745 0.000 0.000 1.745 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.199 partial forces :FCA003: 3.ATOM 0.000 0.000 1.745 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.199000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.745000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE011: 11. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.70120 *10**21 V / m**2 V20 TOT/SRF= 0.60726 -0.03357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35060 0.00000 0.00000 -0.35060 0.00000 0.00000 0.00000 -0.35060 0.00000 0.00000 -0.35060 0.00000 0.00000 0.00000 0.70120 0.00000 0.00000 0.70120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79709 *10**21 V / m**2 V20 TOT/SRF= -2.42235 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39854 0.00000 0.00000 1.39854 0.00000 0.00000 0.00000 1.39854 0.00000 0.00000 1.39854 0.00000 0.00000 0.00000 -2.79709 0.00000 0.00000 -2.79709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.82552 *10**21 V / m**2 V20 TOT/SRF= -1.58095 -0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91276 0.00000 0.00000 0.91276 0.00000 0.00000 0.00000 0.91276 0.00000 0.00000 0.91276 0.00000 0.00000 0.00000 -1.82552 0.00000 0.00000 -1.82552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68035 *10**21 V / m**2 V20 TOT/SRF= 1.45522 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68035 0.00000 0.00000 1.68035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.445 0.000 0.000 781.445 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.196 0.000 0.000 -142.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024914E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429669E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637201E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637201E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171147E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171147E-01 :DEN : DENSITY INTEGRALS = -11403.534765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45195 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21515 -0.45195 -0.76320 v5,v5c,v5x -0.36597 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838854 -3.4838854 -3.4791767 -3.4791767 -3.4733967 :EIG00006: -3.4723813 -2.0988265 -2.0987598 -2.0979078 -2.0978793 :EIG00011: -2.0977835 -2.0977835 -2.0977296 -2.0977296 -2.0965300 :EIG00016: -2.0965224 -2.0871835 -2.0825837 -1.3187310 -1.2843424 :EIG00021: -0.7668476 -0.7668476 -0.7626382 -0.7591055 -0.7591055 :EIG00026: -0.7488200 -0.4060302 -0.3169766 0.0157077 0.0183636 :EIG00031: 0.0183636 0.0392224 0.1087461 0.1087461 0.1355202 :EIG00036: 0.1761113 0.2072527 0.2072527 0.2522595 0.2773962 :EIG00041: 0.2773962 0.3557018 0.3925828 0.3947876 0.4221546 :EIG00046: 0.4221546 0.4386585 0.5191975 0.6254735 0.6254735 :EIG00051: 0.6770741 0.6781870 0.7129265 0.7231478 0.8581972 :EIG00056: 0.8864084 0.9141923 0.9265540 0.9314198 0.9534267 :EIG00061: 0.9534267 0.9553694 0.9752559 0.9752559 1.0668630 :EIG00066: 1.0668630 1.0899959 1.1743788 1.2648449 1.2648449 :EIG00071: 1.2707911 1.3248608 1.4000724 1.4472417 1.4522100 :EIG00076: 1.4522100 1.4640833 1.4640833 1.5428971 1.6150028 :EIG00081: 1.6231817 1.7366696 1.7366696 1.7552136 1.8074563 :EIG00086: 1.8136777 1.8136777 1.8223349 1.8752846 1.9959651 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200518 0.240748 2.00000000 :BAN00039: 39 0.215427 0.297401 2.00000000 :BAN00040: 40 0.234293 0.297401 2.00000000 :BAN00041: 41 0.267000 0.324266 2.00000000 :BAN00042: 42 0.298099 0.357378 2.00000000 :BAN00043: 43 0.304841 0.394786 2.00000000 :BAN00044: 44 0.304841 0.399430 2.00000000 :BAN00045: 45 0.357294 0.422333 1.93184224 :BAN00046: 46 0.358504 0.422333 1.90222849 :BAN00047: 47 0.378981 0.521237 0.08616899 :BAN00048: 48 0.378981 0.534051 0.07976029 :BAN00049: 49 0.464283 0.625474 0.00000000 :BAN00050: 50 0.464283 0.625474 0.00000000 :BAN00051: 51 0.662073 0.781331 0.00000000 :BAN00052: 52 0.678187 0.807572 0.00000000 :BAN00053: 53 0.712926 0.835185 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90436 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054711 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1901 0.0269 2.1228 4.3116 0.0000 1.3038 1.2644 1.1731 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2145 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.657419 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5225 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.785524 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538009 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1672 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807537 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616501 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163258847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379155159 Ry :2S 001: 2S -59.303690153 Ry :2PP001: 2P* -51.005879876 Ry :2P 001: 2P -50.088458964 Ry :3S 001: 3S -5.972285798 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.285 0.000 0.000 -605.285 :1S 002: 1S -860.201264170 Ry :2S 002: 2S -108.334357900 Ry :2PP002: 2P* -96.690815735 Ry :2P 002: 2P -94.003543860 Ry :3S 002: 3S -13.091691109 Ry :3PP002: 3P* -9.180662268 Ry :3P 002: 3P -8.811622934 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.956 0.000 0.000 143.956 :1S 003: 1S -1169.979291286 Ry :2S 003: 2S -157.590097528 Ry :2PP003: 2P* -143.328335153 Ry :2P 003: 2P -138.300327575 Ry :3S 003: 3S -23.588792739 Ry :3PP003: 3P* -18.410014391 Ry :3P 003: 3P -17.639246204 Ry :3DD003: 3D* -8.552419355 Ry :3D 003: 3D -8.417923489 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733328998 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948542 0.000000 14883.123936 14889.072479 :RTO002: 2 38.931145 0.000000 34991.547403 35030.478548 :RTO003: 3 135.807076 0.000000 59854.015419 59989.822494 :RTO004: 4 23.398920 0.000000 439.210878 462.609799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538245 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378468 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966359 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176807 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379676 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002938 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000983 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000208 :DIS : CHARGE DISTANCE ( 0.0008108 for atom 1 spin 1) 0.0003059 :BIG check (qbig,qrms,qtot) 0.270D-03 0.307D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15010 DISTAN 0.0001466 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002384 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.9813 Expected 0.0531 Next 0.0764 All 0.9834 :INFO : Bounds 0.105D+00 0.200D+00 0.131D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.449 RED 0.981 PRED 0.053 NEXT 0.076 :INFO : DMIXM and Projections 0.105D+00 0.764D-01 :DIRP : |BROYD|= 0.345D-03 |PRATT|= 0.265D-03 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.580D-03 |PRATT|= 0.108D-02 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898393 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176767 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379715 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966560 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.160 0.000 0.000 176.160 partial forces :FOR003: 3.ATOM 1.760 0.000 0.000 1.760 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.160 partial forces :FCA003: 3.ATOM 0.000 0.000 1.760 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.160000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.760000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE012: 12. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40756E+00 :EFG001: EFG = 0.69687 *10**21 V / m**2 V20 TOT/SRF= 0.60350 -0.03356 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34843 0.00000 0.00000 -0.34843 0.00000 0.00000 0.00000 -0.34843 0.00000 0.00000 -0.34843 0.00000 0.00000 0.00000 0.69687 0.00000 0.00000 0.69687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80144 *10**21 V / m**2 V20 TOT/SRF= -2.42612 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40072 0.00000 0.00000 1.40072 0.00000 0.00000 0.00000 1.40072 0.00000 0.00000 1.40072 0.00000 0.00000 0.00000 -2.80144 0.00000 0.00000 -2.80144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.82760 *10**21 V / m**2 V20 TOT/SRF= -1.58275 -0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91380 0.00000 0.00000 0.91380 0.00000 0.00000 0.00000 0.91380 0.00000 0.00000 0.91380 0.00000 0.00000 0.00000 -1.82760 0.00000 0.00000 -1.82760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54440E+00 :EFG004: EFG = 1.68051 *10**21 V / m**2 V20 TOT/SRF= 1.45537 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 1.68051 0.00000 0.00000 1.68051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.384 0.000 0.000 781.384 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.906 0.000 0.000 -141.906 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026173E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026173E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428899E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428899E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637230E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637230E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171177E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171177E-01 :DEN : DENSITY INTEGRALS = -11403.533346 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45194 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21514 -0.45194 -0.76319 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838889 -3.4838889 -3.4791802 -3.4791802 -3.4733906 :EIG00006: -3.4723751 -2.0988400 -2.0987734 -2.0979212 -2.0978927 :EIG00011: -2.0977954 -2.0977954 -2.0977415 -2.0977415 -2.0965414 :EIG00016: -2.0965339 -2.0871880 -2.0825882 -1.3187380 -1.2843496 :EIG00021: -0.7668532 -0.7668532 -0.7626407 -0.7591111 -0.7591111 :EIG00026: -0.7488226 -0.4060292 -0.3169787 0.0157011 0.0183567 :EIG00031: 0.0183567 0.0392152 0.1087391 0.1087391 0.1355223 :EIG00036: 0.1761122 0.2072552 0.2072552 0.2522601 0.2773977 :EIG00041: 0.2773977 0.3557062 0.3925847 0.3947853 0.4221581 :EIG00046: 0.4221581 0.4386557 0.5191953 0.6254716 0.6254716 :EIG00051: 0.6770719 0.6781850 0.7129241 0.7231472 0.8581940 :EIG00056: 0.8864025 0.9141881 0.9265486 0.9314214 0.9534268 :EIG00061: 0.9534268 0.9553651 0.9752541 0.9752541 1.0668600 :EIG00066: 1.0668600 1.0899948 1.1743768 1.2648420 1.2648420 :EIG00071: 1.2707908 1.3248565 1.4000717 1.4472423 1.4522118 :EIG00076: 1.4522118 1.4640789 1.4640789 1.5429013 1.6150016 :EIG00081: 1.6231806 1.7366681 1.7366681 1.7552103 1.8074526 :EIG00086: 1.8136749 1.8136749 1.8223319 1.8752853 1.9959602 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200520 0.240747 2.00000000 :BAN00039: 39 0.215429 0.297406 2.00000000 :BAN00040: 40 0.234294 0.297406 2.00000000 :BAN00041: 41 0.267000 0.324268 2.00000000 :BAN00042: 42 0.298102 0.357383 2.00000000 :BAN00043: 43 0.304840 0.394783 2.00000000 :BAN00044: 44 0.304840 0.399432 2.00000000 :BAN00045: 45 0.357297 0.422336 1.93183482 :BAN00046: 46 0.358506 0.422336 1.90222161 :BAN00047: 47 0.378985 0.521236 0.08617506 :BAN00048: 48 0.378985 0.534049 0.07976851 :BAN00049: 49 0.464283 0.625472 0.00000000 :BAN00050: 50 0.464283 0.625472 0.00000000 :BAN00051: 51 0.662069 0.781329 0.00000000 :BAN00052: 52 0.678185 0.807570 0.00000000 :BAN00053: 53 0.712924 0.835184 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90436 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1901 0.0269 2.1228 4.3116 0.0000 1.3038 1.2644 1.1731 2.4489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2146 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.660438 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3254 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.785179 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538012 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.807767 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616516 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163656729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379158322 Ry :2S 001: 2S -59.303697543 Ry :2PP001: 2P* -51.005886750 Ry :2P 001: 2P -50.088465885 Ry :3S 001: 3S -5.972286732 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.296 0.000 0.000 -605.296 :1S 002: 1S -860.201283750 Ry :2S 002: 2S -108.334376009 Ry :2PP002: 2P* -96.690834106 Ry :2P 002: 2P -94.003562196 Ry :3S 002: 3S -13.091704380 Ry :3PP002: 3P* -9.180675400 Ry :3P 002: 3P -8.811635930 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.733 0.000 0.000 143.733 :1S 003: 1S -1169.979296765 Ry :2S 003: 2S -157.590102802 Ry :2PP003: 2P* -143.328340452 Ry :2P 003: 2P -138.300332869 Ry :3S 003: 3S -23.588797812 Ry :3PP003: 3P* -18.410019465 Ry :3P 003: 3P -17.639251269 Ry :3DD003: 3D* -8.552424415 Ry :3D 003: 3D -8.417928545 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733332530 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948448 0.000000 14883.124305 14889.072753 :RTO002: 2 38.931276 0.000000 34991.547825 35030.479100 :RTO003: 3 135.807104 0.000000 59854.015536 59989.822641 :RTO004: 4 23.398910 0.000000 439.210875 462.609785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378494 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898393 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176767 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379715 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966560 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002808 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001006 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000268 :DIS : CHARGE DISTANCE ( 0.0007740 for atom 1 spin 1) 0.0002955 :BIG check (qbig,qrms,qtot) 0.258D-03 0.293D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14999 DISTAN 0.0001353 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002307 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.9460 Expected 0.0764 Next 0.1648 All 0.9654 :INFO : Bounds 0.109D+00 0.200D+00 0.607D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.430 RED 0.946 PRED 0.076 NEXT 0.165 :INFO : DMIXM and Projections 0.109D+00 0.165D+00 :DIRP : |BROYD|= 0.291D-03 |PRATT|= 0.252D-03 ANGLE= 80.5 DEGREES :DIRB : |BROYD|= 0.664D-03 |PRATT|= 0.108D-02 ANGLE= 66.8 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176750 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379675 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.088 0.000 0.000 176.088 partial forces :FOR003: 3.ATOM 1.827 0.000 0.000 1.827 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.088 partial forces :FCA003: 3.ATOM 0.000 0.000 1.827 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.088000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.827000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40758E+00 :EFG001: EFG = 0.69230 *10**21 V / m**2 V20 TOT/SRF= 0.59955 -0.03355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34615 0.00000 0.00000 -0.34615 0.00000 0.00000 0.00000 -0.34615 0.00000 0.00000 -0.34615 0.00000 0.00000 0.00000 0.69230 0.00000 0.00000 0.69230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80581 *10**21 V / m**2 V20 TOT/SRF= -2.42991 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40291 0.00000 0.00000 1.40291 0.00000 0.00000 0.00000 1.40291 0.00000 0.00000 1.40291 0.00000 0.00000 0.00000 -2.80581 0.00000 0.00000 -2.80581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.82855 *10**21 V / m**2 V20 TOT/SRF= -1.58357 -0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91428 0.00000 0.00000 0.91428 0.00000 0.00000 0.00000 0.91428 0.00000 0.00000 0.91428 0.00000 0.00000 0.00000 -1.82855 0.00000 0.00000 -1.82855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68062 *10**21 V / m**2 V20 TOT/SRF= 1.45546 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 1.68062 0.00000 0.00000 1.68062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.157 0.000 0.000 781.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.903 0.000 0.000 -141.903 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026520E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026520E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428200E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428200E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637293E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171192E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171192E-01 :DEN : DENSITY INTEGRALS = -11403.531661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45193 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21512 -0.45193 -0.76319 v5,v5c,v5x -0.36599 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838880 -3.4838880 -3.4791794 -3.4791794 -3.4733669 :EIG00006: -3.4723514 -2.0988471 -2.0987804 -2.0979280 -2.0978995 :EIG00011: -2.0978018 -2.0978018 -2.0977479 -2.0977479 -2.0965477 :EIG00016: -2.0965401 -2.0872001 -2.0826002 -1.3187484 -1.2843600 :EIG00021: -0.7668653 -0.7668653 -0.7626510 -0.7591232 -0.7591232 :EIG00026: -0.7488327 -0.4060217 -0.3169748 0.0156920 0.0183463 :EIG00031: 0.0183463 0.0392048 0.1087289 0.1087289 0.1355301 :EIG00036: 0.1761168 0.2072677 0.2072677 0.2522656 0.2774082 :EIG00041: 0.2774082 0.3557240 0.3925969 0.3947869 0.4221712 :EIG00046: 0.4221712 0.4386569 0.5191946 0.6254769 0.6254769 :EIG00051: 0.6770721 0.6781851 0.7129231 0.7231495 0.8581884 :EIG00056: 0.8863923 0.9141827 0.9265391 0.9314280 0.9534268 :EIG00061: 0.9534268 0.9553602 0.9752501 0.9752501 1.0668560 :EIG00066: 1.0668560 1.0899963 1.1743743 1.2648393 1.2648393 :EIG00071: 1.2707927 1.3248499 1.4000749 1.4472473 1.4522167 :EIG00076: 1.4522167 1.4640751 1.4640751 1.5429102 1.6150023 :EIG00081: 1.6231806 1.7366677 1.7366677 1.7552055 1.8074499 :EIG00086: 1.8136740 1.8136740 1.8223296 1.8752899 1.9959558 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200527 0.240752 2.00000000 :BAN00039: 39 0.215440 0.297417 2.00000000 :BAN00040: 40 0.234301 0.297417 2.00000000 :BAN00041: 41 0.267010 0.324277 2.00000000 :BAN00042: 42 0.298115 0.357400 2.00000000 :BAN00043: 43 0.304847 0.394785 2.00000000 :BAN00044: 44 0.304847 0.399443 2.00000000 :BAN00045: 45 0.357311 0.422350 1.93181799 :BAN00046: 46 0.358519 0.422350 1.90220810 :BAN00047: 47 0.379000 0.521241 0.08618538 :BAN00048: 48 0.379000 0.534050 0.07978853 :BAN00049: 49 0.464291 0.625477 0.00000000 :BAN00050: 50 0.464291 0.625477 0.00000000 :BAN00051: 51 0.662066 0.781330 0.00000000 :BAN00052: 52 0.678185 0.807569 0.00000000 :BAN00053: 53 0.712923 0.835183 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054614 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1901 0.0269 2.1228 4.3116 0.0000 1.3037 1.2645 1.1731 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2146 6.1158 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.667744 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818207 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3254 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.785282 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538023 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2657 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808003 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496640 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616489 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163780079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379193660 Ry :2S 001: 2S -59.303715598 Ry :2PP001: 2P* -51.005907206 Ry :2P 001: 2P -50.088486127 Ry :3S 001: 3S -5.972279103 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.200 0.000 0.000 -605.200 :1S 002: 1S -860.201300805 Ry :2S 002: 2S -108.334390459 Ry :2PP002: 2P* -96.690849022 Ry :2P 002: 2P -94.003577048 Ry :3S 002: 3S -13.091711885 Ry :3PP002: 3P* -9.180682754 Ry :3P 002: 3P -8.811643116 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.758 0.000 0.000 143.758 :1S 003: 1S -1169.979306518 Ry :2S 003: 2S -157.590113316 Ry :2PP003: 2P* -143.328350788 Ry :2P 003: 2P -138.300343234 Ry :3S 003: 3S -23.588810511 Ry :3PP003: 3P* -18.410032125 Ry :3P 003: 3P -17.639263966 Ry :3DD003: 3D* -8.552436963 Ry :3D 003: 3D -8.417941106 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733340753 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948310 0.000000 14883.125603 14889.073914 :RTO002: 2 38.931321 0.000000 34991.548551 35030.479872 :RTO003: 3 135.807257 0.000000 59854.015605 59989.822862 :RTO004: 4 23.398903 0.000000 439.210880 462.609783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1849599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173982 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378609 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176750 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379675 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006998 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002689 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000907 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0006998 for atom 1 spin 1) 0.0002734 :BIG check (qbig,qrms,qtot) 0.233D-03 0.267D-03 0.273D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14992 DISTAN 0.0001286 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002147 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 0.9402 Expected 0.1648 Next 0.1979 All 0.9316 :INFO : Bounds 0.117D+00 0.200D+00 0.505D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 4.409 RED 0.940 PRED 0.165 NEXT 0.198 :INFO : DMIXM and Projections 0.117D+00 0.198D+00 :DIRP : |BROYD|= 0.241D-03 |PRATT|= 0.256D-03 ANGLE= 69.2 DEGREES :DIRB : |BROYD|= 0.371D-03 |PRATT|= 0.108D-02 ANGLE= 82.7 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527900 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176778 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379715 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.957 0.000 0.000 175.957 partial forces :FOR003: 3.ATOM 1.855 0.000 0.000 1.855 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.957 partial forces :FCA003: 3.ATOM 0.000 0.000 1.855 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.957000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.855000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40758E+00 :EFG001: EFG = 0.68999 *10**21 V / m**2 V20 TOT/SRF= 0.59755 -0.03354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34499 0.00000 0.00000 -0.34499 0.00000 0.00000 0.00000 -0.34499 0.00000 0.00000 -0.34499 0.00000 0.00000 0.00000 0.68999 0.00000 0.00000 0.68999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80765 *10**21 V / m**2 V20 TOT/SRF= -2.43149 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40382 0.00000 0.00000 1.40382 0.00000 0.00000 0.00000 1.40382 0.00000 0.00000 1.40382 0.00000 0.00000 0.00000 -2.80765 0.00000 0.00000 -2.80765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.83020 *10**21 V / m**2 V20 TOT/SRF= -1.58500 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91510 0.00000 0.00000 0.91510 0.00000 0.00000 0.00000 0.91510 0.00000 0.00000 0.91510 0.00000 0.00000 0.00000 -1.83020 0.00000 0.00000 -1.83020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68070 *10**21 V / m**2 V20 TOT/SRF= 1.45553 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 1.68070 0.00000 0.00000 1.68070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.260 0.000 0.000 781.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.822 0.000 0.000 -141.822 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3427905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3427905E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637307E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637307E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171213E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171213E-01 :DEN : DENSITY INTEGRALS = -11403.531598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45193 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21511 -0.45193 -0.76318 v5,v5c,v5x -0.36599 0.32810 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838910 -3.4838910 -3.4791824 -3.4791824 -3.4733692 :EIG00006: -3.4723537 -2.0988515 -2.0987848 -2.0979324 -2.0979039 :EIG00011: -2.0978050 -2.0978050 -2.0977511 -2.0977511 -2.0965505 :EIG00016: -2.0965429 -2.0871993 -2.0825993 -1.3187487 -1.2843604 :EIG00021: -0.7668653 -0.7668653 -0.7626491 -0.7591232 -0.7591232 :EIG00026: -0.7488308 -0.4060242 -0.3169779 0.0156913 0.0183461 :EIG00031: 0.0183461 0.0392042 0.1087286 0.1087286 0.1355289 :EIG00036: 0.1761152 0.2072646 0.2072646 0.2522629 0.2774049 :EIG00041: 0.2774049 0.3557211 0.3925945 0.3947839 0.4221688 :EIG00046: 0.4221688 0.4386536 0.5191932 0.6254737 0.6254737 :EIG00051: 0.6770701 0.6781832 0.7129210 0.7231473 0.8581880 :EIG00056: 0.8863918 0.9141822 0.9265384 0.9314261 0.9534263 :EIG00061: 0.9534263 0.9553595 0.9752497 0.9752497 1.0668551 :EIG00066: 1.0668551 1.0899943 1.1743739 1.2648383 1.2648383 :EIG00071: 1.2707920 1.3248491 1.4000727 1.4472449 1.4522153 :EIG00076: 1.4522153 1.4640736 1.4640736 1.5429091 1.6150006 :EIG00081: 1.6231799 1.7366660 1.7366660 1.7552055 1.8074479 :EIG00086: 1.8136722 1.8136722 1.8223280 1.8752876 1.9959541 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200524 0.240749 2.00000000 :BAN00039: 39 0.215437 0.297416 2.00000000 :BAN00040: 40 0.234299 0.297416 2.00000000 :BAN00041: 41 0.267006 0.324274 2.00000000 :BAN00042: 42 0.298113 0.357398 2.00000000 :BAN00043: 43 0.304845 0.394782 2.00000000 :BAN00044: 44 0.304845 0.399441 2.00000000 :BAN00045: 45 0.357309 0.422347 1.93182053 :BAN00046: 46 0.358516 0.422347 1.90221131 :BAN00047: 47 0.378997 0.521239 0.08618852 :BAN00048: 48 0.378997 0.534049 0.07978992 :BAN00049: 49 0.464288 0.625474 0.00000000 :BAN00050: 50 0.464288 0.625474 0.00000000 :BAN00051: 51 0.662064 0.781328 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712921 0.835182 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1901 0.0269 2.1228 4.3116 0.0000 1.3037 1.2645 1.1731 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2146 6.1158 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.667918 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3254 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.784838 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2657 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808122 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496640 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616539 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163953705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379172372 Ry :2S 001: 2S -59.303708714 Ry :2PP001: 2P* -51.005898397 Ry :2P 001: 2P -50.088477491 Ry :3S 001: 3S -5.972281943 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.282 0.000 0.000 -605.282 :1S 002: 1S -860.201302946 Ry :2S 002: 2S -108.334393230 Ry :2PP002: 2P* -96.690851676 Ry :2P 002: 2P -94.003579718 Ry :3S 002: 3S -13.091715560 Ry :3PP002: 3P* -9.180686408 Ry :3P 002: 3P -8.811646772 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.689 0.000 0.000 143.689 :1S 003: 1S -1169.979307109 Ry :2S 003: 2S -157.590113527 Ry :2PP003: 2P* -143.328351071 Ry :2P 003: 2P -138.300343505 Ry :3S 003: 3S -23.588809907 Ry :3PP003: 3P* -18.410031534 Ry :3P 003: 3P -17.639263357 Ry :3DD003: 3D* -8.552436396 Ry :3D 003: 3D -8.417940532 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733340723 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948303 0.000000 14883.125217 14889.073520 :RTO002: 2 38.931358 0.000000 34991.548526 35030.479883 :RTO003: 3 135.807231 0.000000 59854.015653 59989.822885 :RTO004: 4 23.398902 0.000000 439.210877 462.609779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1849479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378592 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527900 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176778 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379715 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002701 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000957 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000345 :DIS : CHARGE DISTANCE ( 0.0007026 for atom 1 spin 1) 0.0002757 :BIG check (qbig,qrms,qtot) 0.234D-03 0.269D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14987 DISTAN 0.0001240 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002148 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.9828 Expected 0.1979 Next 0.2190 All 0.9985 :INFO : Bounds 0.117D+00 0.200D+00 0.457D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 4.399 RED 0.983 PRED 0.198 NEXT 0.219 :INFO : DMIXM and Projections 0.117D+00 0.219D+00 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.247D-03 ANGLE= 119.9 DEGREES :DIRB : |BROYD|= 0.431D-03 |PRATT|= 0.108D-02 ANGLE= 104.7 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176670 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379788 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966521 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.978 0.000 0.000 175.978 partial forces :FOR003: 3.ATOM 1.867 0.000 0.000 1.867 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.978 partial forces :FCA003: 3.ATOM 0.000 0.000 1.867 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.978000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.867000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40758E+00 :EFG001: EFG = 0.69166 *10**21 V / m**2 V20 TOT/SRF= 0.59899 -0.03352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34583 0.00000 0.00000 -0.34583 0.00000 0.00000 0.00000 -0.34583 0.00000 0.00000 -0.34583 0.00000 0.00000 0.00000 0.69166 0.00000 0.00000 0.69166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80791 *10**21 V / m**2 V20 TOT/SRF= -2.43172 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40396 0.00000 0.00000 1.40396 0.00000 0.00000 0.00000 1.40396 0.00000 0.00000 1.40396 0.00000 0.00000 0.00000 -2.80791 0.00000 0.00000 -2.80791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.82917 *10**21 V / m**2 V20 TOT/SRF= -1.58411 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91459 0.00000 0.00000 0.91459 0.00000 0.00000 0.00000 0.91459 0.00000 0.00000 0.91459 0.00000 0.00000 0.00000 -1.82917 0.00000 0.00000 -1.82917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68062 *10**21 V / m**2 V20 TOT/SRF= 1.45546 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 1.68062 0.00000 0.00000 1.68062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.033 0.000 0.000 781.033 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.761 0.000 0.000 -141.761 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3427561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3427561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637199E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171204E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171204E-01 :DEN : DENSITY INTEGRALS = -11403.531136 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45193 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21512 -0.45193 -0.76319 v5,v5c,v5x -0.36599 0.32810 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838934 -3.4838934 -3.4791848 -3.4791848 -3.4733830 :EIG00006: -3.4723675 -2.0988572 -2.0987905 -2.0979380 -2.0979095 :EIG00011: -2.0978100 -2.0978100 -2.0977561 -2.0977561 -2.0965553 :EIG00016: -2.0965477 -2.0871933 -2.0825934 -1.3187482 -1.2843601 :EIG00021: -0.7668599 -0.7668599 -0.7626434 -0.7591177 -0.7591177 :EIG00026: -0.7488254 -0.4060265 -0.3169815 0.0156920 0.0183468 :EIG00031: 0.0183468 0.0392049 0.1087290 0.1087290 0.1355264 :EIG00036: 0.1761156 0.2072593 0.2072593 0.2522635 0.2774007 :EIG00041: 0.2774007 0.3557121 0.3925870 0.3947838 0.4221636 :EIG00046: 0.4221636 0.4386535 0.5191928 0.6254683 0.6254683 :EIG00051: 0.6770693 0.6781838 0.7129203 0.7231480 0.8581907 :EIG00056: 0.8863950 0.9141820 0.9265416 0.9314258 0.9534281 :EIG00061: 0.9534281 0.9553604 0.9752525 0.9752525 1.0668561 :EIG00066: 1.0668561 1.0899937 1.1743755 1.2648391 1.2648391 :EIG00071: 1.2707905 1.3248514 1.4000711 1.4472433 1.4522162 :EIG00076: 1.4522162 1.4640733 1.4640733 1.5429105 1.6150007 :EIG00081: 1.6231812 1.7366671 1.7366671 1.7552066 1.8074501 :EIG00086: 1.8136720 1.8136720 1.8223284 1.8752882 1.9959548 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200523 0.240746 2.00000000 :BAN00039: 39 0.215432 0.297415 2.00000000 :BAN00040: 40 0.234297 0.297415 2.00000000 :BAN00041: 41 0.267003 0.324272 2.00000000 :BAN00042: 42 0.298109 0.357389 2.00000000 :BAN00043: 43 0.304840 0.394782 2.00000000 :BAN00044: 44 0.304840 0.399434 2.00000000 :BAN00045: 45 0.357302 0.422342 1.93182369 :BAN00046: 46 0.358510 0.422342 1.90221108 :BAN00047: 47 0.378990 0.521235 0.08618507 :BAN00048: 48 0.378990 0.534048 0.07978016 :BAN00049: 49 0.464284 0.625468 0.00000000 :BAN00050: 50 0.464284 0.625468 0.00000000 :BAN00051: 51 0.662064 0.781328 0.00000000 :BAN00052: 52 0.678184 0.807569 0.00000000 :BAN00053: 53 0.712920 0.835182 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90436 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1901 0.0269 2.1228 4.3116 0.0000 1.3037 1.2644 1.1731 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2146 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.664361 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3254 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.784680 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.807982 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616533 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164134842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379196054 Ry :2S 001: 2S -59.303723114 Ry :2PP001: 2P* -51.005913952 Ry :2P 001: 2P -50.088492943 Ry :3S 001: 3S -5.972288311 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.167 0.000 0.000 -605.167 :1S 002: 1S -860.201298357 Ry :2S 002: 2S -108.334392022 Ry :2PP002: 2P* -96.690849847 Ry :2P 002: 2P -94.003577971 Ry :3S 002: 3S -13.091720775 Ry :3PP002: 3P* -9.180691608 Ry :3P 002: 3P -8.811652056 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.658 0.000 0.000 143.658 :1S 003: 1S -1169.979309749 Ry :2S 003: 2S -157.590114219 Ry :2PP003: 2P* -143.328352154 Ry :2P 003: 2P -138.300344522 Ry :3S 003: 3S -23.588805899 Ry :3PP003: 3P* -18.410027590 Ry :3P 003: 3P -17.639259309 Ry :3DD003: 3D* -8.552432600 Ry :3D 003: 3D -8.417936700 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733340742 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948289 0.000000 14883.125878 14889.074167 :RTO002: 2 38.931484 0.000000 34991.548489 35030.479973 :RTO003: 3 135.807144 0.000000 59854.015985 59989.823129 :RTO004: 4 23.398908 0.000000 439.210881 462.609789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174072 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176670 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379788 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966521 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002549 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001069 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0007237 for atom 1 spin 1) 0.0002796 :BIG check (qbig,qrms,qtot) 0.241D-03 0.274D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14982 DISTAN 0.0001312 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002222 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 1.0462 Expected 0.2190 Next 0.2409 All 1.0359 :INFO : Bounds 0.113D+00 0.200D+00 0.415D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 4.382 RED 1.046 PRED 0.219 NEXT 0.241 :INFO : DMIXM and Projections 0.113D+00 0.241D+00 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.251D-03 ANGLE= 120.4 DEGREES :DIRB : |BROYD|= 0.550D-03 |PRATT|= 0.108D-02 ANGLE= 108.2 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379809 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.866 0.000 0.000 175.866 partial forces :FOR003: 3.ATOM 1.897 0.000 0.000 1.897 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.866 partial forces :FCA003: 3.ATOM 0.000 0.000 1.897 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.897000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40758E+00 :EFG001: EFG = 0.69082 *10**21 V / m**2 V20 TOT/SRF= 0.59827 -0.03350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34541 0.00000 0.00000 -0.34541 0.00000 0.00000 0.00000 -0.34541 0.00000 0.00000 -0.34541 0.00000 0.00000 0.00000 0.69082 0.00000 0.00000 0.69082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.81055 *10**21 V / m**2 V20 TOT/SRF= -2.43401 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40528 0.00000 0.00000 1.40528 0.00000 0.00000 0.00000 1.40528 0.00000 0.00000 1.40528 0.00000 0.00000 0.00000 -2.81055 0.00000 0.00000 -2.81055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.82863 *10**21 V / m**2 V20 TOT/SRF= -1.58364 -0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91431 0.00000 0.00000 0.91431 0.00000 0.00000 0.00000 0.91431 0.00000 0.00000 0.91431 0.00000 0.00000 0.00000 -1.82863 0.00000 0.00000 -1.82863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68058 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68058 0.00000 0.00000 1.68058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.993 0.000 0.000 780.993 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.889 0.000 0.000 -141.889 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3426995E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3426995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637130E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637130E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171206E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171206E-01 :DEN : DENSITY INTEGRALS = -11403.530570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45193 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21512 -0.45193 -0.76319 v5,v5c,v5x -0.36599 0.32810 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839010 -3.4839010 -3.4791925 -3.4791925 -3.4733908 :EIG00006: -3.4723753 -2.0988615 -2.0987948 -2.0979421 -2.0979136 :EIG00011: -2.0978133 -2.0978133 -2.0977594 -2.0977594 -2.0965583 :EIG00016: -2.0965507 -2.0871921 -2.0825921 -1.3187464 -1.2843583 :EIG00021: -0.7668588 -0.7668588 -0.7626421 -0.7591166 -0.7591166 :EIG00026: -0.7488240 -0.4060282 -0.3169836 0.0156936 0.0183486 :EIG00031: 0.0183486 0.0392068 0.1087308 0.1087308 0.1355249 :EIG00036: 0.1761135 0.2072551 0.2072551 0.2522585 0.2773973 :EIG00041: 0.2773973 0.3557054 0.3925818 0.3947773 0.4221590 :EIG00046: 0.4221590 0.4386472 0.5191921 0.6254643 0.6254643 :EIG00051: 0.6770678 0.6781837 0.7129191 0.7231451 0.8581912 :EIG00056: 0.8863960 0.9141822 0.9265424 0.9314248 0.9534281 :EIG00061: 0.9534281 0.9553608 0.9752528 0.9752528 1.0668561 :EIG00066: 1.0668561 1.0899928 1.1743758 1.2648394 1.2648394 :EIG00071: 1.2707898 1.3248520 1.4000689 1.4472419 1.4522159 :EIG00076: 1.4522159 1.4640731 1.4640731 1.5429104 1.6149999 :EIG00081: 1.6231819 1.7366669 1.7366669 1.7552069 1.8074511 :EIG00086: 1.8136716 1.8136716 1.8223281 1.8752881 1.9959549 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200521 0.240743 2.00000000 :BAN00039: 39 0.215428 0.297414 2.00000000 :BAN00040: 40 0.234293 0.297414 2.00000000 :BAN00041: 41 0.266999 0.324266 2.00000000 :BAN00042: 42 0.298105 0.357382 2.00000000 :BAN00043: 43 0.304837 0.394775 2.00000000 :BAN00044: 44 0.304837 0.399429 2.00000000 :BAN00045: 45 0.357296 0.422337 1.93182610 :BAN00046: 46 0.358504 0.422337 1.90221140 :BAN00047: 47 0.378984 0.521231 0.08618505 :BAN00048: 48 0.378984 0.534046 0.07977745 :BAN00049: 49 0.464278 0.625464 0.00000000 :BAN00050: 50 0.464278 0.625464 0.00000000 :BAN00051: 51 0.662063 0.781328 0.00000000 :BAN00052: 52 0.678184 0.807570 0.00000000 :BAN00053: 53 0.712919 0.835182 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90436 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054682 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3038 1.2644 1.1731 2.4488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2145 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.664277 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.784347 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538012 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.807901 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496640 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616568 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164357706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379208876 Ry :2S 001: 2S -59.303734048 Ry :2PP001: 2P* -51.005925092 Ry :2P 001: 2P -50.088504068 Ry :3S 001: 3S -5.972296272 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.161 0.000 0.000 -605.161 :1S 002: 1S -860.201300016 Ry :2S 002: 2S -108.334394616 Ry :2PP002: 2P* -96.690852272 Ry :2P 002: 2P -94.003580418 Ry :3S 002: 3S -13.091724527 Ry :3PP002: 3P* -9.180695318 Ry :3P 002: 3P -8.811655762 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.783 0.000 0.000 143.783 :1S 003: 1S -1169.979310322 Ry :2S 003: 2S -157.590114462 Ry :2PP003: 2P* -143.328352448 Ry :2P 003: 2P -138.300344806 Ry :3S 003: 3S -23.588805568 Ry :3PP003: 3P* -18.410027262 Ry :3P 003: 3P -17.639258963 Ry :3DD003: 3D* -8.552432267 Ry :3D 003: 3D -8.417936361 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733338577 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948282 0.000000 14883.126438 14889.074720 :RTO002: 2 38.931531 0.000000 34991.548746 35030.480277 :RTO003: 3 135.807131 0.000000 59854.016125 59989.823255 :RTO004: 4 23.398905 0.000000 439.210886 462.609791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537948 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378492 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966396 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379809 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002630 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000351 :DIS : CHARGE DISTANCE ( 0.0007557 for atom 1 spin 1) 0.0002915 :BIG check (qbig,qrms,qtot) 0.252D-03 0.286D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14972 DISTAN 0.0001391 :CHARG: CLM CHARGE TOTAL 5.64582 DISTAN 0.0002309 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.0499 Expected 0.2409 Next 0.3718 All 1.0400 :INFO : Bounds 0.109D+00 0.200D+00 0.269D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.238 RED 1.050 PRED 0.241 NEXT 0.372 :INFO : DMIXM and Projections 0.109D+00 0.372D+00 :DIRP : |BROYD|= 0.178D-02 |PRATT|= 0.248D-03 ANGLE= 52.6 DEGREES :DIRB : |BROYD|= 0.532D-02 |PRATT|= 0.108D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176929 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379391 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966564 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726200 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.832 0.000 0.000 175.832 partial forces :FOR003: 3.ATOM 1.894 0.000 0.000 1.894 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.832 partial forces :FCA003: 3.ATOM 0.000 0.000 1.894 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.832000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.894000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.66295 *10**21 V / m**2 V20 TOT/SRF= 0.57413 -0.03364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33147 0.00000 0.00000 -0.33147 0.00000 0.00000 0.00000 -0.33147 0.00000 0.00000 -0.33147 0.00000 0.00000 0.00000 0.66295 0.00000 0.00000 0.66295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.81613 *10**21 V / m**2 V20 TOT/SRF= -2.43884 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40806 0.00000 0.00000 1.40806 0.00000 0.00000 0.00000 1.40806 0.00000 0.00000 1.40806 0.00000 0.00000 0.00000 -2.81613 0.00000 0.00000 -2.81613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.84083 *10**21 V / m**2 V20 TOT/SRF= -1.59420 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92041 0.00000 0.00000 0.92041 0.00000 0.00000 0.00000 0.92041 0.00000 0.00000 0.92041 0.00000 0.00000 0.00000 -1.84083 0.00000 0.00000 -1.84083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68158 *10**21 V / m**2 V20 TOT/SRF= 1.45629 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84079 0.00000 0.00000 -0.84079 0.00000 0.00000 0.00000 -0.84079 0.00000 0.00000 -0.84079 0.00000 0.00000 0.00000 1.68158 0.00000 0.00000 1.68158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.176 0.000 0.000 780.176 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.876 0.000 0.000 -141.876 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3426551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3426551E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638150E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171315E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171315E-01 :DEN : DENSITY INTEGRALS = -11403.526224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45186 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21500 -0.45186 -0.76314 v5,v5c,v5x -0.36606 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59166 v5,v5c,v5x 0.19303 0.78469 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838450 -3.4838450 -3.4791377 -3.4791377 -3.4731791 :EIG00006: -3.4721637 -2.0988445 -2.0987778 -2.0979257 -2.0978971 :EIG00011: -2.0977999 -2.0977999 -2.0977460 -2.0977460 -2.0965460 :EIG00016: -2.0965385 -2.0872702 -2.0826701 -1.3188146 -1.2844266 :EIG00021: -0.7669354 -0.7669354 -0.7627113 -0.7591936 -0.7591936 :EIG00026: -0.7488923 -0.4059771 -0.3169462 0.0156340 0.0182814 :EIG00031: 0.0182814 0.0391383 0.1086641 0.1086641 0.1355801 :EIG00036: 0.1761459 0.2073600 0.2073600 0.2523183 0.2774814 :EIG00041: 0.2774814 0.3558680 0.3927004 0.3948237 0.4222699 :EIG00046: 0.4222699 0.4386945 0.5191920 0.6255275 0.6255275 :EIG00051: 0.6770814 0.6781816 0.7129228 0.7231687 0.8581544 :EIG00056: 0.8863338 0.9141555 0.9264832 0.9314678 0.9534243 :EIG00061: 0.9534243 0.9553343 0.9752243 0.9752243 1.0668332 :EIG00066: 1.0668332 1.0900102 1.1743586 1.2648222 1.2648222 :EIG00071: 1.2708073 1.3248089 1.4001001 1.4472762 1.4522386 :EIG00076: 1.4522386 1.4640551 1.4640551 1.5429515 1.6150110 :EIG00081: 1.6231759 1.7366619 1.7366619 1.7551828 1.8074256 :EIG00086: 1.8136691 1.8136691 1.8223208 1.8753100 1.9959298 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200572 0.240792 2.00000000 :BAN00039: 39 0.215521 0.297480 2.00000000 :BAN00040: 40 0.234355 0.297480 2.00000000 :BAN00041: 41 0.267075 0.324354 2.00000000 :BAN00042: 42 0.298210 0.357546 2.00000000 :BAN00043: 43 0.304901 0.394822 2.00000000 :BAN00044: 44 0.304901 0.399541 2.00000000 :BAN00045: 45 0.357427 0.422448 1.93170081 :BAN00046: 46 0.358624 0.422448 1.90212628 :BAN00047: 47 0.379127 0.521288 0.08624543 :BAN00048: 48 0.379127 0.534064 0.07992747 :BAN00049: 49 0.464367 0.625528 0.00000000 :BAN00050: 50 0.464367 0.625528 0.00000000 :BAN00051: 51 0.662050 0.781333 0.00000000 :BAN00052: 52 0.678182 0.807560 0.00000000 :BAN00053: 53 0.712923 0.835188 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3033 1.2648 1.1734 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2146 6.1153 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.713985 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5469 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.786953 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538104 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810132 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616283 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162821549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6453606615 = 26.2398103452 sum_i Sigma_oo(i)*n(i)/2= 82.3325351736 *n/2= 82.335968648 :EORB -0.689506716844 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379381680 Ry :2S 001: 2S -59.303783999 Ry :2PP001: 2P* -51.005992156 Ry :2P 001: 2P -50.088569590 Ry :3S 001: 3S -5.972189353 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.738 0.000 0.000 -604.738 :1S 002: 1S -860.201325655 Ry :2S 002: 2S -108.334408217 Ry :2PP002: 2P* -96.690867989 Ry :2P 002: 2P -94.003595852 Ry :3S 002: 3S -13.091712358 Ry :3PP002: 3P* -9.180682791 Ry :3P 002: 3P -8.811642724 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.778 0.000 0.000 143.778 :1S 003: 1S -1169.979368633 Ry :2S 003: 2S -157.590178418 Ry :2PP003: 2P* -143.328415249 Ry :2P 003: 2P -138.300407801 Ry :3S 003: 3S -23.588883281 Ry :3PP003: 3P* -18.410104768 Ry :3P 003: 3P -17.639336754 Ry :3DD003: 3D* -8.552509248 Ry :3D 003: 3D -8.418013439 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410591 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947592 0.000000 14883.130397 14889.077989 :RTO002: 2 38.931178 0.000000 34991.550262 35030.481440 :RTO003: 3 135.808172 0.000000 59854.015700 59989.823872 :RTO004: 4 23.398962 0.000000 439.210885 462.609847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379411 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176929 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379391 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966564 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001803 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000433 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000428 :DIS : CHARGE DISTANCE ( 0.0006026 for atom 1 spin 1) 0.0002173 :BIG check (qbig,qrms,qtot) 0.201D-03 0.223D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15018 DISTAN 0.0000887 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0001615 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.6692 Expected 0.3718 Next 0.5903 All 0.6965 :INFO : Bounds 0.156D+00 0.200D+00 0.169D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 4.267 RED 0.669 PRED 0.372 NEXT 0.590 :INFO : DMIXM and Projections 0.156D+00 0.590D+00 :DIRP : |BROYD|= 0.665D-03 |PRATT|= 0.228D-03 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.209D-02 |PRATT|= 0.108D-02 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177000 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379208 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.438 0.000 0.000 175.438 partial forces :FOR003: 3.ATOM 1.902 0.000 0.000 1.902 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.438 partial forces :FCA003: 3.ATOM 0.000 0.000 1.902 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.902000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.66524 *10**21 V / m**2 V20 TOT/SRF= 0.57611 -0.03370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33262 0.00000 0.00000 -0.33262 0.00000 0.00000 0.00000 -0.33262 0.00000 0.00000 -0.33262 0.00000 0.00000 0.00000 0.66524 0.00000 0.00000 0.66524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.81011 *10**21 V / m**2 V20 TOT/SRF= -2.43363 -0.02314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40506 0.00000 0.00000 1.40506 0.00000 0.00000 0.00000 1.40506 0.00000 0.00000 1.40506 0.00000 0.00000 0.00000 -2.81011 0.00000 0.00000 -2.81011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.84008 *10**21 V / m**2 V20 TOT/SRF= -1.59356 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92004 0.00000 0.00000 0.92004 0.00000 0.00000 0.00000 0.92004 0.00000 0.00000 0.92004 0.00000 0.00000 0.00000 -1.84008 0.00000 0.00000 -1.84008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68131 *10**21 V / m**2 V20 TOT/SRF= 1.45606 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84065 0.00000 0.00000 -0.84065 0.00000 0.00000 0.00000 -0.84065 0.00000 0.00000 -0.84065 0.00000 0.00000 0.00000 1.68131 0.00000 0.00000 1.68131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.077 0.000 0.000 781.077 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.437 0.000 0.000 -142.437 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428415E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428415E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638336E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638336E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171274E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171274E-01 :DEN : DENSITY INTEGRALS = -11403.531313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45188 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21502 -0.45188 -0.76314 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59166 v5,v5c,v5x 0.19303 0.78469 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838228 -3.4838228 -3.4791151 -3.4791151 -3.4731439 :EIG00006: -3.4721285 -2.0988217 -2.0987550 -2.0979035 -2.0978750 :EIG00011: -2.0977794 -2.0977794 -2.0977255 -2.0977255 -2.0965262 :EIG00016: -2.0965186 -2.0872713 -2.0826715 -1.3188001 -1.2844114 :EIG00021: -0.7669346 -0.7669346 -0.7627143 -0.7591931 -0.7591931 :EIG00026: -0.7488949 -0.4059802 -0.3169421 0.0156462 0.0182955 :EIG00031: 0.0182955 0.0391519 0.1086788 0.1086788 0.1355814 :EIG00036: 0.1761447 0.2073685 0.2073685 0.2523208 0.2774859 :EIG00041: 0.2774859 0.3558872 0.3927189 0.3948355 0.4222800 :EIG00046: 0.4222800 0.4387070 0.5191966 0.6255427 0.6255427 :EIG00051: 0.6770872 0.6781818 0.7129253 0.7231708 0.8581561 :EIG00056: 0.8863381 0.9141628 0.9264859 0.9314649 0.9534196 :EIG00061: 0.9534196 0.9553419 0.9752219 0.9752219 1.0668358 :EIG00066: 1.0668358 1.0900113 1.1743603 1.2648247 1.2648247 :EIG00071: 1.2708095 1.3248130 1.4001031 1.4472739 1.4522345 :EIG00076: 1.4522345 1.4640627 1.4640627 1.5429407 1.6150108 :EIG00081: 1.6231754 1.7366618 1.7366618 1.7551888 1.8074269 :EIG00086: 1.8136728 1.8136728 1.8223239 1.8753066 1.9959381 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200570 0.240795 2.00000000 :BAN00039: 39 0.215528 0.297474 2.00000000 :BAN00040: 40 0.234360 0.297474 2.00000000 :BAN00041: 41 0.267080 0.324363 2.00000000 :BAN00042: 42 0.298217 0.357565 2.00000000 :BAN00043: 43 0.304913 0.394834 2.00000000 :BAN00044: 44 0.304913 0.399558 2.00000000 :BAN00045: 45 0.357445 0.422458 1.93169542 :BAN00046: 46 0.358641 0.422458 1.90213153 :BAN00047: 47 0.379146 0.521300 0.08624441 :BAN00048: 48 0.379146 0.534071 0.07994143 :BAN00049: 49 0.464383 0.625543 0.00000000 :BAN00050: 50 0.464383 0.625543 0.00000000 :BAN00051: 51 0.662053 0.781335 0.00000000 :BAN00052: 52 0.678182 0.807558 0.00000000 :BAN00053: 53 0.712925 0.835189 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1901 0.0269 2.1228 4.3116 0.0000 1.3046 1.2699 1.1732 2.4424 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.886006 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2170 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.737631 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805355 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496640 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617708 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160657335 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379202381 Ry :2S 001: 2S -59.303672009 Ry :2PP001: 2P* -51.005871311 Ry :2P 001: 2P -50.088449532 Ry :3S 001: 3S -5.972160271 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.159 0.000 0.000 -605.159 :1S 002: 1S -860.201311437 Ry :2S 002: 2S -108.334388855 Ry :2PP002: 2P* -96.690849502 Ry :2P 002: 2P -94.003577253 Ry :3S 002: 3S -13.091689767 Ry :3PP002: 3P* -9.180660515 Ry :3P 002: 3P -8.811620554 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.144 0.000 0.000 144.144 :1S 003: 1S -1169.979349977 Ry :2S 003: 2S -157.590163948 Ry :2PP003: 2P* -143.328399992 Ry :2P 003: 2P -138.300392679 Ry :3S 003: 3S -23.588878074 Ry :3PP003: 3P* -18.410099448 Ry :3P 003: 3P -17.639331658 Ry :3DD003: 3D* -8.552503720 Ry :3D 003: 3D -8.418007989 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733404206 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948374 0.000000 14883.126337 14889.074711 :RTO002: 2 38.929940 0.000000 34991.549250 35030.479189 :RTO003: 3 135.808184 0.000000 59854.014632 59989.822816 :RTO004: 4 23.398925 0.000000 439.210883 462.609809 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174073 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379735 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177000 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379208 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002966 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000589 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000368 :DIS : CHARGE DISTANCE ( 0.0009776 for atom 1 spin 1) 0.0003425 :BIG check (qbig,qrms,qtot) 0.326D-03 0.362D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15047 DISTAN 0.0001808 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004585 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 2.4714 Expected 0.5903 Next 0.1905 All 2.8064 :INFO : Bounds 0.780D-01 0.200D+00 0.525D+00 0.780D-01 :DIRM : MEMORY 8/8 RESCALE 4.361 RED 2.471 PRED 0.590 NEXT 0.191 :INFO : DMIXM and Projections 0.780D-01 0.191D+00 :DIRP : |BROYD|= 0.873D-03 |PRATT|= 0.238D-03 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.152D-02 ANGLE= 47.2 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379123 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.918 0.000 0.000 175.918 partial forces :FOR003: 3.ATOM 1.707 0.000 0.000 1.707 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.918 partial forces :FCA003: 3.ATOM 0.000 0.000 1.707 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.918000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.707000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.67765 *10**21 V / m**2 V20 TOT/SRF= 0.58686 -0.03375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33883 0.00000 0.00000 -0.33883 0.00000 0.00000 0.00000 -0.33883 0.00000 0.00000 -0.33883 0.00000 0.00000 0.00000 0.67765 0.00000 0.00000 0.67765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.79563 *10**21 V / m**2 V20 TOT/SRF= -2.42108 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39781 0.00000 0.00000 1.39781 0.00000 0.00000 0.00000 1.39781 0.00000 0.00000 1.39781 0.00000 0.00000 0.00000 -2.79563 0.00000 0.00000 -2.79563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83791 *10**21 V / m**2 V20 TOT/SRF= -1.59168 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91896 0.00000 0.00000 0.91896 0.00000 0.00000 0.00000 0.91896 0.00000 0.00000 0.91896 0.00000 0.00000 0.00000 -1.83791 0.00000 0.00000 -1.83791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68127 *10**21 V / m**2 V20 TOT/SRF= 1.45602 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84064 0.00000 0.00000 -0.84064 0.00000 0.00000 0.00000 -0.84064 0.00000 0.00000 -0.84064 0.00000 0.00000 0.00000 1.68127 0.00000 0.00000 1.68127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.214 0.000 0.000 781.214 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.988 0.000 0.000 -141.988 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431238E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431238E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638424E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638424E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171226E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171226E-01 :DEN : DENSITY INTEGRALS = -11403.534714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45188 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21503 -0.45188 -0.76315 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78469 -0.59165 v5,v5c,v5x 0.19304 0.78469 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837875 -3.4837875 -3.4790797 -3.4790797 -3.4731444 :EIG00006: -3.4721290 -2.0987985 -2.0987319 -2.0978810 -2.0978525 :EIG00011: -2.0977617 -2.0977617 -2.0977078 -2.0977078 -2.0965101 :EIG00016: -2.0965026 -2.0872664 -2.0826666 -1.3187971 -1.2844083 :EIG00021: -0.7669282 -0.7669282 -0.7627131 -0.7591866 -0.7591866 :EIG00026: -0.7488937 -0.4059765 -0.3169332 0.0156499 0.0182981 :EIG00031: 0.0182981 0.0391556 0.1086817 0.1086817 0.1355814 :EIG00036: 0.1761544 0.2073753 0.2073753 0.2523426 0.2774930 :EIG00041: 0.2774930 0.3558925 0.3927248 0.3948673 0.4222865 :EIG00046: 0.4222865 0.4387396 0.5192026 0.6255557 0.6255557 :EIG00051: 0.6770937 0.6781851 0.7129325 0.7231854 0.8581596 :EIG00056: 0.8863442 0.9141673 0.9264926 0.9314646 0.9534214 :EIG00061: 0.9534214 0.9553442 0.9752252 0.9752252 1.0668413 :EIG00066: 1.0668413 1.0900149 1.1743624 1.2648282 1.2648282 :EIG00071: 1.2708113 1.3248181 1.4001125 1.4472782 1.4522340 :EIG00076: 1.4522340 1.4640687 1.4640687 1.5429360 1.6150153 :EIG00081: 1.6231737 1.7366655 1.7366655 1.7551918 1.8074291 :EIG00086: 1.8136780 1.8136780 1.8223283 1.8753059 1.9959436 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200578 0.240806 2.00000000 :BAN00039: 39 0.215537 0.297471 2.00000000 :BAN00040: 40 0.234369 0.297471 2.00000000 :BAN00041: 41 0.267090 0.324380 2.00000000 :BAN00042: 42 0.298225 0.357570 2.00000000 :BAN00043: 43 0.304920 0.394865 2.00000000 :BAN00044: 44 0.304920 0.399564 2.00000000 :BAN00045: 45 0.357453 0.422465 1.93170490 :BAN00046: 46 0.358650 0.422465 1.90214208 :BAN00047: 47 0.379155 0.521311 0.08622975 :BAN00048: 48 0.379155 0.534081 0.07992328 :BAN00049: 49 0.464403 0.625556 0.00000000 :BAN00050: 50 0.464403 0.625556 0.00000000 :BAN00051: 51 0.662061 0.781341 0.00000000 :BAN00052: 52 0.678185 0.807562 0.00000000 :BAN00053: 53 0.712933 0.835195 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1900 0.0270 2.1228 4.3116 0.0000 1.3047 1.2698 1.1731 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1158 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.874988 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818209 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2170 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.739439 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805174 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496642 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617505 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159603283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379145175 Ry :2S 001: 2S -59.303620244 Ry :2PP001: 2P* -51.005818780 Ry :2P 001: 2P -50.088397065 Ry :3S 001: 3S -5.972135060 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.124 0.000 0.000 -605.124 :1S 002: 1S -860.201300591 Ry :2S 002: 2S -108.334374083 Ry :2PP002: 2P* -96.690835492 Ry :2P 002: 2P -94.003563145 Ry :3S 002: 3S -13.091669337 Ry :3PP002: 3P* -9.180640315 Ry :3P 002: 3P -8.811600382 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.702 0.000 0.000 143.702 :1S 003: 1S -1169.979336375 Ry :2S 003: 2S -157.590151916 Ry :2PP003: 2P* -143.328387707 Ry :2P 003: 2P -138.300380439 Ry :3S 003: 3S -23.588868936 Ry :3PP003: 3P* -18.410090288 Ry :3P 003: 3P -17.639322585 Ry :3DD003: 3D* -8.552494566 Ry :3D 003: 3D -8.417998864 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733399901 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948533 0.000000 14883.123861 14889.072395 :RTO002: 2 38.929689 0.000000 34991.548111 35030.477801 :RTO003: 3 135.808142 0.000000 59854.014001 59989.822143 :RTO004: 4 23.398925 0.000000 439.210862 462.609787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379758 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379123 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002884 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000638 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0007992 for atom 1 spin 1) 0.0002964 :BIG check (qbig,qrms,qtot) 0.266D-03 0.301D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15084 DISTAN 0.0001667 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004074 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9053 Expected 0.1905 Next 0.1986 All 0.8894 :INFO : Bounds 0.876D-01 0.200D+00 0.504D+00 0.876D-01 :DIRM : MEMORY 8/8 RESCALE 4.453 RED 0.905 PRED 0.191 NEXT 0.199 :INFO : DMIXM and Projections 0.876D-01 0.199D+00 :DIRP : |BROYD|= 0.461D-03 |PRATT|= 0.251D-03 ANGLE= 57.0 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.152D-02 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893751 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530419 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176758 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379237 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728608 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.090 0.000 0.000 176.090 partial forces :FOR003: 3.ATOM 1.714 0.000 0.000 1.714 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.090 partial forces :FCA003: 3.ATOM 0.000 0.000 1.714 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.714000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.68752 *10**21 V / m**2 V20 TOT/SRF= 0.59541 -0.03373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34376 0.00000 0.00000 -0.34376 0.00000 0.00000 0.00000 -0.34376 0.00000 0.00000 -0.34376 0.00000 0.00000 0.00000 0.68752 0.00000 0.00000 0.68752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.78794 *10**21 V / m**2 V20 TOT/SRF= -2.41443 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39397 0.00000 0.00000 1.39397 0.00000 0.00000 0.00000 1.39397 0.00000 0.00000 1.39397 0.00000 0.00000 0.00000 -2.78794 0.00000 0.00000 -2.78794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83811 *10**21 V / m**2 V20 TOT/SRF= -1.59185 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91905 0.00000 0.00000 0.91905 0.00000 0.00000 0.00000 0.91905 0.00000 0.00000 0.91905 0.00000 0.00000 0.00000 -1.83811 0.00000 0.00000 -1.83811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68148 *10**21 V / m**2 V20 TOT/SRF= 1.45621 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84074 0.00000 0.00000 -0.84074 0.00000 0.00000 0.00000 -0.84074 0.00000 0.00000 -0.84074 0.00000 0.00000 0.00000 1.68148 0.00000 0.00000 1.68148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.770 0.000 0.000 780.770 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.747 0.000 0.000 -140.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432486E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638398E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638398E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171217E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171217E-01 :DEN : DENSITY INTEGRALS = -11403.534831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45184 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21499 -0.45184 -0.76315 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78469 -0.59165 v5,v5c,v5x 0.19304 0.78469 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837504 -3.4837504 -3.4790425 -3.4790425 -3.4731572 :EIG00006: -3.4721417 -2.0988110 -2.0987444 -2.0978938 -2.0978653 :EIG00011: -2.0977761 -2.0977761 -2.0977223 -2.0977223 -2.0965252 :EIG00016: -2.0965176 -2.0872623 -2.0826622 -1.3188097 -1.2844216 :EIG00021: -0.7669257 -0.7669257 -0.7627090 -0.7591836 -0.7591836 :EIG00026: -0.7488901 -0.4059715 -0.3169321 0.0156398 0.0182853 :EIG00031: 0.0182853 0.0391436 0.1086688 0.1086688 0.1355832 :EIG00036: 0.1761736 0.2073814 0.2073814 0.2523779 0.2774994 :EIG00041: 0.2774994 0.3558932 0.3927232 0.3949079 0.4222951 :EIG00046: 0.4222951 0.4387797 0.5192048 0.6255583 0.6255583 :EIG00051: 0.6770946 0.6781861 0.7129336 0.7232066 0.8581606 :EIG00056: 0.8863422 0.9141622 0.9264928 0.9314681 0.9534276 :EIG00061: 0.9534276 0.9553380 0.9752298 0.9752298 1.0668428 :EIG00066: 1.0668428 1.0900149 1.1743637 1.2648276 1.2648276 :EIG00071: 1.2708107 1.3248178 1.4001213 1.4472825 1.4522402 :EIG00076: 1.4522402 1.4640653 1.4640653 1.5429448 1.6150183 :EIG00081: 1.6231720 1.7366685 1.7366685 1.7551897 1.8074273 :EIG00086: 1.8136780 1.8136780 1.8223263 1.8753074 1.9959404 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200591 0.240816 2.00000000 :BAN00039: 39 0.215545 0.297481 2.00000000 :BAN00040: 40 0.234379 0.297481 2.00000000 :BAN00041: 41 0.267100 0.324405 2.00000000 :BAN00042: 42 0.298241 0.357571 2.00000000 :BAN00043: 43 0.304921 0.394906 2.00000000 :BAN00044: 44 0.304921 0.399562 2.00000000 :BAN00045: 45 0.357457 0.422473 1.93171514 :BAN00046: 46 0.358655 0.422473 1.90215133 :BAN00047: 47 0.379163 0.521318 0.08622769 :BAN00048: 48 0.379163 0.534088 0.07990584 :BAN00049: 49 0.464425 0.625558 0.00000000 :BAN00050: 50 0.464425 0.625558 0.00000000 :BAN00051: 51 0.662062 0.781345 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712934 0.835200 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1899 0.0270 2.1228 4.3116 0.0000 1.3048 1.2696 1.1730 2.4426 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1157 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.859785 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818260 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2170 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740664 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805271 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496648 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617270 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159476146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379121568 Ry :2S 001: 2S -59.303595802 Ry :2PP001: 2P* -51.005794340 Ry :2P 001: 2P -50.088372623 Ry :3S 001: 3S -5.972114130 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.868 0.000 0.000 -604.868 :1S 002: 1S -860.201327010 Ry :2S 002: 2S -108.334397596 Ry :2PP002: 2P* -96.690859586 Ry :2P 002: 2P -94.003587162 Ry :3S 002: 3S -13.091683951 Ry :3PP002: 3P* -9.180654839 Ry :3P 002: 3P -8.811614734 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.667 0.000 0.000 142.667 :1S 003: 1S -1169.979337419 Ry :2S 003: 2S -157.590151296 Ry :2PP003: 2P* -143.328387448 Ry :2P 003: 2P -138.300380121 Ry :3S 003: 3S -23.588864032 Ry :3PP003: 3P* -18.410085457 Ry :3P 003: 3P -17.639317674 Ry :3DD003: 3D* -8.552489927 Ry :3D 003: 3D -8.417994198 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733402721 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948473 0.000000 14883.122960 14889.071432 :RTO002: 2 38.929880 0.000000 34991.547765 35030.477646 :RTO003: 3 135.808030 0.000000 59854.014073 59989.822103 :RTO004: 4 23.398905 0.000000 439.210837 462.609742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174508 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893751 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530419 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176758 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379237 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000506 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000456 :DIS : CHARGE DISTANCE ( 0.0007105 for atom 1 spin 1) 0.0002586 :BIG check (qbig,qrms,qtot) 0.237D-03 0.265D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15093 DISTAN 0.0001486 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0003615 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.8895 Expected 0.1986 Next 0.2248 All 0.8875 :INFO : Bounds 0.988D-01 0.200D+00 0.445D+00 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 4.548 RED 0.890 PRED 0.199 NEXT 0.225 :INFO : DMIXM and Projections 0.988D-01 0.225D+00 :DIRP : |BROYD|= 0.534D-04 |PRATT|= 0.258D-03 ANGLE= 70.6 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.152D-02 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893745 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176748 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379236 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728586 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.902 0.000 0.000 175.902 partial forces :FOR003: 3.ATOM 1.920 0.000 0.000 1.920 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.902 partial forces :FCA003: 3.ATOM 0.000 0.000 1.920 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.902000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.920000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.68795 *10**21 V / m**2 V20 TOT/SRF= 0.59578 -0.03373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34397 0.00000 0.00000 -0.34397 0.00000 0.00000 0.00000 -0.34397 0.00000 0.00000 -0.34397 0.00000 0.00000 0.00000 0.68795 0.00000 0.00000 0.68795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.78750 *10**21 V / m**2 V20 TOT/SRF= -2.41405 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39375 0.00000 0.00000 1.39375 0.00000 0.00000 0.00000 1.39375 0.00000 0.00000 1.39375 0.00000 0.00000 0.00000 -2.78750 0.00000 0.00000 -2.78750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83779 *10**21 V / m**2 V20 TOT/SRF= -1.59158 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91890 0.00000 0.00000 0.91890 0.00000 0.00000 0.00000 0.91890 0.00000 0.00000 0.91890 0.00000 0.00000 0.00000 -1.83779 0.00000 0.00000 -1.83779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68142 *10**21 V / m**2 V20 TOT/SRF= 1.45616 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84071 0.00000 0.00000 -0.84071 0.00000 0.00000 0.00000 -0.84071 0.00000 0.00000 -0.84071 0.00000 0.00000 0.00000 1.68142 0.00000 0.00000 1.68142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.759 0.000 0.000 780.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.907 0.000 0.000 -140.907 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432541E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638393E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638393E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171210E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171210E-01 :DEN : DENSITY INTEGRALS = -11403.535248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45184 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21500 -0.45184 -0.76316 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78469 -0.59165 v5,v5c,v5x 0.19304 0.78469 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837471 -3.4837471 -3.4790392 -3.4790392 -3.4731543 :EIG00006: -3.4721389 -2.0988090 -2.0987424 -2.0978918 -2.0978633 :EIG00011: -2.0977741 -2.0977741 -2.0977202 -2.0977202 -2.0965231 :EIG00016: -2.0965156 -2.0872616 -2.0826615 -1.3188085 -1.2844204 :EIG00021: -0.7669249 -0.7669249 -0.7627086 -0.7591829 -0.7591829 :EIG00026: -0.7488896 -0.4059718 -0.3169323 0.0156410 0.0182866 :EIG00031: 0.0182866 0.0391448 0.1086700 0.1086700 0.1355837 :EIG00036: 0.1761747 0.2073823 0.2073823 0.2523800 0.2774998 :EIG00041: 0.2774998 0.3558949 0.3927247 0.3949108 0.4222964 :EIG00046: 0.4222964 0.4387826 0.5192053 0.6255591 0.6255591 :EIG00051: 0.6770950 0.6781863 0.7129332 0.7232077 0.8581613 :EIG00056: 0.8863429 0.9141626 0.9264932 0.9314685 0.9534277 :EIG00061: 0.9534277 0.9553392 0.9752299 0.9752299 1.0668431 :EIG00066: 1.0668431 1.0900149 1.1743646 1.2648281 1.2648281 :EIG00071: 1.2708108 1.3248184 1.4001215 1.4472819 1.4522404 :EIG00076: 1.4522404 1.4640660 1.4640660 1.5429450 1.6150185 :EIG00081: 1.6231727 1.7366687 1.7366687 1.7551909 1.8074280 :EIG00086: 1.8136785 1.8136785 1.8223267 1.8753074 1.9959415 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200592 0.240816 2.00000000 :BAN00039: 39 0.215546 0.297482 2.00000000 :BAN00040: 40 0.234380 0.297482 2.00000000 :BAN00041: 41 0.267101 0.324407 2.00000000 :BAN00042: 42 0.298242 0.357573 2.00000000 :BAN00043: 43 0.304922 0.394909 2.00000000 :BAN00044: 44 0.304922 0.399564 2.00000000 :BAN00045: 45 0.357459 0.422474 1.93171395 :BAN00046: 46 0.358657 0.422474 1.90215125 :BAN00047: 47 0.379165 0.521319 0.08622807 :BAN00048: 48 0.379165 0.534089 0.07990672 :BAN00049: 49 0.464427 0.625559 0.00000000 :BAN00050: 50 0.464427 0.625559 0.00000000 :BAN00051: 51 0.662062 0.781345 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712933 0.835200 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1899 0.0270 2.1228 4.3116 0.0000 1.3048 1.2696 1.1730 2.4426 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1157 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.859672 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2170 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.740705 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805254 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496649 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617278 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159340186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379115262 Ry :2S 001: 2S -59.303589798 Ry :2PP001: 2P* -51.005788276 Ry :2P 001: 2P -50.088366565 Ry :3S 001: 3S -5.972110778 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.858 0.000 0.000 -604.858 :1S 002: 1S -860.201320592 Ry :2S 002: 2S -108.334392329 Ry :2PP002: 2P* -96.690854099 Ry :2P 002: 2P -94.003581705 Ry :3S 002: 3S -13.091681705 Ry :3PP002: 3P* -9.180652624 Ry :3P 002: 3P -8.811612577 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.799 0.000 0.000 142.799 :1S 003: 1S -1169.979337925 Ry :2S 003: 2S -157.590151566 Ry :2PP003: 2P* -143.328387768 Ry :2P 003: 2P -138.300380433 Ry :3S 003: 3S -23.588863669 Ry :3PP003: 3P* -18.410085102 Ry :3P 003: 3P -17.639317305 Ry :3DD003: 3D* -8.552489595 Ry :3D 003: 3D -8.417993861 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733403591 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948476 0.000000 14883.122933 14889.071409 :RTO002: 2 38.929875 0.000000 34991.547668 35030.477543 :RTO003: 3 135.808032 0.000000 59854.014098 59989.822130 :RTO004: 4 23.398912 0.000000 439.210840 462.609753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1849226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379749 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893745 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176748 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379236 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000504 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000413 :DIS : CHARGE DISTANCE ( 0.0006865 for atom 1 spin 1) 0.0002495 :BIG check (qbig,qrms,qtot) 0.229D-03 0.256D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15095 DISTAN 0.0001474 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0003561 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 0.9884 Expected 0.2248 Next 0.1327 All 0.9853 :INFO : Bounds 0.100D+00 0.200D+00 0.754D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.633 RED 0.988 PRED 0.225 NEXT 0.133 :INFO : DMIXM and Projections 0.100D+00 0.133D+00 :DIRP : |BROYD|= 0.914D-03 |PRATT|= 0.265D-03 ANGLE= 50.2 DEGREES :DIRB : |BROYD|= 0.206D-02 |PRATT|= 0.152D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379551 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728582 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.901 0.000 0.000 175.901 partial forces :FOR003: 3.ATOM 1.892 0.000 0.000 1.892 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.901 partial forces :FCA003: 3.ATOM 0.000 0.000 1.892 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.901000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.892000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.69021 *10**21 V / m**2 V20 TOT/SRF= 0.59774 -0.03358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34510 0.00000 0.00000 -0.34510 0.00000 0.00000 0.00000 -0.34510 0.00000 0.00000 -0.34510 0.00000 0.00000 0.00000 0.69021 0.00000 0.00000 0.69021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79356 *10**21 V / m**2 V20 TOT/SRF= -2.41930 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39678 0.00000 0.00000 1.39678 0.00000 0.00000 0.00000 1.39678 0.00000 0.00000 1.39678 0.00000 0.00000 0.00000 -2.79356 0.00000 0.00000 -2.79356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83573 *10**21 V / m**2 V20 TOT/SRF= -1.58979 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91787 0.00000 0.00000 0.91787 0.00000 0.00000 0.00000 0.91787 0.00000 0.00000 0.91787 0.00000 0.00000 0.00000 -1.83573 0.00000 0.00000 -1.83573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68074 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68074 0.00000 0.00000 1.68074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.227 0.000 0.000 780.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.563 0.000 0.000 -142.563 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036530E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036530E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638027E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638027E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171153E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171153E-01 :DEN : DENSITY INTEGRALS = -11403.536569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45179 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21498 -0.45179 -0.76319 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78469 -0.59166 v5,v5c,v5x 0.19304 0.78469 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837340 -3.4837340 -3.4790261 -3.4790261 -3.4731729 :EIG00006: -3.4721575 -2.0988289 -2.0987622 -2.0979108 -2.0978823 :EIG00011: -2.0977862 -2.0977862 -2.0977324 -2.0977324 -2.0965329 :EIG00016: -2.0965254 -2.0872415 -2.0826415 -1.3187958 -1.2844080 :EIG00021: -0.7669082 -0.7669082 -0.7626865 -0.7591663 -0.7591663 :EIG00026: -0.7488678 -0.4059854 -0.3169537 0.0156528 0.0183009 :EIG00031: 0.0183009 0.0391563 0.1086828 0.1086828 0.1355809 :EIG00036: 0.1761852 0.2073674 0.2073674 0.2523960 0.2774838 :EIG00041: 0.2774838 0.3558779 0.3927108 0.3949291 0.4222880 :EIG00046: 0.4222880 0.4387992 0.5192046 0.6255392 0.6255392 :EIG00051: 0.6770888 0.6781854 0.7129178 0.7232153 0.8581718 :EIG00056: 0.8863525 0.9141625 0.9264992 0.9314676 0.9534337 :EIG00061: 0.9534337 0.9553514 0.9752355 0.9752355 1.0668438 :EIG00066: 1.0668438 1.0900061 1.1743780 1.2648324 1.2648324 :EIG00071: 1.2708065 1.3248274 1.4001120 1.4472644 1.4522445 :EIG00076: 1.4522445 1.4640665 1.4640665 1.5429541 1.6150149 :EIG00081: 1.6231838 1.7366688 1.7366688 1.7552054 1.8074369 :EIG00086: 1.8136774 1.8136774 1.8223244 1.8753043 1.9959503 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200589 0.240800 2.00000000 :BAN00039: 39 0.215532 0.297486 2.00000000 :BAN00040: 40 0.234379 0.297486 2.00000000 :BAN00041: 41 0.267088 0.324413 2.00000000 :BAN00042: 42 0.298243 0.357557 2.00000000 :BAN00043: 43 0.304913 0.394927 2.00000000 :BAN00044: 44 0.304913 0.399550 2.00000000 :BAN00045: 45 0.357450 0.422466 1.93171539 :BAN00046: 46 0.358648 0.422466 1.90215555 :BAN00047: 47 0.379157 0.521312 0.08623603 :BAN00048: 48 0.379157 0.534090 0.07989303 :BAN00049: 49 0.464432 0.625539 0.00000000 :BAN00050: 50 0.464432 0.625539 0.00000000 :BAN00051: 51 0.662051 0.781346 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712918 0.835201 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50315 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054364 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1898 0.0270 2.1228 4.3116 0.0000 1.3048 1.2694 1.1729 2.4427 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1156 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.849992 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818342 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5998 0.2170 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.739046 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805019 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496653 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617548 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159286892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379074225 Ry :2S 001: 2S -59.303565053 Ry :2PP001: 2P* -51.005761013 Ry :2P 001: 2P -50.088339536 Ry :3S 001: 3S -5.972107896 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.682 0.000 0.000 -604.682 :1S 002: 1S -860.201265890 Ry :2S 002: 2S -108.334359183 Ry :2PP002: 2P* -96.690816896 Ry :2P 002: 2P -94.003545034 Ry :3S 002: 3S -13.091695143 Ry :3PP002: 3P* -9.180666136 Ry :3P 002: 3P -8.811626791 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.247 0.000 0.000 144.247 :1S 003: 1S -1169.979355263 Ry :2S 003: 2S -157.590160666 Ry :2PP003: 2P* -143.328398502 Ry :2P 003: 2P -138.300390889 Ry :3S 003: 3S -23.588853022 Ry :3PP003: 3P* -18.410074716 Ry :3P 003: 3P -17.639306471 Ry :3DD003: 3D* -8.552479792 Ry :3D 003: 3D -8.417983904 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733409832 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948370 0.000000 14883.124703 14889.073072 :RTO002: 2 38.930379 0.000000 34991.547344 35030.477723 :RTO003: 3 135.807810 0.000000 59854.015529 59989.823339 :RTO004: 4 23.398984 0.000000 439.210888 462.609871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1849649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379601 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379551 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006311 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001010 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000095 :DIS : CHARGE DISTANCE ( 0.0006311 for atom 1 spin 1) 0.0001877 :BIG check (qbig,qrms,qtot) 0.210D-03 0.226D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15062 DISTAN 0.0001148 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0003093 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.8251 Expected 0.1327 Next 0.1193 All 0.8659 :INFO : Bounds 0.116D+00 0.200D+00 0.838D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.754 RED 0.825 PRED 0.133 NEXT 0.119 :INFO : DMIXM and Projections 0.116D+00 0.119D+00 :DIRP : |BROYD|= 0.629D-03 |PRATT|= 0.244D-03 ANGLE= 40.0 DEGREES :DIRB : |BROYD|= 0.249D-02 |PRATT|= 0.152D-02 ANGLE= 29.9 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379641 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728566 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.545 0.000 0.000 175.545 partial forces :FOR003: 3.ATOM 1.684 0.000 0.000 1.684 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.545 partial forces :FCA003: 3.ATOM 0.000 0.000 1.684 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.545000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.684000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.70034 *10**21 V / m**2 V20 TOT/SRF= 0.60651 -0.03355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35017 0.00000 0.00000 -0.35017 0.00000 0.00000 0.00000 -0.35017 0.00000 0.00000 -0.35017 0.00000 0.00000 0.00000 0.70034 0.00000 0.00000 0.70034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78596 *10**21 V / m**2 V20 TOT/SRF= -2.41271 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39298 0.00000 0.00000 1.39298 0.00000 0.00000 0.00000 1.39298 0.00000 0.00000 1.39298 0.00000 0.00000 0.00000 -2.78596 0.00000 0.00000 -2.78596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83481 *10**21 V / m**2 V20 TOT/SRF= -1.58899 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91740 0.00000 0.00000 0.91740 0.00000 0.00000 0.00000 0.91740 0.00000 0.00000 0.91740 0.00000 0.00000 0.00000 -1.83481 0.00000 0.00000 -1.83481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68050 *10**21 V / m**2 V20 TOT/SRF= 1.45535 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 1.68050 0.00000 0.00000 1.68050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.232 0.000 0.000 780.232 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.799 0.000 0.000 -142.799 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431807E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431807E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637996E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637996E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171100E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171100E-01 :DEN : DENSITY INTEGRALS = -11403.539918 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45175 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21496 -0.45175 -0.76321 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78469 -0.59166 v5,v5c,v5x 0.19304 0.78469 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836922 -3.4836922 -3.4789841 -3.4789841 -3.4731756 :EIG00006: -3.4721602 -2.0988231 -2.0987564 -2.0979051 -2.0978766 :EIG00011: -2.0977803 -2.0977803 -2.0977265 -2.0977265 -2.0965270 :EIG00016: -2.0965195 -2.0872332 -2.0826333 -1.3187918 -1.2844041 :EIG00021: -0.7669010 -0.7669010 -0.7626785 -0.7591591 -0.7591591 :EIG00026: -0.7488599 -0.4059858 -0.3169550 0.0156573 0.0183052 :EIG00031: 0.0183052 0.0391599 0.1086868 0.1086868 0.1355834 :EIG00036: 0.1762032 0.2073697 0.2073697 0.2524282 0.2774853 :EIG00041: 0.2774853 0.3558799 0.3927132 0.3949711 0.4222943 :EIG00046: 0.4222943 0.4388400 0.5192095 0.6255420 0.6255420 :EIG00051: 0.6770895 0.6781866 0.7129142 0.7232343 0.8581770 :EIG00056: 0.8863566 0.9141641 0.9265025 0.9314676 0.9534385 :EIG00061: 0.9534385 0.9553562 0.9752387 0.9752387 1.0668469 :EIG00066: 1.0668469 1.0900030 1.1743853 1.2648358 1.2648358 :EIG00071: 1.2708076 1.3248331 1.4001166 1.4472601 1.4522471 :EIG00076: 1.4522471 1.4640694 1.4640694 1.5429581 1.6150160 :EIG00081: 1.6231870 1.7366705 1.7366705 1.7552127 1.8074400 :EIG00086: 1.8136802 1.8136802 1.8223239 1.8753016 1.9959568 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200598 0.240804 2.00000000 :BAN00039: 39 0.215536 0.297492 2.00000000 :BAN00040: 40 0.234390 0.297492 2.00000000 :BAN00041: 41 0.267094 0.324437 2.00000000 :BAN00042: 42 0.298256 0.357559 2.00000000 :BAN00043: 43 0.304917 0.394969 2.00000000 :BAN00044: 44 0.304917 0.399552 2.00000000 :BAN00045: 45 0.357457 0.422472 1.93172369 :BAN00046: 46 0.358655 0.422472 1.90216875 :BAN00047: 47 0.379166 0.521320 0.08623385 :BAN00048: 48 0.379166 0.534100 0.07987634 :BAN00049: 49 0.464457 0.625542 0.00000000 :BAN00050: 50 0.464457 0.625542 0.00000000 :BAN00051: 51 0.662050 0.781350 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712914 0.835206 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1897 0.0270 2.1228 4.3116 0.0000 1.3049 1.2692 1.1728 2.4428 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1155 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.836340 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5998 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.739527 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804965 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496657 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617516 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158413748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378974784 Ry :2S 001: 2S -59.303494148 Ry :2PP001: 2P* -51.005686156 Ry :2P 001: 2P -50.088265033 Ry :3S 001: 3S -5.972079204 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.688 0.000 0.000 -604.688 :1S 002: 1S -860.201243507 Ry :2S 002: 2S -108.334341526 Ry :2PP002: 2P* -96.690798380 Ry :2P 002: 2P -94.003526632 Ry :3S 002: 3S -13.091688377 Ry :3PP002: 3P* -9.180659515 Ry :3P 002: 3P -8.811620394 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.423 0.000 0.000 144.423 :1S 003: 1S -1169.979354170 Ry :2S 003: 2S -157.590157723 Ry :2PP003: 2P* -143.328395956 Ry :2P 003: 2P -138.300388278 Ry :3S 003: 3S -23.588845165 Ry :3PP003: 3P* -18.410066935 Ry :3P 003: 3P -17.639298589 Ry :3DD003: 3D* -8.552472209 Ry :3D 003: 3D -8.417976287 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733409912 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948407 0.000000 14883.123190 14889.071596 :RTO002: 2 38.930395 0.000000 34991.546552 35030.476947 :RTO003: 3 135.807722 0.000000 59854.015617 59989.823339 :RTO004: 4 23.399002 0.000000 439.210889 462.609891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1851397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379605 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379641 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000545 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000169 :DIS : CHARGE DISTANCE ( 0.0004457 for atom 1 spin 1) 0.0001329 :BIG check (qbig,qrms,qtot) 0.149D-03 0.159D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15071 DISTAN 0.0000864 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002283 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.7452 Expected 0.1193 Next 0.1163 All 0.7383 :INFO : Bounds 0.157D+00 0.200D+00 0.860D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 4.867 RED 0.745 PRED 0.119 NEXT 0.116 :INFO : DMIXM and Projections 0.157D+00 0.116D+00 :DIRP : |BROYD|= 0.501D-03 |PRATT|= 0.255D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.240D-02 |PRATT|= 0.152D-02 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379672 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.544 0.000 0.000 175.544 partial forces :FOR003: 3.ATOM 1.624 0.000 0.000 1.624 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.544 partial forces :FCA003: 3.ATOM 0.000 0.000 1.624 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.624000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.70818 *10**21 V / m**2 V20 TOT/SRF= 0.61330 -0.03351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35409 0.00000 0.00000 -0.35409 0.00000 0.00000 0.00000 -0.35409 0.00000 0.00000 -0.35409 0.00000 0.00000 0.00000 0.70818 0.00000 0.00000 0.70818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78228 *10**21 V / m**2 V20 TOT/SRF= -2.40953 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39114 0.00000 0.00000 1.39114 0.00000 0.00000 0.00000 1.39114 0.00000 0.00000 1.39114 0.00000 0.00000 0.00000 -2.78228 0.00000 0.00000 -2.78228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83485 *10**21 V / m**2 V20 TOT/SRF= -1.58903 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91743 0.00000 0.00000 0.91743 0.00000 0.00000 0.00000 0.91743 0.00000 0.00000 0.91743 0.00000 0.00000 0.00000 -1.83485 0.00000 0.00000 -1.83485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68049 *10**21 V / m**2 V20 TOT/SRF= 1.45535 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68049 0.00000 0.00000 1.68049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.447 0.000 0.000 780.447 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.577 0.000 0.000 -142.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038480E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638028E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638028E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171073E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171073E-01 :DEN : DENSITY INTEGRALS = -11403.542345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45171 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45171 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59166 v5,v5c,v5x 0.19303 0.78469 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836502 -3.4836502 -3.4789420 -3.4789420 -3.4731692 :EIG00006: -3.4721537 -2.0988186 -2.0987519 -2.0979006 -2.0978721 :EIG00011: -2.0977757 -2.0977757 -2.0977218 -2.0977218 -2.0965224 :EIG00016: -2.0965148 -2.0872362 -2.0826362 -1.3187965 -1.2844089 :EIG00021: -0.7669048 -0.7669048 -0.7626804 -0.7591629 -0.7591629 :EIG00026: -0.7488618 -0.4059789 -0.3169492 0.0156540 0.0183001 :EIG00031: 0.0183001 0.0391549 0.1086821 0.1086821 0.1355918 :EIG00036: 0.1762239 0.2073790 0.2073790 0.2524624 0.2774939 :EIG00041: 0.2774939 0.3558895 0.3927215 0.3950134 0.4223069 :EIG00046: 0.4223069 0.4388809 0.5192156 0.6255505 0.6255505 :EIG00051: 0.6770899 0.6781880 0.7129115 0.7232543 0.8581770 :EIG00056: 0.8863526 0.9141636 0.9264990 0.9314696 0.9534427 :EIG00061: 0.9534427 0.9553549 0.9752381 0.9752381 1.0668482 :EIG00066: 1.0668482 1.0900001 1.1743887 1.2648374 1.2648374 :EIG00071: 1.2708124 1.3248339 1.4001244 1.4472608 1.4522509 :EIG00076: 1.4522509 1.4640697 1.4640697 1.5429654 1.6150175 :EIG00081: 1.6231876 1.7366709 1.7366709 1.7552139 1.8074395 :EIG00086: 1.8136828 1.8136828 1.8223208 1.8753010 1.9959593 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200612 0.240814 2.00000000 :BAN00039: 39 0.215547 0.297502 2.00000000 :BAN00040: 40 0.234405 0.297502 2.00000000 :BAN00041: 41 0.267106 0.324463 2.00000000 :BAN00042: 42 0.298274 0.357569 2.00000000 :BAN00043: 43 0.304926 0.395011 2.00000000 :BAN00044: 44 0.304926 0.399560 2.00000000 :BAN00045: 45 0.357470 0.422485 1.93172666 :BAN00046: 46 0.358669 0.422485 1.90217602 :BAN00047: 47 0.379182 0.521333 0.08623287 :BAN00048: 48 0.379182 0.534112 0.07986445 :BAN00049: 49 0.464484 0.625551 0.00000000 :BAN00050: 50 0.464484 0.625551 0.00000000 :BAN00051: 51 0.662046 0.781353 0.00000000 :BAN00052: 52 0.678188 0.807571 0.00000000 :BAN00053: 53 0.712912 0.835210 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90452 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0270 2.1228 4.3116 0.0000 1.3049 1.2691 1.1727 2.4429 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2148 6.1154 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.825509 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818415 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5998 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.739942 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538132 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805004 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496659 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617422 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157682340 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378869893 Ry :2S 001: 2S -59.303421713 Ry :2PP001: 2P* -51.005609271 Ry :2P 001: 2P -50.088188549 Ry :3S 001: 3S -5.972047705 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.840 0.000 0.000 -604.840 :1S 002: 1S -860.201248293 Ry :2S 002: 2S -108.334344256 Ry :2PP002: 2P* -96.690801561 Ry :2P 002: 2P -94.003529753 Ry :3S 002: 3S -13.091683926 Ry :3PP002: 3P* -9.180655039 Ry :3P 002: 3P -8.811615796 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.240 0.000 0.000 144.240 :1S 003: 1S -1169.979352258 Ry :2S 003: 2S -157.590156792 Ry :2PP003: 2P* -143.328394811 Ry :2P 003: 2P -138.300387168 Ry :3S 003: 3S -23.588846752 Ry :3PP003: 3P* -18.410068485 Ry :3P 003: 3P -17.639300190 Ry :3DD003: 3D* -8.552473671 Ry :3D 003: 3D -8.417977767 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410736 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948408 0.000000 14883.122065 14889.070473 :RTO002: 2 38.930282 0.000000 34991.546727 35030.477008 :RTO003: 3 135.807771 0.000000 59854.015469 59989.823240 :RTO004: 4 23.398989 0.000000 439.210884 462.609873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176065 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379672 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002879 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000110 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0002879 for atom 1 spin 1) 0.0000851 :BIG check (qbig,qrms,qtot) 0.960D-04 0.103D-03 0.851D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15065 DISTAN 0.0000635 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001539 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.7053 Expected 0.1163 Next 0.0836 All 0.6761 :INFO : Bounds 0.232D+00 0.200D+00 0.120D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.976 RED 0.705 PRED 0.116 NEXT 0.084 :INFO : DMIXM and Projections 0.200D+00 0.836D-01 :DIRP : |BROYD|= 0.386D-03 |PRATT|= 0.244D-03 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.131D-02 ANGLE= 34.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176549 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379701 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728509 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.607 0.000 0.000 175.607 partial forces :FOR003: 3.ATOM 1.663 0.000 0.000 1.663 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.607 partial forces :FCA003: 3.ATOM 0.000 0.000 1.663 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.607000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.663000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.71356 *10**21 V / m**2 V20 TOT/SRF= 0.61796 -0.03347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35678 0.00000 0.00000 -0.35678 0.00000 0.00000 0.00000 -0.35678 0.00000 0.00000 -0.35678 0.00000 0.00000 0.00000 0.71356 0.00000 0.00000 0.71356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78326 *10**21 V / m**2 V20 TOT/SRF= -2.41038 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39163 0.00000 0.00000 1.39163 0.00000 0.00000 0.00000 1.39163 0.00000 0.00000 1.39163 0.00000 0.00000 0.00000 -2.78326 0.00000 0.00000 -2.78326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83395 *10**21 V / m**2 V20 TOT/SRF= -1.58824 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91697 0.00000 0.00000 0.91697 0.00000 0.00000 0.00000 0.91697 0.00000 0.00000 0.91697 0.00000 0.00000 0.00000 -1.83395 0.00000 0.00000 -1.83395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68057 *10**21 V / m**2 V20 TOT/SRF= 1.45541 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 1.68057 0.00000 0.00000 1.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.570 0.000 0.000 780.570 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.304 0.000 0.000 -142.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432330E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637962E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637962E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171062E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171062E-01 :DEN : DENSITY INTEGRALS = -11403.542709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45169 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21491 -0.45169 -0.76322 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59166 v5,v5c,v5x 0.19303 0.78470 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836334 -3.4836334 -3.4789251 -3.4789251 -3.4731768 :EIG00006: -3.4721613 -2.0988207 -2.0987540 -2.0979023 -2.0978738 :EIG00011: -2.0977775 -2.0977775 -2.0977236 -2.0977236 -2.0965242 :EIG00016: -2.0965167 -2.0872385 -2.0826384 -1.3188020 -1.2844145 :EIG00021: -0.7669073 -0.7669073 -0.7626823 -0.7591653 -0.7591653 :EIG00026: -0.7488638 -0.4059744 -0.3169454 0.0156499 0.0182944 :EIG00031: 0.0182944 0.0391498 0.1086766 0.1086766 0.1355960 :EIG00036: 0.1762345 0.2073810 0.2073810 0.2524783 0.2774971 :EIG00041: 0.2774971 0.3558877 0.3927206 0.3950323 0.4223095 :EIG00046: 0.4223095 0.4388993 0.5192189 0.6255529 0.6255529 :EIG00051: 0.6770890 0.6781891 0.7129104 0.7232639 0.8581765 :EIG00056: 0.8863503 0.9141629 0.9264974 0.9314703 0.9534455 :EIG00061: 0.9534455 0.9553519 0.9752378 0.9752378 1.0668489 :EIG00066: 1.0668489 1.0899982 1.1743895 1.2648383 1.2648383 :EIG00071: 1.2708153 1.3248341 1.4001281 1.4472621 1.4522530 :EIG00076: 1.4522530 1.4640689 1.4640689 1.5429698 1.6150185 :EIG00081: 1.6231877 1.7366711 1.7366711 1.7552124 1.8074397 :EIG00086: 1.8136841 1.8136841 1.8223187 1.8753019 1.9959594 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200620 0.240820 2.00000000 :BAN00039: 39 0.215550 0.297508 2.00000000 :BAN00040: 40 0.234412 0.297508 2.00000000 :BAN00041: 41 0.267111 0.324474 2.00000000 :BAN00042: 42 0.298280 0.357567 2.00000000 :BAN00043: 43 0.304928 0.395030 2.00000000 :BAN00044: 44 0.304928 0.399559 2.00000000 :BAN00045: 45 0.357472 0.422488 1.93172965 :BAN00046: 46 0.358671 0.422488 1.90217673 :BAN00047: 47 0.379183 0.521337 0.08622636 :BAN00048: 48 0.379183 0.534117 0.07984845 :BAN00049: 49 0.464494 0.625553 0.00000000 :BAN00050: 50 0.464494 0.625553 0.00000000 :BAN00051: 51 0.662045 0.781354 0.00000000 :BAN00052: 52 0.678189 0.807573 0.00000000 :BAN00053: 53 0.712910 0.835212 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90452 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0270 2.1229 4.3116 0.0000 1.3049 1.2690 1.1727 2.4430 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.817989 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5999 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.740082 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538134 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804915 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496661 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617339 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157585219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378839072 Ry :2S 001: 2S -59.303399468 Ry :2PP001: 2P* -51.005585748 Ry :2P 001: 2P -50.088165145 Ry :3S 001: 3S -5.972038584 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.942 0.000 0.000 -604.942 :1S 002: 1S -860.201263487 Ry :2S 002: 2S -108.334356507 Ry :2PP002: 2P* -96.690814411 Ry :2P 002: 2P -94.003542522 Ry :3S 002: 3S -13.091686473 Ry :3PP002: 3P* -9.180657461 Ry :3P 002: 3P -8.811618016 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.043 0.000 0.000 144.043 :1S 003: 1S -1169.979347416 Ry :2S 003: 2S -157.590153446 Ry :2PP003: 2P* -143.328391125 Ry :2P 003: 2P -138.300383537 Ry :3S 003: 3S -23.588847610 Ry :3PP003: 3P* -18.410069278 Ry :3P 003: 3P -17.639301065 Ry :3DD003: 3D* -8.552474294 Ry :3D 003: 3D -8.417978419 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733412468 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948401 0.000000 14883.122463 14889.070863 :RTO002: 2 38.930229 0.000000 34991.547523 35030.477752 :RTO003: 3 135.807793 0.000000 59854.015425 59989.823218 :RTO004: 4 23.398974 0.000000 439.210888 462.609862 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176116 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379717 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176549 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379701 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000386 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0002513 for atom 1 spin 1) 0.0000757 :BIG check (qbig,qrms,qtot) 0.838D-04 0.899D-04 0.757D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15045 DISTAN 0.0000498 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001228 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.7907 Expected 0.0836 Next 0.1020 All 0.7971 :INFO : Bounds 0.251D+00 0.200D+00 0.980D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.105 RED 0.791 PRED 0.084 NEXT 0.102 :INFO : DMIXM and Projections 0.200D+00 0.102D+00 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.196D-03 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.105D-02 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176577 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379719 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.628 0.000 0.000 175.628 partial forces :FOR003: 3.ATOM 1.739 0.000 0.000 1.739 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.628 partial forces :FCA003: 3.ATOM 0.000 0.000 1.739 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.628000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.739000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.72015 *10**21 V / m**2 V20 TOT/SRF= 0.62367 -0.03345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36007 0.00000 0.00000 -0.36007 0.00000 0.00000 0.00000 -0.36007 0.00000 0.00000 -0.36007 0.00000 0.00000 0.00000 0.72015 0.00000 0.00000 0.72015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78011 *10**21 V / m**2 V20 TOT/SRF= -2.40765 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39005 0.00000 0.00000 1.39005 0.00000 0.00000 0.00000 1.39005 0.00000 0.00000 1.39005 0.00000 0.00000 0.00000 -2.78011 0.00000 0.00000 -2.78011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83278 *10**21 V / m**2 V20 TOT/SRF= -1.58723 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91639 0.00000 0.00000 0.91639 0.00000 0.00000 0.00000 0.91639 0.00000 0.00000 0.91639 0.00000 0.00000 0.00000 -1.83278 0.00000 0.00000 -1.83278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68058 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68058 0.00000 0.00000 1.68058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.519 0.000 0.000 780.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.234 0.000 0.000 -142.234 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432861E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432861E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637927E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637927E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171038E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171038E-01 :DEN : DENSITY INTEGRALS = -11403.543847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45167 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45167 -0.76323 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836105 -3.4836105 -3.4789021 -3.4789021 -3.4731782 :EIG00006: -3.4721628 -2.0988176 -2.0987509 -2.0978991 -2.0978706 :EIG00011: -2.0977754 -2.0977754 -2.0977216 -2.0977216 -2.0965226 :EIG00016: -2.0965150 -2.0872375 -2.0826374 -1.3188047 -1.2844172 :EIG00021: -0.7669063 -0.7669063 -0.7626821 -0.7591641 -0.7591641 :EIG00026: -0.7488636 -0.4059715 -0.3169427 0.0156484 0.0182918 :EIG00031: 0.0182918 0.0391475 0.1086739 0.1086739 0.1355986 :EIG00036: 0.1762450 0.2073851 0.2073851 0.2524971 0.2775012 :EIG00041: 0.2775012 0.3558905 0.3927230 0.3950557 0.4223148 :EIG00046: 0.4223148 0.4389225 0.5192219 0.6255571 0.6255571 :EIG00051: 0.6770902 0.6781903 0.7129105 0.7232749 0.8581776 :EIG00056: 0.8863506 0.9141627 0.9264981 0.9314718 0.9534480 :EIG00061: 0.9534480 0.9553514 0.9752387 0.9752387 1.0668502 :EIG00066: 1.0668502 1.0899980 1.1743915 1.2648396 1.2648396 :EIG00071: 1.2708168 1.3248352 1.4001326 1.4472630 1.4522551 :EIG00076: 1.4522551 1.4640698 1.4640698 1.5429726 1.6150204 :EIG00081: 1.6231884 1.7366721 1.7366721 1.7552136 1.8074408 :EIG00086: 1.8136859 1.8136859 1.8223185 1.8753023 1.9959609 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200627 0.240826 2.00000000 :BAN00039: 39 0.215555 0.297512 2.00000000 :BAN00040: 40 0.234419 0.297512 2.00000000 :BAN00041: 41 0.267117 0.324488 2.00000000 :BAN00042: 42 0.298289 0.357570 2.00000000 :BAN00043: 43 0.304931 0.395054 2.00000000 :BAN00044: 44 0.304931 0.399561 2.00000000 :BAN00045: 45 0.357477 0.422493 1.93173546 :BAN00046: 46 0.358676 0.422493 1.90218417 :BAN00047: 47 0.379189 0.521343 0.08622462 :BAN00048: 48 0.379189 0.534123 0.07983980 :BAN00049: 49 0.464509 0.625557 0.00000000 :BAN00050: 50 0.464509 0.625557 0.00000000 :BAN00051: 51 0.662045 0.781357 0.00000000 :BAN00052: 52 0.678190 0.807575 0.00000000 :BAN00053: 53 0.712910 0.835216 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0270 2.1229 4.3116 0.0000 1.3050 1.2689 1.1726 2.4430 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2148 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.810572 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5999 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.740739 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804871 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496664 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617253 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157192731 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378813382 Ry :2S 001: 2S -59.303374198 Ry :2PP001: 2P* -51.005560309 Ry :2P 001: 2P -50.088139724 Ry :3S 001: 3S -5.972023008 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.903 0.000 0.000 -604.903 :1S 002: 1S -860.201263416 Ry :2S 002: 2S -108.334355801 Ry :2PP002: 2P* -96.690813831 Ry :2P 002: 2P -94.003541925 Ry :3S 002: 3S -13.091684097 Ry :3PP002: 3P* -9.180655082 Ry :3P 002: 3P -8.811615611 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.989 0.000 0.000 143.989 :1S 003: 1S -1169.979343464 Ry :2S 003: 2S -157.590149973 Ry :2PP003: 2P* -143.328387550 Ry :2P 003: 2P -138.300379980 Ry :3S 003: 3S -23.588845415 Ry :3PP003: 3P* -18.410067066 Ry :3P 003: 3P -17.639298884 Ry :3DD003: 3D* -8.552472049 Ry :3D 003: 3D -8.417976184 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733415766 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948410 0.000000 14883.122370 14889.070780 :RTO002: 2 38.930194 0.000000 34991.547630 35030.477824 :RTO003: 3 135.807786 0.000000 59854.015362 59989.823148 :RTO004: 4 23.398977 0.000000 439.210891 462.609868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531173 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176280 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379739 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176577 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379719 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001646 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000260 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000034 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0001646 for atom 1 spin 1) 0.0000503 :BIG check (qbig,qrms,qtot) 0.549D-04 0.590D-04 0.503D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15043 DISTAN 0.0000369 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000862 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.519D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.7218 Expected 0.1020 Next 0.2472 All 0.7038 :INFO : Bounds 0.284D+00 0.200D+00 0.405D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.190 RED 0.722 PRED 0.102 NEXT 0.247 :INFO : DMIXM and Projections 0.200D+00 0.247D+00 :DIRP : |BROYD|= 0.570D-03 |PRATT|= 0.148D-03 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.252D-02 |PRATT|= 0.738D-03 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379800 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728491 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.616 0.000 0.000 175.616 partial forces :FOR003: 3.ATOM 1.755 0.000 0.000 1.755 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.616 partial forces :FCA003: 3.ATOM 0.000 0.000 1.755 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.616000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.755000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.73500 *10**21 V / m**2 V20 TOT/SRF= 0.63653 -0.03340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36750 0.00000 0.00000 -0.36750 0.00000 0.00000 0.00000 -0.36750 0.00000 0.00000 -0.36750 0.00000 0.00000 0.00000 0.73500 0.00000 0.00000 0.73500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77441 *10**21 V / m**2 V20 TOT/SRF= -2.40271 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38720 0.00000 0.00000 1.38720 0.00000 0.00000 0.00000 1.38720 0.00000 0.00000 1.38720 0.00000 0.00000 0.00000 -2.77441 0.00000 0.00000 -2.77441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83062 *10**21 V / m**2 V20 TOT/SRF= -1.58536 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91531 0.00000 0.00000 0.91531 0.00000 0.00000 0.00000 0.91531 0.00000 0.00000 0.91531 0.00000 0.00000 0.00000 -1.83062 0.00000 0.00000 -1.83062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68067 *10**21 V / m**2 V20 TOT/SRF= 1.45551 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84034 0.00000 0.00000 -0.84034 0.00000 0.00000 0.00000 -0.84034 0.00000 0.00000 -0.84034 0.00000 0.00000 0.00000 1.68067 0.00000 0.00000 1.68067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.314 0.000 0.000 780.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.101 0.000 0.000 -142.101 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038045E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038045E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637806E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637806E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170994E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170994E-01 :DEN : DENSITY INTEGRALS = -11403.545575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45162 -0.76324 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835662 -3.4835662 -3.4788578 -3.4788578 -3.4731938 :EIG00006: -3.4721785 -2.0988164 -2.0987498 -2.0978977 -2.0978692 :EIG00011: -2.0977761 -2.0977761 -2.0977222 -2.0977222 -2.0965240 :EIG00016: -2.0965165 -2.0872334 -2.0826332 -1.3188098 -1.2844226 :EIG00021: -0.7669025 -0.7669025 -0.7626793 -0.7591602 -0.7591602 :EIG00026: -0.7488610 -0.4059673 -0.3169398 0.0156454 0.0182867 :EIG00031: 0.0182867 0.0391429 0.1086686 0.1086686 0.1356017 :EIG00036: 0.1762669 0.2073886 0.2073886 0.2525356 0.2775059 :EIG00041: 0.2775059 0.3558883 0.3927211 0.3951037 0.4223206 :EIG00046: 0.4223206 0.4389691 0.5192267 0.6255607 0.6255607 :EIG00051: 0.6770905 0.6781920 0.7129089 0.7232971 0.8581799 :EIG00056: 0.8863518 0.9141611 0.9265000 0.9314738 0.9534538 :EIG00061: 0.9534538 0.9553500 0.9752412 0.9752412 1.0668526 :EIG00066: 1.0668526 1.0899962 1.1743958 1.2648419 1.2648419 :EIG00071: 1.2708181 1.3248373 1.4001402 1.4472632 1.4522588 :EIG00076: 1.4522588 1.4640703 1.4640703 1.5429786 1.6150237 :EIG00081: 1.6231902 1.7366736 1.7366736 1.7552163 1.8074427 :EIG00086: 1.8136885 1.8136885 1.8223170 1.8753018 1.9959628 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200641 0.240835 2.00000000 :BAN00039: 39 0.215561 0.297519 2.00000000 :BAN00040: 40 0.234432 0.297519 2.00000000 :BAN00041: 41 0.267126 0.324514 2.00000000 :BAN00042: 42 0.298303 0.357568 2.00000000 :BAN00043: 43 0.304934 0.395102 2.00000000 :BAN00044: 44 0.304934 0.399560 2.00000000 :BAN00045: 45 0.357481 0.422499 1.93175570 :BAN00046: 46 0.358681 0.422499 1.90220629 :BAN00047: 47 0.379195 0.521352 0.08622195 :BAN00048: 48 0.379195 0.534133 0.07981606 :BAN00049: 49 0.464534 0.625561 0.00000000 :BAN00050: 50 0.464534 0.625561 0.00000000 :BAN00051: 51 0.662044 0.781360 0.00000000 :BAN00052: 52 0.678192 0.807578 0.00000000 :BAN00053: 53 0.712909 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90454 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0270 2.1229 4.3116 0.0000 1.3051 1.2686 1.1725 2.4432 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2148 6.1151 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.792169 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5999 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.741925 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804830 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617105 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156619865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.621712337 = 26.2369871592 sum_i Sigma_oo(i)*n(i)/2= 82.3147753481 *n/2= 82.3370494878 :EORB -0.693141837272 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378777456 Ry :2S 001: 2S -59.303335486 Ry :2PP001: 2P* -51.005521725 Ry :2P 001: 2P -50.088101134 Ry :3S 001: 3S -5.971997476 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.775 0.000 0.000 -604.775 :1S 002: 1S -860.201266587 Ry :2S 002: 2S -108.334358242 Ry :2PP002: 2P* -96.690816407 Ry :2P 002: 2P -94.003544481 Ry :3S 002: 3S -13.091684373 Ry :3PP002: 3P* -9.180655311 Ry :3P 002: 3P -8.811615790 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.897 0.000 0.000 143.897 :1S 003: 1S -1169.979334823 Ry :2S 003: 2S -157.590141853 Ry :2PP003: 2P* -143.328379307 Ry :2P 003: 2P -138.300371756 Ry :3S 003: 3S -23.588839073 Ry :3PP003: 3P* -18.410060703 Ry :3P 003: 3P -17.639292563 Ry :3DD003: 3D* -8.552465636 Ry :3D 003: 3D -8.417969786 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422064 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948408 0.000000 14883.122565 14889.070973 :RTO002: 2 38.930186 0.000000 34991.547996 35030.478182 :RTO003: 3 135.807730 0.000000 59854.015332 59989.823062 :RTO004: 4 23.398981 0.000000 439.210899 462.609880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379744 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379800 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000067 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000319 for atom 1 spin 1) 0.0000131 :BIG check (qbig,qrms,qtot) 0.106D-04 0.120D-04 0.131D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15029 DISTAN 0.0000138 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000165 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.2981 Expected 0.2472 Next 0.7740 All 0.2014 :INFO : Bounds 0.400D+00 0.200D+00 0.129D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 4.900 RED 0.298 PRED 0.247 NEXT 0.774 :INFO : DMIXM and Projections 0.129D+00 0.774D+00 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.339D-04 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.339D-03 |PRATT|= 0.958D-04 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529857 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176616 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.539 0.000 0.000 175.539 partial forces :FOR003: 3.ATOM 1.796 0.000 0.000 1.796 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.539 partial forces :FCA003: 3.ATOM 0.000 0.000 1.796 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.539000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.796000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.73630 *10**21 V / m**2 V20 TOT/SRF= 0.63766 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36815 0.00000 0.00000 -0.36815 0.00000 0.00000 0.00000 -0.36815 0.00000 0.00000 -0.36815 0.00000 0.00000 0.00000 0.73630 0.00000 0.00000 0.73630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77207 *10**21 V / m**2 V20 TOT/SRF= -2.40068 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38604 0.00000 0.00000 1.38604 0.00000 0.00000 0.00000 1.38604 0.00000 0.00000 1.38604 0.00000 0.00000 0.00000 -2.77207 0.00000 0.00000 -2.77207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83085 *10**21 V / m**2 V20 TOT/SRF= -1.58556 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91542 0.00000 0.00000 0.91542 0.00000 0.00000 0.00000 0.91542 0.00000 0.00000 0.91542 0.00000 0.00000 0.00000 -1.83085 0.00000 0.00000 -1.83085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68076 *10**21 V / m**2 V20 TOT/SRF= 1.45559 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84038 0.00000 0.00000 -0.84038 0.00000 0.00000 0.00000 -0.84038 0.00000 0.00000 -0.84038 0.00000 0.00000 0.00000 1.68076 0.00000 0.00000 1.68076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.177 0.000 0.000 780.177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.224 0.000 0.000 -142.224 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434470E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434470E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637837E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637837E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170995E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170995E-01 :DEN : DENSITY INTEGRALS = -11403.545778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45162 -0.76324 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835614 -3.4835614 -3.4788529 -3.4788529 -3.4731907 :EIG00006: -3.4721753 -2.0988127 -2.0987461 -2.0978941 -2.0978656 :EIG00011: -2.0977737 -2.0977737 -2.0977199 -2.0977199 -2.0965222 :EIG00016: -2.0965146 -2.0872338 -2.0826336 -1.3188093 -1.2844221 :EIG00021: -0.7669025 -0.7669025 -0.7626804 -0.7591602 -0.7591602 :EIG00026: -0.7488621 -0.4059672 -0.3169394 0.0156458 0.0182872 :EIG00031: 0.0182872 0.0391433 0.1086691 0.1086691 0.1356009 :EIG00036: 0.1762676 0.2073909 0.2073909 0.2525386 0.2775076 :EIG00041: 0.2775076 0.3558915 0.3927231 0.3951082 0.4223227 :EIG00046: 0.4223227 0.4389733 0.5192261 0.6255624 0.6255624 :EIG00051: 0.6770911 0.6781914 0.7129095 0.7232983 0.8581791 :EIG00056: 0.8863519 0.9141603 0.9264999 0.9314745 0.9534532 :EIG00061: 0.9534532 0.9553500 0.9752408 0.9752408 1.0668522 :EIG00066: 1.0668522 1.0899971 1.1743955 1.2648414 1.2648414 :EIG00071: 1.2708170 1.3248360 1.4001412 1.4472636 1.4522583 :EIG00076: 1.4522583 1.4640706 1.4640706 1.5429773 1.6150243 :EIG00081: 1.6231901 1.7366733 1.7366733 1.7552170 1.8074418 :EIG00086: 1.8136884 1.8136884 1.8223175 1.8753009 1.9959620 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200641 0.240837 2.00000000 :BAN00039: 39 0.215564 0.297518 2.00000000 :BAN00040: 40 0.234433 0.297518 2.00000000 :BAN00041: 41 0.267128 0.324517 2.00000000 :BAN00042: 42 0.298305 0.357571 2.00000000 :BAN00043: 43 0.304935 0.395106 2.00000000 :BAN00044: 44 0.304935 0.399561 2.00000000 :BAN00045: 45 0.357483 0.422501 1.93175497 :BAN00046: 46 0.358684 0.422501 1.90220690 :BAN00047: 47 0.379199 0.521353 0.08622102 :BAN00048: 48 0.379199 0.534133 0.07981711 :BAN00049: 49 0.464538 0.625562 0.00000000 :BAN00050: 50 0.464538 0.625562 0.00000000 :BAN00051: 51 0.662045 0.781360 0.00000000 :BAN00052: 52 0.678191 0.807577 0.00000000 :BAN00053: 53 0.712910 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1911 0.0269 2.1227 4.3115 0.0000 1.3047 1.2669 1.1728 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1169 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.720001 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5466 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5992 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.766838 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538018 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810836 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616963 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158953050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378790809 Ry :2S 001: 2S -59.303338966 Ry :2PP001: 2P* -51.005526547 Ry :2P 001: 2P -50.088105835 Ry :3S 001: 3S -5.971993041 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.658 0.000 0.000 -604.658 :1S 002: 1S -860.201262350 Ry :2S 002: 2S -108.334353578 Ry :2PP002: 2P* -96.690811771 Ry :2P 002: 2P -94.003539843 Ry :3S 002: 3S -13.091681397 Ry :3PP002: 3P* -9.180652384 Ry :3P 002: 3P -8.811612917 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.980 0.000 0.000 143.980 :1S 003: 1S -1169.979333994 Ry :2S 003: 2S -157.590141173 Ry :2PP003: 2P* -143.328378611 Ry :2P 003: 2P -138.300371064 Ry :3S 003: 3S -23.588838728 Ry :3PP003: 3P* -18.410060360 Ry :3P 003: 3P -17.639292236 Ry :3DD003: 3D* -8.552465302 Ry :3D 003: 3D -8.417969458 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423717 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946855 0.000000 14883.122386 14889.069240 :RTO002: 2 38.929866 0.000000 34991.547765 35030.477631 :RTO003: 3 135.807120 0.000000 59854.015203 59989.822323 :RTO004: 4 23.398953 0.000000 439.210898 462.609851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8169859 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378552 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529857 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176616 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000992 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0010776 for atom 1 spin 1) 0.0004575 :BIG check (qbig,qrms,qtot) 0.359D-03 0.443D-03 0.458D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15036 DISTAN 0.0001750 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003042 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 15.7817 Expected 0.7740 Next 0.0516 All 17.7947 :INFO : Bounds 0.646D-01 0.200D+00 0.194D+01 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 4.803 RED 15.782 PRED 0.774 NEXT 0.052 :INFO : DMIXM and Projections 0.646D-01 0.516D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.210D-03 ANGLE= 79.0 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.850D-03 ANGLE= 95.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529755 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379795 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.519 0.000 0.000 175.519 partial forces :FOR003: 3.ATOM 1.756 0.000 0.000 1.756 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.519 partial forces :FCA003: 3.ATOM 0.000 0.000 1.756 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.519000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.756000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.73601 *10**21 V / m**2 V20 TOT/SRF= 0.63740 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36801 0.00000 0.00000 -0.36801 0.00000 0.00000 0.00000 -0.36801 0.00000 0.00000 -0.36801 0.00000 0.00000 0.00000 0.73601 0.00000 0.00000 0.73601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77332 *10**21 V / m**2 V20 TOT/SRF= -2.40176 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38666 0.00000 0.00000 1.38666 0.00000 0.00000 0.00000 1.38666 0.00000 0.00000 1.38666 0.00000 0.00000 0.00000 -2.77332 0.00000 0.00000 -2.77332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83059 *10**21 V / m**2 V20 TOT/SRF= -1.58534 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91530 0.00000 0.00000 0.91530 0.00000 0.00000 0.00000 0.91530 0.00000 0.00000 0.91530 0.00000 0.00000 0.00000 -1.83059 0.00000 0.00000 -1.83059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68071 *10**21 V / m**2 V20 TOT/SRF= 1.45553 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 -0.84035 0.00000 0.00000 -0.84035 0.00000 0.00000 0.00000 1.68071 0.00000 0.00000 1.68071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.279 0.000 0.000 780.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.099 0.000 0.000 -142.099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434097E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1170993E-01 :DEN : DENSITY INTEGRALS = -11403.545719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45162 -0.76324 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835634 -3.4835634 -3.4788549 -3.4788549 -3.4731939 :EIG00006: -3.4721785 -2.0988150 -2.0987483 -2.0978963 -2.0978678 :EIG00011: -2.0977752 -2.0977752 -2.0977213 -2.0977213 -2.0965233 :EIG00016: -2.0965158 -2.0872333 -2.0826331 -1.3188099 -1.2844227 :EIG00021: -0.7669023 -0.7669023 -0.7626795 -0.7591600 -0.7591600 :EIG00026: -0.7488612 -0.4059670 -0.3169394 0.0156454 0.0182866 :EIG00031: 0.0182866 0.0391428 0.1086685 0.1086685 0.1356015 :EIG00036: 0.1762678 0.2073893 0.2073893 0.2525376 0.2775066 :EIG00041: 0.2775066 0.3558889 0.3927215 0.3951065 0.4223212 :EIG00046: 0.4223212 0.4389718 0.5192268 0.6255615 0.6255615 :EIG00051: 0.6770907 0.6781919 0.7129093 0.7232982 0.8581798 :EIG00056: 0.8863520 0.9141610 0.9265002 0.9314740 0.9534539 :EIG00061: 0.9534539 0.9553499 0.9752413 0.9752413 1.0668527 :EIG00066: 1.0668527 1.0899964 1.1743958 1.2648419 1.2648419 :EIG00071: 1.2708179 1.3248371 1.4001409 1.4472635 1.4522587 :EIG00076: 1.4522587 1.4640705 1.4640705 1.5429782 1.6150240 :EIG00081: 1.6231901 1.7366737 1.7366737 1.7552165 1.8074425 :EIG00086: 1.8136887 1.8136887 1.8223172 1.8753015 1.9959627 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200641 0.240836 2.00000000 :BAN00039: 39 0.215562 0.297519 2.00000000 :BAN00040: 40 0.234432 0.297519 2.00000000 :BAN00041: 41 0.267127 0.324516 2.00000000 :BAN00042: 42 0.298304 0.357569 2.00000000 :BAN00043: 43 0.304934 0.395105 2.00000000 :BAN00044: 44 0.304934 0.399560 2.00000000 :BAN00045: 45 0.357481 0.422499 1.93175652 :BAN00046: 46 0.358682 0.422499 1.90220736 :BAN00047: 47 0.379196 0.521353 0.08622112 :BAN00048: 48 0.379196 0.534134 0.07981501 :BAN00049: 49 0.464536 0.625561 0.00000000 :BAN00050: 50 0.464536 0.625561 0.00000000 :BAN00051: 51 0.662045 0.781360 0.00000000 :BAN00052: 52 0.678192 0.807578 0.00000000 :BAN00053: 53 0.712909 0.835222 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055430 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1912 0.0269 2.1227 4.3115 0.0000 1.3047 1.2669 1.1728 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1169 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.719585 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5466 1.0643 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5992 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.766524 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538016 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810741 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616957 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159043221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378779213 Ry :2S 001: 2S -59.303334719 Ry :2PP001: 2P* -51.005521294 Ry :2P 001: 2P -50.088100673 Ry :3S 001: 3S -5.971995479 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.742 0.000 0.000 -604.742 :1S 002: 1S -860.201265916 Ry :2S 002: 2S -108.334357224 Ry :2PP002: 2P* -96.690815441 Ry :2P 002: 2P -94.003543509 Ry :3S 002: 3S -13.091683266 Ry :3PP002: 3P* -9.180654219 Ry :3P 002: 3P -8.811614705 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.889 0.000 0.000 143.889 :1S 003: 1S -1169.979333921 Ry :2S 003: 2S -157.590141068 Ry :2PP003: 2P* -143.328378503 Ry :2P 003: 2P -138.300370956 Ry :3S 003: 3S -23.588838563 Ry :3PP003: 3P* -18.410060192 Ry :3P 003: 3P -17.639292061 Ry :3DD003: 3D* -8.552465124 Ry :3D 003: 3D -8.417969277 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422470 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946860 0.000000 14883.122461 14889.069321 :RTO002: 2 38.929878 0.000000 34991.547926 35030.477804 :RTO003: 3 135.807107 0.000000 59854.015278 59989.822385 :RTO004: 4 23.398947 0.000000 439.210898 462.609846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1841795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8169819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378537 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529755 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379795 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011004 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006355 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001023 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000253 :DIS : CHARGE DISTANCE ( 0.0011004 for atom 1 spin 1) 0.0004659 :BIG check (qbig,qrms,qtot) 0.367D-03 0.451D-03 0.466D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15032 DISTAN 0.0001742 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003081 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 1.0043 Expected 0.0516 Next 0.0264 All 1.0118 :INFO : Bounds 0.638D-01 0.200D+00 0.379D+01 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 1.004 PRED 0.052 NEXT 0.026 :INFO : DMIXM and Projections 0.638D-01 0.264D-01 :DIRP : |BROYD|= 0.202D-03 |PRATT|= 0.203D-03 ANGLE= 86.4 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.849D-03 ANGLE= 71.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529972 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176619 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379753 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727846 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.537 0.000 0.000 175.537 partial forces :FOR003: 3.ATOM 1.790 0.000 0.000 1.790 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.537 partial forces :FCA003: 3.ATOM 0.000 0.000 1.790 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.537000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.790000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.73442 *10**21 V / m**2 V20 TOT/SRF= 0.63603 -0.03342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36721 0.00000 0.00000 -0.36721 0.00000 0.00000 0.00000 -0.36721 0.00000 0.00000 -0.36721 0.00000 0.00000 0.00000 0.73442 0.00000 0.00000 0.73442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77279 *10**21 V / m**2 V20 TOT/SRF= -2.40131 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38640 0.00000 0.00000 1.38640 0.00000 0.00000 0.00000 1.38640 0.00000 0.00000 1.38640 0.00000 0.00000 0.00000 -2.77279 0.00000 0.00000 -2.77279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83158 *10**21 V / m**2 V20 TOT/SRF= -1.58619 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91579 0.00000 0.00000 0.91579 0.00000 0.00000 0.00000 0.91579 0.00000 0.00000 0.91579 0.00000 0.00000 0.00000 -1.83158 0.00000 0.00000 -1.83158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68082 *10**21 V / m**2 V20 TOT/SRF= 1.45564 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84041 0.00000 0.00000 -0.84041 0.00000 0.00000 0.00000 -0.84041 0.00000 0.00000 -0.84041 0.00000 0.00000 0.00000 1.68082 0.00000 0.00000 1.68082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.096 0.000 0.000 780.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.441 0.000 0.000 -142.441 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038716E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434544E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637870E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637870E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171006E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171006E-01 :DEN : DENSITY INTEGRALS = -11403.545568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45162 -0.76324 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835626 -3.4835626 -3.4788541 -3.4788541 -3.4731831 :EIG00006: -3.4721677 -2.0988120 -2.0987454 -2.0978935 -2.0978649 :EIG00011: -2.0977732 -2.0977732 -2.0977193 -2.0977193 -2.0965216 :EIG00016: -2.0965141 -2.0872364 -2.0826362 -1.3188089 -1.2844216 :EIG00021: -0.7669048 -0.7669048 -0.7626828 -0.7591626 -0.7591626 :EIG00026: -0.7488643 -0.4059672 -0.3169399 0.0156459 0.0182877 :EIG00031: 0.0182877 0.0391434 0.1086696 0.1086696 0.1356012 :EIG00036: 0.1762666 0.2073932 0.2073932 0.2525374 0.2775089 :EIG00041: 0.2775089 0.3558960 0.3927261 0.3951066 0.4223252 :EIG00046: 0.4223252 0.4389713 0.5192249 0.6255632 0.6255632 :EIG00051: 0.6770908 0.6781904 0.7129086 0.7232966 0.8581775 :EIG00056: 0.8863503 0.9141592 0.9264978 0.9314754 0.9534520 :EIG00061: 0.9534520 0.9553500 0.9752393 0.9752393 1.0668507 :EIG00066: 1.0668507 1.0899974 1.1743949 1.2648405 1.2648405 :EIG00071: 1.2708162 1.3248338 1.4001407 1.4472634 1.4522581 :EIG00076: 1.4522581 1.4640701 1.4640701 1.5429770 1.6150238 :EIG00081: 1.6231902 1.7366723 1.7366723 1.7552171 1.8074405 :EIG00086: 1.8136877 1.8136877 1.8223170 1.8753002 1.9959607 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200641 0.240837 2.00000000 :BAN00039: 39 0.215565 0.297519 2.00000000 :BAN00040: 40 0.234433 0.297519 2.00000000 :BAN00041: 41 0.267129 0.324518 2.00000000 :BAN00042: 42 0.298307 0.357576 2.00000000 :BAN00043: 43 0.304936 0.395105 2.00000000 :BAN00044: 44 0.304936 0.399564 2.00000000 :BAN00045: 45 0.357487 0.422503 1.93174954 :BAN00046: 46 0.358687 0.422503 1.90220321 :BAN00047: 47 0.379203 0.521354 0.08622317 :BAN00048: 48 0.379203 0.534133 0.07982378 :BAN00049: 49 0.464538 0.625563 0.00000000 :BAN00050: 50 0.464538 0.625563 0.00000000 :BAN00051: 51 0.662044 0.781359 0.00000000 :BAN00052: 52 0.678190 0.807576 0.00000000 :BAN00053: 53 0.712909 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1911 0.0269 2.1227 4.3115 0.0000 1.3047 1.2670 1.1728 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1169 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.722767 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5466 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5992 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.766923 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810965 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617002 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158926342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378801609 Ry :2S 001: 2S -59.303344642 Ry :2PP001: 2P* -51.005532954 Ry :2P 001: 2P -50.088112177 Ry :3S 001: 3S -5.971991410 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.598 0.000 0.000 -604.598 :1S 002: 1S -860.201259805 Ry :2S 002: 2S -108.334351036 Ry :2PP002: 2P* -96.690809184 Ry :2P 002: 2P -94.003537262 Ry :3S 002: 3S -13.091680706 Ry :3PP002: 3P* -9.180651710 Ry :3P 002: 3P -8.811612281 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.152 0.000 0.000 144.152 :1S 003: 1S -1169.979336571 Ry :2S 003: 2S -157.590143770 Ry :2PP003: 2P* -143.328381208 Ry :2P 003: 2P -138.300373661 Ry :3S 003: 3S -23.588841428 Ry :3PP003: 3P* -18.410063060 Ry :3P 003: 3P -17.639294940 Ry :3DD003: 3D* -8.552467998 Ry :3D 003: 3D -8.417972155 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733425336 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946831 0.000000 14883.122448 14889.069279 :RTO002: 2 38.929861 0.000000 34991.547722 35030.477583 :RTO003: 3 135.807166 0.000000 59854.015160 59989.822326 :RTO004: 4 23.398957 0.000000 439.210900 462.609858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842381 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8169914 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378582 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529972 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176619 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379753 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010508 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000951 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0010508 for atom 1 spin 1) 0.0004485 :BIG check (qbig,qrms,qtot) 0.350D-03 0.434D-03 0.449D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15038 DISTAN 0.0001725 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002971 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9771 Expected 0.0264 Next 0.0253 All 0.9656 :INFO : Bounds 0.661D-01 0.200D+00 0.396D+01 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 4.631 RED 0.977 PRED 0.026 NEXT 0.025 :INFO : DMIXM and Projections 0.661D-01 0.253D-01 :DIRP : |BROYD|= 0.561D-04 |PRATT|= 0.204D-03 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.924D-04 |PRATT|= 0.848D-03 ANGLE= 82.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379748 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.498 0.000 0.000 175.498 partial forces :FOR003: 3.ATOM 1.711 0.000 0.000 1.711 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.498 partial forces :FCA003: 3.ATOM 0.000 0.000 1.711 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.498000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.711000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.73371 *10**21 V / m**2 V20 TOT/SRF= 0.63541 -0.03342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36685 0.00000 0.00000 -0.36685 0.00000 0.00000 0.00000 -0.36685 0.00000 0.00000 -0.36685 0.00000 0.00000 0.00000 0.73371 0.00000 0.00000 0.73371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77371 *10**21 V / m**2 V20 TOT/SRF= -2.40210 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38686 0.00000 0.00000 1.38686 0.00000 0.00000 0.00000 1.38686 0.00000 0.00000 1.38686 0.00000 0.00000 0.00000 -2.77371 0.00000 0.00000 -2.77371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83183 *10**21 V / m**2 V20 TOT/SRF= -1.58641 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91591 0.00000 0.00000 0.91591 0.00000 0.00000 0.00000 0.91591 0.00000 0.00000 0.91591 0.00000 0.00000 0.00000 -1.83183 0.00000 0.00000 -1.83183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68084 *10**21 V / m**2 V20 TOT/SRF= 1.45565 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84042 0.00000 0.00000 -0.84042 0.00000 0.00000 0.00000 -0.84042 0.00000 0.00000 -0.84042 0.00000 0.00000 0.00000 1.68084 0.00000 0.00000 1.68084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.114 0.000 0.000 780.114 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.468 0.000 0.000 -142.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038791E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434433E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434433E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637878E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637878E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171010E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171010E-01 :DEN : DENSITY INTEGRALS = -11403.545478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45162 -0.76324 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835624 -3.4835624 -3.4788539 -3.4788539 -3.4731803 :EIG00006: -3.4721649 -2.0988128 -2.0987462 -2.0978942 -2.0978657 :EIG00011: -2.0977737 -2.0977737 -2.0977198 -2.0977198 -2.0965221 :EIG00016: -2.0965145 -2.0872378 -2.0826377 -1.3188095 -1.2844222 :EIG00021: -0.7669063 -0.7669063 -0.7626840 -0.7591641 -0.7591641 :EIG00026: -0.7488655 -0.4059668 -0.3169398 0.0156453 0.0182871 :EIG00031: 0.0182871 0.0391427 0.1086690 0.1086690 0.1356021 :EIG00036: 0.1762671 0.2073943 0.2073943 0.2525378 0.2775097 :EIG00041: 0.2775097 0.3558977 0.3927273 0.3951068 0.4223264 :EIG00046: 0.4223264 0.4389713 0.5192249 0.6255636 0.6255636 :EIG00051: 0.6770905 0.6781902 0.7129080 0.7232966 0.8581768 :EIG00056: 0.8863491 0.9141588 0.9264966 0.9314757 0.9534518 :EIG00061: 0.9534518 0.9553496 0.9752386 0.9752386 1.0668502 :EIG00066: 1.0668502 1.0899971 1.1743947 1.2648402 1.2648402 :EIG00071: 1.2708165 1.3248330 1.4001407 1.4472634 1.4522583 :EIG00076: 1.4522583 1.4640697 1.4640697 1.5429776 1.6150236 :EIG00081: 1.6231902 1.7366719 1.7366719 1.7552169 1.8074401 :EIG00086: 1.8136875 1.8136875 1.8223165 1.8753002 1.9959603 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200642 0.240837 2.00000000 :BAN00039: 39 0.215566 0.297520 2.00000000 :BAN00040: 40 0.234434 0.297520 2.00000000 :BAN00041: 41 0.267130 0.324519 2.00000000 :BAN00042: 42 0.298308 0.357578 2.00000000 :BAN00043: 43 0.304937 0.395105 2.00000000 :BAN00044: 44 0.304937 0.399565 2.00000000 :BAN00045: 45 0.357488 0.422504 1.93174295 :BAN00046: 46 0.358688 0.422504 1.90219573 :BAN00047: 47 0.379204 0.521354 0.08621997 :BAN00048: 48 0.379204 0.534133 0.07982244 :BAN00049: 49 0.464539 0.625564 0.00000000 :BAN00050: 50 0.464539 0.625564 0.00000000 :BAN00051: 51 0.662043 0.781359 0.00000000 :BAN00052: 52 0.678190 0.807575 0.00000000 :BAN00053: 53 0.712908 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1911 0.0269 2.1227 4.3115 0.0000 1.3047 1.2670 1.1728 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1169 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.723610 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5466 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5992 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.766862 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810992 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617011 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158935942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378798543 Ry :2S 001: 2S -59.303343207 Ry :2PP001: 2P* -51.005531313 Ry :2P 001: 2P -50.088110555 Ry :3S 001: 3S -5.971990384 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.613 0.000 0.000 -604.613 :1S 002: 1S -860.201261563 Ry :2S 002: 2S -108.334352472 Ry :2PP002: 2P* -96.690810677 Ry :2P 002: 2P -94.003538747 Ry :3S 002: 3S -13.091681389 Ry :3PP002: 3P* -9.180652379 Ry :3P 002: 3P -8.811612932 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.176 0.000 0.000 144.176 :1S 003: 1S -1169.979337574 Ry :2S 003: 2S -157.590144910 Ry :2PP003: 2P* -143.328382317 Ry :2P 003: 2P -138.300374775 Ry :3S 003: 3S -23.588842948 Ry :3PP003: 3P* -18.410064574 Ry :3P 003: 3P -17.639296460 Ry :3DD003: 3D* -8.552469494 Ry :3D 003: 3D -8.417973653 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733425925 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946818 0.000000 14883.122493 14889.069312 :RTO002: 2 38.929861 0.000000 34991.547812 35030.477673 :RTO003: 3 135.807187 0.000000 59854.015154 59989.822341 :RTO004: 4 23.398957 0.000000 439.210901 462.609858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8169937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379748 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010437 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000937 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000242 :DIS : CHARGE DISTANCE ( 0.0010437 for atom 1 spin 1) 0.0004465 :BIG check (qbig,qrms,qtot) 0.348D-03 0.431D-03 0.446D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15036 DISTAN 0.0001709 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002954 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 0.9926 Expected 0.0253 Next 0.0219 All 0.9941 :INFO : Bounds 0.665D-01 0.200D+00 0.457D+01 0.665D-01 :DIRM : MEMORY 8/8 RESCALE 4.529 RED 0.993 PRED 0.025 NEXT 0.022 :INFO : DMIXM and Projections 0.665D-01 0.219D-01 :DIRP : |BROYD|= 0.357D-04 |PRATT|= 0.199D-03 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.926D-04 |PRATT|= 0.847D-03 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530012 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176625 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379735 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.501 0.000 0.000 175.501 partial forces :FOR003: 3.ATOM 1.708 0.000 0.000 1.708 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.501 partial forces :FCA003: 3.ATOM 0.000 0.000 1.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.501000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.73398 *10**21 V / m**2 V20 TOT/SRF= 0.63564 -0.03342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36699 0.00000 0.00000 -0.36699 0.00000 0.00000 0.00000 -0.36699 0.00000 0.00000 -0.36699 0.00000 0.00000 0.00000 0.73398 0.00000 0.00000 0.73398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77409 *10**21 V / m**2 V20 TOT/SRF= -2.40243 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38705 0.00000 0.00000 1.38705 0.00000 0.00000 0.00000 1.38705 0.00000 0.00000 1.38705 0.00000 0.00000 0.00000 -2.77409 0.00000 0.00000 -2.77409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83194 *10**21 V / m**2 V20 TOT/SRF= -1.58651 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91597 0.00000 0.00000 0.91597 0.00000 0.00000 0.00000 0.91597 0.00000 0.00000 0.91597 0.00000 0.00000 0.00000 -1.83194 0.00000 0.00000 -1.83194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68087 *10**21 V / m**2 V20 TOT/SRF= 1.45567 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84043 0.00000 0.00000 -0.84043 0.00000 0.00000 0.00000 -0.84043 0.00000 0.00000 -0.84043 0.00000 0.00000 0.00000 1.68087 0.00000 0.00000 1.68087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.150 0.000 0.000 780.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.377 0.000 0.000 -142.377 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038733E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038733E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637891E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637891E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171012E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171012E-01 :DEN : DENSITY INTEGRALS = -11403.545357 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45162 -0.76324 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835608 -3.4835608 -3.4788523 -3.4788523 -3.4731782 :EIG00006: -3.4721628 -2.0988140 -2.0987473 -2.0978954 -2.0978669 :EIG00011: -2.0977749 -2.0977749 -2.0977210 -2.0977210 -2.0965233 :EIG00016: -2.0965158 -2.0872393 -2.0826391 -1.3188110 -1.2844237 :EIG00021: -0.7669077 -0.7669077 -0.7626854 -0.7591655 -0.7591655 :EIG00026: -0.7488669 -0.4059660 -0.3169391 0.0156440 0.0182856 :EIG00031: 0.0182856 0.0391413 0.1086675 0.1086675 0.1356029 :EIG00036: 0.1762679 0.2073957 0.2073957 0.2525393 0.2775109 :EIG00041: 0.2775109 0.3558993 0.3927286 0.3951082 0.4223280 :EIG00046: 0.4223280 0.4389729 0.5192250 0.6255646 0.6255646 :EIG00051: 0.6770906 0.6781901 0.7129081 0.7232972 0.8581761 :EIG00056: 0.8863481 0.9141583 0.9264957 0.9314762 0.9534517 :EIG00061: 0.9534517 0.9553487 0.9752380 0.9752380 1.0668498 :EIG00066: 1.0668498 1.0899971 1.1743942 1.2648400 1.2648400 :EIG00071: 1.2708169 1.3248323 1.4001414 1.4472641 1.4522587 :EIG00076: 1.4522587 1.4640693 1.4640693 1.5429780 1.6150236 :EIG00081: 1.6231897 1.7366718 1.7366718 1.7552162 1.8074396 :EIG00086: 1.8136875 1.8136875 1.8223162 1.8753005 1.9959597 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200643 0.240838 2.00000000 :BAN00039: 39 0.215568 0.297521 2.00000000 :BAN00040: 40 0.234435 0.297521 2.00000000 :BAN00041: 41 0.267131 0.324520 2.00000000 :BAN00042: 42 0.298310 0.357579 2.00000000 :BAN00043: 43 0.304938 0.395106 2.00000000 :BAN00044: 44 0.304938 0.399566 2.00000000 :BAN00045: 45 0.357490 0.422506 1.93174656 :BAN00046: 46 0.358690 0.422506 1.90220103 :BAN00047: 47 0.379206 0.521355 0.08622508 :BAN00048: 48 0.379206 0.534133 0.07982733 :BAN00049: 49 0.464541 0.625565 0.00000000 :BAN00050: 50 0.464541 0.625565 0.00000000 :BAN00051: 51 0.662043 0.781359 0.00000000 :BAN00052: 52 0.678190 0.807575 0.00000000 :BAN00053: 53 0.712908 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1911 0.0269 2.1227 4.3115 0.0000 1.3047 1.2670 1.1729 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1169 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.723819 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5466 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5992 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.766932 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538024 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811004 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616994 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158950457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378796593 Ry :2S 001: 2S -59.303341824 Ry :2PP001: 2P* -51.005529881 Ry :2P 001: 2P -50.088109127 Ry :3S 001: 3S -5.971988670 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.631 0.000 0.000 -604.631 :1S 002: 1S -860.201266854 Ry :2S 002: 2S -108.334356502 Ry :2PP002: 2P* -96.690814936 Ry :2P 002: 2P -94.003542976 Ry :3S 002: 3S -13.091682742 Ry :3PP002: 3P* -9.180653714 Ry :3P 002: 3P -8.811614222 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.097 0.000 0.000 144.097 :1S 003: 1S -1169.979337023 Ry :2S 003: 2S -157.590144794 Ry :2PP003: 2P* -143.328382115 Ry :2P 003: 2P -138.300374588 Ry :3S 003: 3S -23.588843854 Ry :3PP003: 3P* -18.410065466 Ry :3P 003: 3P -17.639297376 Ry :3DD003: 3D* -8.552470358 Ry :3D 003: 3D -8.417974525 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427171 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946810 0.000000 14883.122458 14889.069267 :RTO002: 2 38.929863 0.000000 34991.547908 35030.477771 :RTO003: 3 135.807201 0.000000 59854.015088 59989.822289 :RTO004: 4 23.398956 0.000000 439.210900 462.609856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8169961 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378611 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530012 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176625 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379735 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000915 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000243 :DIS : CHARGE DISTANCE ( 0.0010353 for atom 1 spin 1) 0.0004435 :BIG check (qbig,qrms,qtot) 0.345D-03 0.428D-03 0.443D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15036 DISTAN 0.0001695 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002929 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.9919 Expected 0.0219 Next 0.0203 All 0.9917 :INFO : Bounds 0.671D-01 0.200D+00 0.493D+01 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 4.436 RED 0.992 PRED 0.022 NEXT 0.020 :INFO : DMIXM and Projections 0.671D-01 0.203D-01 :DIRP : |BROYD|= 0.334D-04 |PRATT|= 0.195D-03 ANGLE= 60.0 DEGREES :DIRB : |BROYD|= 0.958D-04 |PRATT|= 0.846D-03 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176607 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379727 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.519 0.000 0.000 175.519 partial forces :FOR003: 3.ATOM 1.720 0.000 0.000 1.720 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.519 partial forces :FCA003: 3.ATOM 0.000 0.000 1.720 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.519000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.720000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.73432 *10**21 V / m**2 V20 TOT/SRF= 0.63594 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36716 0.00000 0.00000 -0.36716 0.00000 0.00000 0.00000 -0.36716 0.00000 0.00000 -0.36716 0.00000 0.00000 0.00000 0.73432 0.00000 0.00000 0.73432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77438 *10**21 V / m**2 V20 TOT/SRF= -2.40269 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38719 0.00000 0.00000 1.38719 0.00000 0.00000 0.00000 1.38719 0.00000 0.00000 1.38719 0.00000 0.00000 0.00000 -2.77438 0.00000 0.00000 -2.77438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83202 *10**21 V / m**2 V20 TOT/SRF= -1.58658 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91601 0.00000 0.00000 0.91601 0.00000 0.00000 0.00000 0.91601 0.00000 0.00000 0.91601 0.00000 0.00000 0.00000 -1.83202 0.00000 0.00000 -1.83202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68089 *10**21 V / m**2 V20 TOT/SRF= 1.45569 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84045 0.00000 0.00000 -0.84045 0.00000 0.00000 0.00000 -0.84045 0.00000 0.00000 -0.84045 0.00000 0.00000 0.00000 1.68089 0.00000 0.00000 1.68089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.163 0.000 0.000 780.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.311 0.000 0.000 -142.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434478E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434478E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637900E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637900E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171014E-01 :DEN : DENSITY INTEGRALS = -11403.545233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45161 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45161 -0.76323 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835592 -3.4835592 -3.4788508 -3.4788508 -3.4731764 :EIG00006: -3.4721610 -2.0988153 -2.0987487 -2.0978967 -2.0978682 :EIG00011: -2.0977763 -2.0977763 -2.0977224 -2.0977224 -2.0965247 :EIG00016: -2.0965172 -2.0872403 -2.0826402 -1.3188123 -1.2844250 :EIG00021: -0.7669087 -0.7669087 -0.7626865 -0.7591665 -0.7591665 :EIG00026: -0.7488680 -0.4059655 -0.3169389 0.0156429 0.0182843 :EIG00031: 0.0182843 0.0391401 0.1086662 0.1086662 0.1356035 :EIG00036: 0.1762687 0.2073970 0.2073970 0.2525409 0.2775120 :EIG00041: 0.2775120 0.3559008 0.3927297 0.3951098 0.4223294 :EIG00046: 0.4223294 0.4389745 0.5192251 0.6255653 0.6255653 :EIG00051: 0.6770907 0.6781900 0.7129080 0.7232978 0.8581755 :EIG00056: 0.8863473 0.9141577 0.9264950 0.9314767 0.9534517 :EIG00061: 0.9534517 0.9553480 0.9752376 0.9752376 1.0668495 :EIG00066: 1.0668495 1.0899972 1.1743938 1.2648397 1.2648397 :EIG00071: 1.2708170 1.3248316 1.4001419 1.4472645 1.4522592 :EIG00076: 1.4522592 1.4640689 1.4640689 1.5429784 1.6150237 :EIG00081: 1.6231894 1.7366718 1.7366718 1.7552158 1.8074392 :EIG00086: 1.8136875 1.8136875 1.8223159 1.8753007 1.9959592 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200643 0.240838 2.00000000 :BAN00039: 39 0.215569 0.297522 2.00000000 :BAN00040: 40 0.234435 0.297522 2.00000000 :BAN00041: 41 0.267132 0.324522 2.00000000 :BAN00042: 42 0.298311 0.357581 2.00000000 :BAN00043: 43 0.304938 0.395108 2.00000000 :BAN00044: 44 0.304938 0.399567 2.00000000 :BAN00045: 45 0.357491 0.422507 1.93174544 :BAN00046: 46 0.358691 0.422507 1.90220015 :BAN00047: 47 0.379208 0.521356 0.08622576 :BAN00048: 48 0.379208 0.534134 0.07982865 :BAN00049: 49 0.464542 0.625565 0.00000000 :BAN00050: 50 0.464542 0.625565 0.00000000 :BAN00051: 51 0.662042 0.781359 0.00000000 :BAN00052: 52 0.678190 0.807575 0.00000000 :BAN00053: 53 0.712908 0.835221 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50294 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1911 0.0269 2.1227 4.3115 0.0000 1.3047 1.2670 1.1728 2.4465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1169 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.723955 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817809 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5466 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5992 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.767018 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538025 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811012 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496639 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616980 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158964516 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378796832 Ry :2S 001: 2S -59.303341558 Ry :2PP001: 2P* -51.005529709 Ry :2P 001: 2P -50.088108946 Ry :3S 001: 3S -5.971987067 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.634 0.000 0.000 -604.634 :1S 002: 1S -860.201270924 Ry :2S 002: 2S -108.334359666 Ry :2PP002: 2P* -96.690818259 Ry :2P 002: 2P -94.003546278 Ry :3S 002: 3S -13.091684234 Ry :3PP002: 3P* -9.180655195 Ry :3P 002: 3P -8.811615675 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.039 0.000 0.000 144.039 :1S 003: 1S -1169.979336692 Ry :2S 003: 2S -157.590144746 Ry :2PP003: 2P* -143.328382013 Ry :2P 003: 2P -138.300374495 Ry :3S 003: 3S -23.588844449 Ry :3PP003: 3P* -18.410066053 Ry :3P 003: 3P -17.639297979 Ry :3DD003: 3D* -8.552470930 Ry :3D 003: 3D -8.417975102 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733428539 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946799 0.000000 14883.122449 14889.069249 :RTO002: 2 38.929876 0.000000 34991.547968 35030.477844 :RTO003: 3 135.807210 0.000000 59854.015038 59989.822247 :RTO004: 4 23.398956 0.000000 439.210900 462.609857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1842700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8169999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378621 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176607 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379727 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000899 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000241 :DIS : CHARGE DISTANCE ( 0.0010257 for atom 1 spin 1) 0.0004395 :BIG check (qbig,qrms,qtot) 0.342D-03 0.425D-03 0.439D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15037 DISTAN 0.0001680 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002902 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.9907 Expected 0.0203 Next 0.0138 All 0.9906 :INFO : Bounds 0.677D-01 0.200D+00 0.726D+01 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 4.364 RED 0.991 PRED 0.020 NEXT 0.014 :INFO : DMIXM and Projections 0.677D-01 0.138D-01 :DIRP : |BROYD|= 0.827D-04 |PRATT|= 0.192D-03 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.846D-03 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379728 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727827 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.529 0.000 0.000 175.529 partial forces :FOR003: 3.ATOM 1.728 0.000 0.000 1.728 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.529 partial forces :FCA003: 3.ATOM 0.000 0.000 1.728 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.728000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.73459 *10**21 V / m**2 V20 TOT/SRF= 0.63617 -0.03340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36730 0.00000 0.00000 -0.36730 0.00000 0.00000 0.00000 -0.36730 0.00000 0.00000 -0.36730 0.00000 0.00000 0.00000 0.73459 0.00000 0.00000 0.73459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77553 *10**21 V / m**2 V20 TOT/SRF= -2.40368 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38777 0.00000 0.00000 1.38777 0.00000 0.00000 0.00000 1.38777 0.00000 0.00000 1.38777 0.00000 0.00000 0.00000 -2.77553 0.00000 0.00000 -2.77553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83211 *10**21 V / m**2 V20 TOT/SRF= -1.58665 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91605 0.00000 0.00000 0.91605 0.00000 0.00000 0.00000 0.91605 0.00000 0.00000 0.91605 0.00000 0.00000 0.00000 -1.83211 0.00000 0.00000 -1.83211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68088 *10**21 V / m**2 V20 TOT/SRF= 1.45569 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84044 0.00000 0.00000 -0.84044 0.00000 0.00000 0.00000 -0.84044 0.00000 0.00000 -0.84044 0.00000 0.00000 0.00000 1.68088 0.00000 0.00000 1.68088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.124 0.000 0.000 780.124 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.294 0.000 0.000 -142.294 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637903E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637903E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171014E-01 :DEN : DENSITY INTEGRALS = -11403.544999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45161 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45161 -0.76323 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835555 -3.4835555 -3.4788470 -3.4788470 -3.4731715 :EIG00006: -3.4721561 -2.0988197 -2.0987530 -2.0979010 -2.0978725 :EIG00011: -2.0977802 -2.0977802 -2.0977264 -2.0977264 -2.0965286 :EIG00016: -2.0965211 -2.0872415 -2.0826413 -1.3188142 -1.2844269 :EIG00021: -0.7669099 -0.7669099 -0.7626875 -0.7591677 -0.7591677 :EIG00026: -0.7488690 -0.4059654 -0.3169401 0.0156414 0.0182825 :EIG00031: 0.0182825 0.0391382 0.1086644 0.1086644 0.1356047 :EIG00036: 0.1762709 0.2073996 0.2073996 0.2525452 0.2775136 :EIG00041: 0.2775136 0.3559043 0.3927319 0.3951136 0.4223327 :EIG00046: 0.4223327 0.4389786 0.5192248 0.6255657 0.6255657 :EIG00051: 0.6770906 0.6781897 0.7129069 0.7232993 0.8581748 :EIG00056: 0.8863458 0.9141563 0.9264935 0.9314783 0.9534520 :EIG00061: 0.9534520 0.9553473 0.9752371 0.9752371 1.0668486 :EIG00066: 1.0668486 1.0899970 1.1743939 1.2648393 1.2648393 :EIG00071: 1.2708167 1.3248304 1.4001425 1.4472646 1.4522607 :EIG00076: 1.4522607 1.4640680 1.4640680 1.5429801 1.6150237 :EIG00081: 1.6231896 1.7366718 1.7366718 1.7552158 1.8074388 :EIG00086: 1.8136871 1.8136871 1.8223153 1.8753013 1.9959585 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200645 0.240839 2.00000000 :BAN00039: 39 0.215571 0.297525 2.00000000 :BAN00040: 40 0.234437 0.297525 2.00000000 :BAN00041: 41 0.267134 0.324526 2.00000000 :BAN00042: 42 0.298315 0.357584 2.00000000 :BAN00043: 43 0.304940 0.395112 2.00000000 :BAN00044: 44 0.304940 0.399569 2.00000000 :BAN00045: 45 0.357495 0.422511 1.93174130 :BAN00046: 46 0.358695 0.422511 1.90219705 :BAN00047: 47 0.379212 0.521357 0.08622876 :BAN00048: 48 0.379212 0.534134 0.07983290 :BAN00049: 49 0.464546 0.625566 0.00000000 :BAN00050: 50 0.464546 0.625566 0.00000000 :BAN00051: 51 0.662041 0.781359 0.00000000 :BAN00052: 52 0.678190 0.807575 0.00000000 :BAN00053: 53 0.712907 0.835221 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50294 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055322 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1910 0.0269 2.1227 4.3115 0.0000 1.3047 1.2670 1.1728 2.4465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1168 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.724436 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5466 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5992 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.767124 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538026 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811035 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496640 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616972 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158984506 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378798064 Ry :2S 001: 2S -59.303341320 Ry :2PP001: 2P* -51.005529717 Ry :2P 001: 2P -50.088108931 Ry :3S 001: 3S -5.971983097 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.611 0.000 0.000 -604.611 :1S 002: 1S -860.201274159 Ry :2S 002: 2S -108.334362871 Ry :2PP002: 2P* -96.690821436 Ry :2P 002: 2P -94.003549458 Ry :3S 002: 3S -13.091688424 Ry :3PP002: 3P* -9.180659377 Ry :3P 002: 3P -8.811619870 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.021 0.000 0.000 144.021 :1S 003: 1S -1169.979338507 Ry :2S 003: 2S -157.590146386 Ry :2PP003: 2P* -143.328383697 Ry :2P 003: 2P -138.300376171 Ry :3S 003: 3S -23.588845534 Ry :3PP003: 3P* -18.410067149 Ry :3P 003: 3P -17.639299064 Ry :3DD003: 3D* -8.552472054 Ry :3D 003: 3D -8.417976223 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733431735 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946759 0.000000 14883.122579 14889.069338 :RTO002: 2 38.929957 0.000000 34991.548001 35030.477958 :RTO003: 3 135.807218 0.000000 59854.015046 59989.822264 :RTO004: 4 23.398962 0.000000 439.210903 462.609865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1843017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378639 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379728 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000882 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000223 :DIS : CHARGE DISTANCE ( 0.0009959 for atom 1 spin 1) 0.0004253 :BIG check (qbig,qrms,qtot) 0.332D-03 0.411D-03 0.425D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15038 DISTAN 0.0001622 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002817 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.9683 Expected 0.0138 Next 0.0131 All 0.9707 :INFO : Bounds 0.698D-01 0.200D+00 0.763D+01 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 4.293 RED 0.968 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.698D-01 0.131D-01 :DIRP : |BROYD|= 0.578D-04 |PRATT|= 0.188D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.845D-03 ANGLE= 50.2 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893909 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379729 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727819 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.513 0.000 0.000 175.513 partial forces :FOR003: 3.ATOM 1.727 0.000 0.000 1.727 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.513 partial forces :FCA003: 3.ATOM 0.000 0.000 1.727 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.513000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.727000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.73413 *10**21 V / m**2 V20 TOT/SRF= 0.63578 -0.03340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36707 0.00000 0.00000 -0.36707 0.00000 0.00000 0.00000 -0.36707 0.00000 0.00000 -0.36707 0.00000 0.00000 0.00000 0.73413 0.00000 0.00000 0.73413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77655 *10**21 V / m**2 V20 TOT/SRF= -2.40457 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38828 0.00000 0.00000 1.38828 0.00000 0.00000 0.00000 1.38828 0.00000 0.00000 1.38828 0.00000 0.00000 0.00000 -2.77655 0.00000 0.00000 -2.77655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83228 *10**21 V / m**2 V20 TOT/SRF= -1.58680 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91614 0.00000 0.00000 0.91614 0.00000 0.00000 0.00000 0.91614 0.00000 0.00000 0.91614 0.00000 0.00000 0.00000 -1.83228 0.00000 0.00000 -1.83228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68087 *10**21 V / m**2 V20 TOT/SRF= 1.45568 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84043 0.00000 0.00000 -0.84043 0.00000 0.00000 0.00000 -0.84043 0.00000 0.00000 -0.84043 0.00000 0.00000 0.00000 1.68087 0.00000 0.00000 1.68087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.105 0.000 0.000 780.105 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.301 0.000 0.000 -142.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637911E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637911E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171015E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171015E-01 :DEN : DENSITY INTEGRALS = -11403.544864 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45160 -0.76323 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835532 -3.4835532 -3.4788447 -3.4788447 -3.4731664 :EIG00006: -3.4721510 -2.0988225 -2.0987558 -2.0979038 -2.0978753 :EIG00011: -2.0977826 -2.0977826 -2.0977288 -2.0977288 -2.0965308 :EIG00016: -2.0965233 -2.0872426 -2.0826425 -1.3188153 -1.2844281 :EIG00021: -0.7669112 -0.7669112 -0.7626884 -0.7591690 -0.7591690 :EIG00026: -0.7488699 -0.4059653 -0.3169410 0.0156403 0.0182814 :EIG00031: 0.0182814 0.0391370 0.1086632 0.1086632 0.1356058 :EIG00036: 0.1762723 0.2074018 0.2074018 0.2525479 0.2775150 :EIG00041: 0.2775150 0.3559076 0.3927342 0.3951158 0.4223356 :EIG00046: 0.4223356 0.4389810 0.5192246 0.6255662 0.6255662 :EIG00051: 0.6770905 0.6781894 0.7129060 0.7233002 0.8581741 :EIG00056: 0.8863445 0.9141552 0.9264921 0.9314795 0.9534521 :EIG00061: 0.9534521 0.9553468 0.9752366 0.9752366 1.0668479 :EIG00066: 1.0668479 1.0899969 1.1743939 1.2648390 1.2648390 :EIG00071: 1.2708167 1.3248295 1.4001428 1.4472646 1.4522619 :EIG00076: 1.4522619 1.4640673 1.4640673 1.5429816 1.6150236 :EIG00081: 1.6231898 1.7366718 1.7366718 1.7552158 1.8074385 :EIG00086: 1.8136869 1.8136869 1.8223147 1.8753018 1.9959581 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200646 0.240839 2.00000000 :BAN00039: 39 0.215573 0.297527 2.00000000 :BAN00040: 40 0.234438 0.297527 2.00000000 :BAN00041: 41 0.267135 0.324529 2.00000000 :BAN00042: 42 0.298319 0.357588 2.00000000 :BAN00043: 43 0.304941 0.395114 2.00000000 :BAN00044: 44 0.304941 0.399571 2.00000000 :BAN00045: 45 0.357498 0.422514 1.93174222 :BAN00046: 46 0.358698 0.422514 1.90220054 :BAN00047: 47 0.379216 0.521358 0.08623622 :BAN00048: 48 0.379216 0.534134 0.07984102 :BAN00049: 49 0.464549 0.625566 0.00000000 :BAN00050: 50 0.464549 0.625566 0.00000000 :BAN00051: 51 0.662040 0.781360 0.00000000 :BAN00052: 52 0.678189 0.807575 0.00000000 :BAN00053: 53 0.712906 0.835221 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50294 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1910 0.0269 2.1227 4.3115 0.0000 1.3047 1.2670 1.1729 2.4465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1168 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.725410 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817837 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5466 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5992 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.767147 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538028 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811058 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616973 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158984293 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378796512 Ry :2S 001: 2S -59.303339971 Ry :2PP001: 2P* -51.005528378 Ry :2P 001: 2P -50.088107591 Ry :3S 001: 3S -5.971979946 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.604 0.000 0.000 -604.604 :1S 002: 1S -860.201275519 Ry :2S 002: 2S -108.334364408 Ry :2PP002: 2P* -96.690822920 Ry :2P 002: 2P -94.003550949 Ry :3S 002: 3S -13.091690999 Ry :3PP002: 3P* -9.180661950 Ry :3P 002: 3P -8.811622459 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.025 0.000 0.000 144.025 :1S 003: 1S -1169.979340683 Ry :2S 003: 2S -157.590148358 Ry :2PP003: 2P* -143.328385715 Ry :2P 003: 2P -138.300378182 Ry :3S 003: 3S -23.588846916 Ry :3PP003: 3P* -18.410068539 Ry :3P 003: 3P -17.639300442 Ry :3DD003: 3D* -8.552473467 Ry :3D 003: 3D -8.417977632 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733433500 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946727 0.000000 14883.122643 14889.069370 :RTO002: 2 38.930010 0.000000 34991.548005 35030.478015 :RTO003: 3 135.807231 0.000000 59854.015068 59989.822299 :RTO004: 4 23.398965 0.000000 439.210904 462.609869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1843282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0544069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170285 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378657 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893909 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379729 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009725 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000865 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000214 :DIS : CHARGE DISTANCE ( 0.0009725 for atom 1 spin 1) 0.0004145 :BIG check (qbig,qrms,qtot) 0.324D-03 0.401D-03 0.414D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15039 DISTAN 0.0001575 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002747 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.9730 Expected 0.0131 Next 0.0117 All 0.9747 :INFO : Bounds 0.716D-01 0.200D+00 0.856D+01 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 0.973 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.716D-01 0.117D-01 :DIRP : |BROYD|= 0.624D-04 |PRATT|= 0.185D-03 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.844D-03 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176375 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379724 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.501 0.000 0.000 175.501 partial forces :FOR003: 3.ATOM 1.724 0.000 0.000 1.724 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.501 partial forces :FCA003: 3.ATOM 0.000 0.000 1.724 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.501000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.724000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.73319 *10**21 V / m**2 V20 TOT/SRF= 0.63496 -0.03339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36660 0.00000 0.00000 -0.36660 0.00000 0.00000 0.00000 -0.36660 0.00000 0.00000 -0.36660 0.00000 0.00000 0.00000 0.73319 0.00000 0.00000 0.73319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77755 *10**21 V / m**2 V20 TOT/SRF= -2.40543 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38877 0.00000 0.00000 1.38877 0.00000 0.00000 0.00000 1.38877 0.00000 0.00000 1.38877 0.00000 0.00000 0.00000 -2.77755 0.00000 0.00000 -2.77755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83258 *10**21 V / m**2 V20 TOT/SRF= -1.58706 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91629 0.00000 0.00000 0.91629 0.00000 0.00000 0.00000 0.91629 0.00000 0.00000 0.91629 0.00000 0.00000 0.00000 -1.83258 0.00000 0.00000 -1.83258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68085 *10**21 V / m**2 V20 TOT/SRF= 1.45566 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84042 0.00000 0.00000 -0.84042 0.00000 0.00000 0.00000 -0.84042 0.00000 0.00000 -0.84042 0.00000 0.00000 0.00000 1.68085 0.00000 0.00000 1.68085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.098 0.000 0.000 780.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.290 0.000 0.000 -142.290 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637933E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637933E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171016E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171016E-01 :DEN : DENSITY INTEGRALS = -11403.544782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45160 -0.76323 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835496 -3.4835496 -3.4788412 -3.4788412 -3.4731581 :EIG00006: -3.4721427 -2.0988250 -2.0987584 -2.0979063 -2.0978778 :EIG00011: -2.0977847 -2.0977847 -2.0977308 -2.0977308 -2.0965328 :EIG00016: -2.0965252 -2.0872446 -2.0826444 -1.3188169 -1.2844296 :EIG00021: -0.7669133 -0.7669133 -0.7626899 -0.7591712 -0.7591712 :EIG00026: -0.7488714 -0.4059646 -0.3169414 0.0156389 0.0182799 :EIG00031: 0.0182799 0.0391353 0.1086617 0.1086617 0.1356078 :EIG00036: 0.1762743 0.2074054 0.2074054 0.2525516 0.2775174 :EIG00041: 0.2775174 0.3559132 0.3927381 0.3951189 0.4223401 :EIG00046: 0.4223401 0.4389844 0.5192246 0.6255676 0.6255676 :EIG00051: 0.6770907 0.6781892 0.7129051 0.7233016 0.8581732 :EIG00056: 0.8863425 0.9141540 0.9264901 0.9314813 0.9534521 :EIG00061: 0.9534521 0.9553462 0.9752358 0.9752358 1.0668471 :EIG00066: 1.0668471 1.0899970 1.1743938 1.2648385 1.2648385 :EIG00071: 1.2708169 1.3248283 1.4001436 1.4472650 1.4522636 :EIG00076: 1.4522636 1.4640665 1.4640665 1.5429836 1.6150235 :EIG00081: 1.6231898 1.7366718 1.7366718 1.7552155 1.8074380 :EIG00086: 1.8136866 1.8136866 1.8223141 1.8753026 1.9959576 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200648 0.240840 2.00000000 :BAN00039: 39 0.215576 0.297530 2.00000000 :BAN00040: 40 0.234441 0.297530 2.00000000 :BAN00041: 41 0.267137 0.324533 2.00000000 :BAN00042: 42 0.298323 0.357593 2.00000000 :BAN00043: 43 0.304943 0.395117 2.00000000 :BAN00044: 44 0.304943 0.399575 2.00000000 :BAN00045: 45 0.357503 0.422518 1.93173140 :BAN00046: 46 0.358702 0.422518 1.90218979 :BAN00047: 47 0.379222 0.521359 0.08623508 :BAN00048: 48 0.379222 0.534135 0.07984374 :BAN00049: 49 0.464553 0.625568 0.00000000 :BAN00050: 50 0.464553 0.625568 0.00000000 :BAN00051: 51 0.662039 0.781360 0.00000000 :BAN00052: 52 0.678189 0.807575 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50295 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1910 0.0269 2.1227 4.3115 0.0000 1.3047 1.2670 1.1729 2.4465 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1168 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.726996 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611010.0155 0.0104 0.5467 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5993 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.767205 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1449 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811092 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496642 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616970 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158943112 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378791703 Ry :2S 001: 2S -59.303336236 Ry :2PP001: 2P* -51.005524545 Ry :2P 001: 2P -50.088103765 Ry :3S 001: 3S -5.971974889 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.606 0.000 0.000 -604.606 :1S 002: 1S -860.201277001 Ry :2S 002: 2S -108.334365919 Ry :2PP002: 2P* -96.690824407 Ry :2P 002: 2P -94.003552439 Ry :3S 002: 3S -13.091693254 Ry :3PP002: 3P* -9.180664209 Ry :3P 002: 3P -8.811624731 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.014 0.000 0.000 144.014 :1S 003: 1S -1169.979343728 Ry :2S 003: 2S -157.590151213 Ry :2PP003: 2P* -143.328388614 Ry :2P 003: 2P -138.300381074 Ry :3S 003: 3S -23.588849180 Ry :3PP003: 3P* -18.410070812 Ry :3P 003: 3P -17.639302702 Ry :3DD003: 3D* -8.552475763 Ry :3D 003: 3D -8.417979923 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733435141 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946689 0.000000 14883.122629 14889.069318 :RTO002: 2 38.930063 0.000000 34991.547974 35030.478037 :RTO003: 3 135.807257 0.000000 59854.015084 59989.822342 :RTO004: 4 23.398967 0.000000 439.210903 462.609870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1843694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8170433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378688 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176375 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379724 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009395 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005562 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000836 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000209 :DIS : CHARGE DISTANCE ( 0.0009395 for atom 1 spin 1) 0.0004000 :BIG check (qbig,qrms,qtot) 0.313D-03 0.387D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001518 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002648 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.9640 Expected 0.0117 Next 0.1385 All 0.9640 :INFO : Bounds 0.742D-01 0.200D+00 0.722D+00 0.742D-01 :DIRM : MEMORY 8/8 RESCALE 4.341 RED 0.964 PRED 0.012 NEXT 0.138 :INFO : DMIXM and Projections 0.742D-01 0.138D+00 :DIRP : |BROYD|= 0.171D-02 |PRATT|= 0.189D-03 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.615D-02 |PRATT|= 0.845D-03 ANGLE= 47.7 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893230 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174387 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379582 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.492 0.000 0.000 175.492 partial forces :FOR003: 3.ATOM 1.724 0.000 0.000 1.724 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.492 partial forces :FCA003: 3.ATOM 0.000 0.000 1.724 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.724000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40783E+00 :EFG001: EFG = 0.71251 *10**21 V / m**2 V20 TOT/SRF= 0.61705 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35625 0.00000 0.00000 -0.35625 0.00000 0.00000 0.00000 -0.35625 0.00000 0.00000 -0.35625 0.00000 0.00000 0.00000 0.71251 0.00000 0.00000 0.71251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80511 *10**21 V / m**2 V20 TOT/SRF= -2.42930 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40255 0.00000 0.00000 1.40255 0.00000 0.00000 0.00000 1.40255 0.00000 0.00000 1.40255 0.00000 0.00000 0.00000 -2.80511 0.00000 0.00000 -2.80511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.84020 *10**21 V / m**2 V20 TOT/SRF= -1.59366 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92010 0.00000 0.00000 0.92010 0.00000 0.00000 0.00000 0.92010 0.00000 0.00000 0.92010 0.00000 0.00000 0.00000 -1.84020 0.00000 0.00000 -1.84020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68047 *10**21 V / m**2 V20 TOT/SRF= 1.45533 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68047 0.00000 0.00000 1.68047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.744 0.000 0.000 779.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.951 0.000 0.000 -141.951 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035533E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431361E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638460E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638460E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171048E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171048E-01 :DEN : DENSITY INTEGRALS = -11403.541524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45146 -0.76322 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834487 -3.4834487 -3.4787402 -3.4787402 -3.4729420 :EIG00006: -3.4719265 -2.0989001 -2.0988334 -2.0979812 -2.0979526 :EIG00011: -2.0978487 -2.0978487 -2.0977949 -2.0977949 -2.0965934 :EIG00016: -2.0965859 -2.0872999 -2.0826997 -1.3188656 -1.2844787 :EIG00021: -0.7669718 -0.7669718 -0.7627351 -0.7592301 -0.7592301 :EIG00026: -0.7489161 -0.4059446 -0.3169530 0.0155959 0.0182323 :EIG00031: 0.0182323 0.0390843 0.1086142 0.1086142 0.1356582 :EIG00036: 0.1763301 0.2075044 0.2075044 0.2526579 0.2775850 :EIG00041: 0.2775850 0.3560601 0.3928424 0.3952098 0.4224621 :EIG00046: 0.4224621 0.4390827 0.5192237 0.6256062 0.6256062 :EIG00051: 0.6770948 0.6781828 0.7128806 0.7233412 0.8581464 :EIG00056: 0.8862868 0.9141187 0.9264338 0.9315295 0.9534547 :EIG00061: 0.9534547 0.9553269 0.9752137 0.9752137 1.0668226 :EIG00066: 1.0668226 1.0899991 1.1743905 1.2648251 1.2648251 :EIG00071: 1.2708207 1.3247930 1.4001667 1.4472774 1.4523076 :EIG00076: 1.4523076 1.4640439 1.4640439 1.5430371 1.6150226 :EIG00081: 1.6231903 1.7366714 1.7366714 1.7552084 1.8074222 :EIG00086: 1.8136799 1.8136799 1.8222970 1.8753244 1.9959404 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200699 0.240863 2.00000000 :BAN00039: 39 0.215662 0.297614 2.00000000 :BAN00040: 40 0.234503 0.297614 2.00000000 :BAN00041: 41 0.267202 0.324657 2.00000000 :BAN00042: 42 0.298454 0.357743 2.00000000 :BAN00043: 43 0.305003 0.395208 2.00000000 :BAN00044: 44 0.305003 0.399671 2.00000000 :BAN00045: 45 0.357643 0.422640 1.93157777 :BAN00046: 46 0.358829 0.422640 1.90207817 :BAN00047: 47 0.379386 0.521408 0.08632733 :BAN00048: 48 0.379386 0.534156 0.08001673 :BAN00049: 49 0.464668 0.625606 0.00000000 :BAN00050: 50 0.464668 0.625606 0.00000000 :BAN00051: 51 0.662004 0.781372 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712881 0.835226 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3043 1.2672 1.1730 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3705 0.2147 6.1158 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.766350 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5996 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.769311 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812073 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616816 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158074858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6318949264 = 26.2375598445 sum_i Sigma_oo(i)*n(i)/2= 82.3184367544 *n/2= 82.3260656201 :EORB -0.690030425192 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378699792 Ry :2S 001: 2S -59.303254344 Ry :2PP001: 2P* -51.005442573 Ry :2P 001: 2P -50.088021777 Ry :3S 001: 3S -5.971838254 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.504 0.000 0.000 -604.504 :1S 002: 1S -860.201336101 Ry :2S 002: 2S -108.334421944 Ry :2PP002: 2P* -96.690880423 Ry :2P 002: 2P -94.003608459 Ry :3S 002: 3S -13.091762521 Ry :3PP002: 3P* -9.180733466 Ry :3P 002: 3P -8.811694215 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.659 0.000 0.000 143.659 :1S 003: 1S -1169.979418566 Ry :2S 003: 2S -157.590222613 Ry :2PP003: 2P* -143.328460858 Ry :2P 003: 2P -138.300453179 Ry :3S 003: 3S -23.588909011 Ry :3PP003: 3P* -18.410130819 Ry :3P 003: 3P -17.639362471 Ry :3DD003: 3D* -8.552536271 Ry :3D 003: 3D -8.418040347 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733491781 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945639 0.000000 14883.122994 14889.068633 :RTO002: 2 38.931536 0.000000 34991.547708 35030.479244 :RTO003: 3 135.807939 0.000000 59854.015290 59989.823229 :RTO004: 4 23.399028 0.000000 439.210903 462.609931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854735 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379513 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893230 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174387 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379582 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000389 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000220 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000062 :DIS : CHARGE DISTANCE ( 0.0001071 for atom 1 spin 1) 0.0000435 :BIG check (qbig,qrms,qtot) 0.357D-04 0.411D-04 0.435D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15091 DISTAN 0.0000231 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000336 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.1402 Expected 0.1385 Next 0.9897 All 0.1283 :INFO : Bounds 0.148D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.294 RED 0.140 PRED 0.138 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.626D-04 |PRATT|= 0.388D-04 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.148D-03 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532662 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.240 0.000 0.000 175.240 partial forces :FOR003: 3.ATOM 1.708 0.000 0.000 1.708 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.240 partial forces :FCA003: 3.ATOM 0.000 0.000 1.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.240000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40783E+00 :EFG001: EFG = 0.71222 *10**21 V / m**2 V20 TOT/SRF= 0.61680 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35611 0.00000 0.00000 -0.35611 0.00000 0.00000 0.00000 -0.35611 0.00000 0.00000 -0.35611 0.00000 0.00000 0.00000 0.71222 0.00000 0.00000 0.71222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80412 *10**21 V / m**2 V20 TOT/SRF= -2.42844 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40206 0.00000 0.00000 1.40206 0.00000 0.00000 0.00000 1.40206 0.00000 0.00000 1.40206 0.00000 0.00000 0.00000 -2.80412 0.00000 0.00000 -2.80412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83992 *10**21 V / m**2 V20 TOT/SRF= -1.59341 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91996 0.00000 0.00000 0.91996 0.00000 0.00000 0.00000 0.91996 0.00000 0.00000 0.91996 0.00000 0.00000 0.00000 -1.83992 0.00000 0.00000 -1.83992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68047 *10**21 V / m**2 V20 TOT/SRF= 1.45533 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68047 0.00000 0.00000 1.68047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.709 0.000 0.000 779.709 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.937 0.000 0.000 -141.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035651E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638455E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638455E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171043E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171043E-01 :DEN : DENSITY INTEGRALS = -11403.541466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45146 -0.76322 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834454 -3.4834454 -3.4787370 -3.4787370 -3.4729401 :EIG00006: -3.4719246 -2.0988986 -2.0988320 -2.0979797 -2.0979512 :EIG00011: -2.0978478 -2.0978478 -2.0977940 -2.0977940 -2.0965926 :EIG00016: -2.0965851 -2.0873014 -2.0827012 -1.3188686 -1.2844817 :EIG00021: -0.7669733 -0.7669733 -0.7627365 -0.7592316 -0.7592316 :EIG00026: -0.7489176 -0.4059421 -0.3169506 0.0155935 0.0182293 :EIG00031: 0.0182293 0.0390815 0.1086112 0.1086112 0.1356597 :EIG00036: 0.1763321 0.2075071 0.2075071 0.2526612 0.2775878 :EIG00041: 0.2775878 0.3560628 0.3928445 0.3952132 0.4224646 :EIG00046: 0.4224646 0.4390862 0.5192243 0.6256084 0.6256084 :EIG00051: 0.6770954 0.6781835 0.7128814 0.7233434 0.8581459 :EIG00056: 0.8862855 0.9141182 0.9264329 0.9315307 0.9534553 :EIG00061: 0.9534553 0.9553259 0.9752136 0.9752136 1.0668226 :EIG00066: 1.0668226 1.0899999 1.1743901 1.2648250 1.2648250 :EIG00071: 1.2708213 1.3247926 1.4001686 1.4472794 1.4523086 :EIG00076: 1.4523086 1.4640437 1.4640437 1.5430387 1.6150234 :EIG00081: 1.6231901 1.7366719 1.7366719 1.7552072 1.8074221 :EIG00086: 1.8136803 1.8136803 1.8222971 1.8753257 1.9959402 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200701 0.240865 2.00000000 :BAN00039: 39 0.215664 0.297616 2.00000000 :BAN00040: 40 0.234505 0.297616 2.00000000 :BAN00041: 41 0.267205 0.324660 2.00000000 :BAN00042: 42 0.298457 0.357746 2.00000000 :BAN00043: 43 0.305005 0.395211 2.00000000 :BAN00044: 44 0.305005 0.399673 2.00000000 :BAN00045: 45 0.357645 0.422642 1.93157743 :BAN00046: 46 0.358831 0.422642 1.90207786 :BAN00047: 47 0.379388 0.521410 0.08632752 :BAN00048: 48 0.379388 0.534157 0.08001719 :BAN00049: 49 0.464671 0.625608 0.00000000 :BAN00050: 50 0.464671 0.625608 0.00000000 :BAN00051: 51 0.662004 0.781373 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712881 0.835227 0.00000000 Energy to separate low and high energystates: -0.04897 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053780 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3012 1.2690 1.1747 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3707 0.2146 6.1153 0.3394 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.955496 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.745560 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806993 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496689 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616541 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155934381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378705881 Ry :2S 001: 2S -59.303255554 Ry :2PP001: 2P* -51.005444401 Ry :2P 001: 2P -50.088023550 Ry :3S 001: 3S -5.971835477 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.494 0.000 0.000 -604.494 :1S 002: 1S -860.201339408 Ry :2S 002: 2S -108.334424303 Ry :2PP002: 2P* -96.690882985 Ry :2P 002: 2P -94.003610994 Ry :3S 002: 3S -13.091761546 Ry :3PP002: 3P* -9.180732469 Ry :3P 002: 3P -8.811693156 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.660 0.000 0.000 143.660 :1S 003: 1S -1169.979417451 Ry :2S 003: 2S -157.590222099 Ry :2PP003: 2P* -143.328460208 Ry :2P 003: 2P -138.300452551 Ry :3S 003: 3S -23.588910171 Ry :3PP003: 3P* -18.410131953 Ry :3P 003: 3P -17.639363637 Ry :3DD003: 3D* -8.552537334 Ry :3D 003: 3D -8.418041422 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733494209 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945979 0.000000 14883.123145 14889.069125 :RTO002: 2 38.932826 0.000000 34991.547772 35030.480598 :RTO003: 3 135.808557 0.000000 59854.015268 59989.823826 :RTO004: 4 23.399064 0.000000 439.210903 462.609967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177627 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379921 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532662 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000356 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000127 :DIS : CHARGE DISTANCE ( 0.0004674 for atom 1 spin 1) 0.0002034 :BIG check (qbig,qrms,qtot) 0.156D-03 0.196D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15088 DISTAN 0.0001495 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002673 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 7.2444 Expected 0.9897 Next 0.1227 All 7.8577 :INFO : Bounds 0.505D-01 0.200D+00 0.815D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.297 RED 7.244 PRED 0.990 NEXT 0.123 :INFO : DMIXM and Projections 0.505D-01 0.123D+00 :DIRP : |BROYD|= 0.395D-04 |PRATT|= 0.125D-03 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.580D-03 ANGLE= 66.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379581 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.215 0.000 0.000 175.215 partial forces :FOR003: 3.ATOM 1.723 0.000 0.000 1.723 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.215 partial forces :FCA003: 3.ATOM 0.000 0.000 1.723 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.215000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.723000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40783E+00 :EFG001: EFG = 0.71325 *10**21 V / m**2 V20 TOT/SRF= 0.61769 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35662 0.00000 0.00000 -0.35662 0.00000 0.00000 0.00000 -0.35662 0.00000 0.00000 -0.35662 0.00000 0.00000 0.00000 0.71325 0.00000 0.00000 0.71325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.80424 *10**21 V / m**2 V20 TOT/SRF= -2.42854 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40212 0.00000 0.00000 1.40212 0.00000 0.00000 0.00000 1.40212 0.00000 0.00000 1.40212 0.00000 0.00000 0.00000 -2.80424 0.00000 0.00000 -2.80424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83993 *10**21 V / m**2 V20 TOT/SRF= -1.59343 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91997 0.00000 0.00000 0.91997 0.00000 0.00000 0.00000 0.91997 0.00000 0.00000 0.91997 0.00000 0.00000 0.00000 -1.83993 0.00000 0.00000 -1.83993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68049 *10**21 V / m**2 V20 TOT/SRF= 1.45535 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68049 0.00000 0.00000 1.68049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.729 0.000 0.000 779.729 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.940 0.000 0.000 -141.940 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431454E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431454E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638448E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638448E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171046E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171046E-01 :DEN : DENSITY INTEGRALS = -11403.541517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45146 -0.76322 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834478 -3.4834478 -3.4787393 -3.4787393 -3.4729452 :EIG00006: -3.4719297 -2.0988985 -2.0988319 -2.0979796 -2.0979511 :EIG00011: -2.0978477 -2.0978477 -2.0977939 -2.0977939 -2.0965925 :EIG00016: -2.0965850 -2.0872999 -2.0826997 -1.3188665 -1.2844796 :EIG00021: -0.7669717 -0.7669717 -0.7627353 -0.7592299 -0.7592299 :EIG00026: -0.7489163 -0.4059437 -0.3169516 0.0155953 0.0182314 :EIG00031: 0.0182314 0.0390836 0.1086133 0.1086133 0.1356581 :EIG00036: 0.1763306 0.2075042 0.2075042 0.2526587 0.2775854 :EIG00041: 0.2775854 0.3560588 0.3928415 0.3952110 0.4224614 :EIG00046: 0.4224614 0.4390839 0.5192240 0.6256067 0.6256067 :EIG00051: 0.6770949 0.6781831 0.7128812 0.7233420 0.8581465 :EIG00056: 0.8862870 0.9141189 0.9264342 0.9315293 0.9534550 :EIG00061: 0.9534550 0.9553265 0.9752139 0.9752139 1.0668229 :EIG00066: 1.0668229 1.0899993 1.1743903 1.2648252 1.2648252 :EIG00071: 1.2708209 1.3247932 1.4001674 1.4472782 1.4523074 :EIG00076: 1.4523074 1.4640441 1.4640441 1.5430369 1.6150231 :EIG00081: 1.6231901 1.7366716 1.7366716 1.7552080 1.8074223 :EIG00086: 1.8136802 1.8136802 1.8222973 1.8753246 1.9959404 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200700 0.240864 2.00000000 :BAN00039: 39 0.215662 0.297614 2.00000000 :BAN00040: 40 0.234503 0.297614 2.00000000 :BAN00041: 41 0.267203 0.324657 2.00000000 :BAN00042: 42 0.298454 0.357742 2.00000000 :BAN00043: 43 0.305003 0.395209 2.00000000 :BAN00044: 44 0.305003 0.399671 2.00000000 :BAN00045: 45 0.357642 0.422639 1.93158049 :BAN00046: 46 0.358828 0.422639 1.90208012 :BAN00047: 47 0.379384 0.521408 0.08632675 :BAN00048: 48 0.379384 0.534156 0.08001265 :BAN00049: 49 0.464668 0.625607 0.00000000 :BAN00050: 50 0.464668 0.625607 0.00000000 :BAN00051: 51 0.662005 0.781372 0.00000000 :BAN00052: 52 0.678183 0.807568 0.00000000 :BAN00053: 53 0.712881 0.835226 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3012 1.2690 1.1747 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3707 0.2146 6.1153 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.954591 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5999 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.745467 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538153 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806975 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496688 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616560 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155980872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378705332 Ry :2S 001: 2S -59.303256527 Ry :2PP001: 2P* -51.005445169 Ry :2P 001: 2P -50.088024337 Ry :3S 001: 3S -5.971838691 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.496 0.000 0.000 -604.496 :1S 002: 1S -860.201337933 Ry :2S 002: 2S -108.334423090 Ry :2PP002: 2P* -96.690881713 Ry :2P 002: 2P -94.003609730 Ry :3S 002: 3S -13.091761389 Ry :3PP002: 3P* -9.180732319 Ry :3P 002: 3P -8.811693027 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.656 0.000 0.000 143.656 :1S 003: 1S -1169.979416363 Ry :2S 003: 2S -157.590220870 Ry :2PP003: 2P* -143.328459013 Ry :2P 003: 2P -138.300451351 Ry :3S 003: 3S -23.588908540 Ry :3PP003: 3P* -18.410130330 Ry :3P 003: 3P -17.639362008 Ry :3DD003: 3D* -8.552535733 Ry :3D 003: 3D -8.418039818 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733492546 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945999 0.000000 14883.123085 14889.069083 :RTO002: 2 38.932823 0.000000 34991.547773 35030.480595 :RTO003: 3 135.808537 0.000000 59854.015257 59989.823793 :RTO004: 4 23.399064 0.000000 439.210904 462.609968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177571 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379902 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379581 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004608 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002920 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000350 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000127 :DIS : CHARGE DISTANCE ( 0.0004608 for atom 1 spin 1) 0.0002001 :BIG check (qbig,qrms,qtot) 0.154D-03 0.193D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15088 DISTAN 0.0001477 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002655 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9907 Expected 0.1227 Next 0.0796 All 0.9929 :INFO : Bounds 0.509D-01 0.200D+00 0.126D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.307 RED 0.991 PRED 0.123 NEXT 0.080 :INFO : DMIXM and Projections 0.509D-01 0.796D-01 :DIRP : |BROYD|= 0.359D-03 |PRATT|= 0.125D-03 ANGLE= 97.9 DEGREES :DIRB : |BROYD|= 0.992D-03 |PRATT|= 0.580D-03 ANGLE= 108.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174512 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379586 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.233 0.000 0.000 175.233 partial forces :FOR003: 3.ATOM 1.716 0.000 0.000 1.716 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.233 partial forces :FCA003: 3.ATOM 0.000 0.000 1.716 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.233000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.716000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.70662 *10**21 V / m**2 V20 TOT/SRF= 0.61195 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35331 0.00000 0.00000 -0.35331 0.00000 0.00000 0.00000 -0.35331 0.00000 0.00000 -0.35331 0.00000 0.00000 0.00000 0.70662 0.00000 0.00000 0.70662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80048 *10**21 V / m**2 V20 TOT/SRF= -2.42529 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40024 0.00000 0.00000 1.40024 0.00000 0.00000 0.00000 1.40024 0.00000 0.00000 1.40024 0.00000 0.00000 0.00000 -2.80048 0.00000 0.00000 -2.80048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83893 *10**21 V / m**2 V20 TOT/SRF= -1.59256 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91946 0.00000 0.00000 0.91946 0.00000 0.00000 0.00000 0.91946 0.00000 0.00000 0.91946 0.00000 0.00000 0.00000 -1.83893 0.00000 0.00000 -1.83893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68034 *10**21 V / m**2 V20 TOT/SRF= 1.45522 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68034 0.00000 0.00000 1.68034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.629 0.000 0.000 779.629 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.950 0.000 0.000 -141.950 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431397E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638444E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638444E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171019E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171019E-01 :DEN : DENSITY INTEGRALS = -11403.541112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45146 -0.76323 v5,v5c,v5x -0.36609 0.32800 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834429 -3.4834429 -3.4787344 -3.4787344 -3.4729283 :EIG00006: -3.4719128 -2.0988933 -2.0988266 -2.0979745 -2.0979460 :EIG00011: -2.0978439 -2.0978439 -2.0977901 -2.0977901 -2.0965891 :EIG00016: -2.0965815 -2.0873065 -2.0827061 -1.3188786 -1.2844918 :EIG00021: -0.7669786 -0.7669786 -0.7627403 -0.7592367 -0.7592367 :EIG00026: -0.7489214 -0.4059337 -0.3169427 0.0155853 0.0182192 :EIG00031: 0.0182192 0.0390722 0.1086014 0.1086014 0.1356651 :EIG00036: 0.1763352 0.2075163 0.2075163 0.2526656 0.2775969 :EIG00041: 0.2775969 0.3560750 0.3928536 0.3952155 0.4224729 :EIG00046: 0.4224729 0.4390889 0.5192261 0.6256157 0.6256157 :EIG00051: 0.6770980 0.6781862 0.7128849 0.7233480 0.8581450 :EIG00056: 0.8862805 0.9141170 0.9264293 0.9315354 0.9534571 :EIG00061: 0.9534571 0.9553231 0.9752139 0.9752139 1.0668229 :EIG00066: 1.0668229 1.0900038 1.1743887 1.2648243 1.2648243 :EIG00071: 1.2708236 1.3247924 1.4001738 1.4472866 1.4523125 :EIG00076: 1.4523125 1.4640428 1.4640428 1.5430454 1.6150260 :EIG00081: 1.6231896 1.7366742 1.7366742 1.7552019 1.8074223 :EIG00086: 1.8136815 1.8136815 1.8222982 1.8753319 1.9959405 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200708 0.240873 2.00000000 :BAN00039: 39 0.215673 0.297623 2.00000000 :BAN00040: 40 0.234511 0.297623 2.00000000 :BAN00041: 41 0.267213 0.324666 2.00000000 :BAN00042: 42 0.298465 0.357758 2.00000000 :BAN00043: 43 0.305010 0.395214 2.00000000 :BAN00044: 44 0.305010 0.399682 2.00000000 :BAN00045: 45 0.357654 0.422651 1.93157207 :BAN00046: 46 0.358839 0.422651 1.90207325 :BAN00047: 47 0.379397 0.521415 0.08633006 :BAN00048: 48 0.379397 0.534160 0.08002461 :BAN00049: 49 0.464677 0.625616 0.00000000 :BAN00050: 50 0.464677 0.625616 0.00000000 :BAN00051: 51 0.662006 0.781376 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835229 0.00000000 Energy to separate low and high energystates: -0.04897 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3011 1.2690 1.1748 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3707 0.2146 6.1153 0.3394 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.958377 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5999 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.745915 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807030 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496693 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616421 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155803990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378728980 Ry :2S 001: 2S -59.303264611 Ry :2PP001: 2P* -51.005455236 Ry :2P 001: 2P -50.088034224 Ry :3S 001: 3S -5.971830118 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.511 0.000 0.000 -604.511 :1S 002: 1S -860.201347015 Ry :2S 002: 2S -108.334430010 Ry :2PP002: 2P* -96.690889173 Ry :2P 002: 2P -94.003617118 Ry :3S 002: 3S -13.091757489 Ry :3PP002: 3P* -9.180728354 Ry :3P 002: 3P -8.811688855 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.731 0.000 0.000 143.731 :1S 003: 1S -1169.979416057 Ry :2S 003: 2S -157.590222271 Ry :2PP003: 2P* -143.328459998 Ry :2P 003: 2P -138.300452404 Ry :3S 003: 3S -23.588914949 Ry :3PP003: 3P* -18.410136650 Ry :3P 003: 3P -17.639368415 Ry :3DD003: 3D* -8.552541806 Ry :3D 003: 3D -8.418045923 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733500441 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945943 0.000000 14883.123673 14889.069616 :RTO002: 2 38.932722 0.000000 34991.547836 35030.480559 :RTO003: 3 135.808627 0.000000 59854.015323 59989.823950 :RTO004: 4 23.399057 0.000000 439.210900 462.609957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379967 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174512 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379586 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002815 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000323 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0004783 for atom 1 spin 1) 0.0002019 :BIG check (qbig,qrms,qtot) 0.159D-03 0.197D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15079 DISTAN 0.0001538 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002775 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 1.0433 Expected 0.0796 Next 0.0507 All 1.0452 :INFO : Bounds 0.487D-01 0.200D+00 0.197D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.316 RED 1.043 PRED 0.080 NEXT 0.051 :INFO : DMIXM and Projections 0.487D-01 0.507D-01 :DIRP : |BROYD|= 0.957D-04 |PRATT|= 0.125D-03 ANGLE= 122.6 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.580D-03 ANGLE= 120.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379592 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720458 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.118 0.000 0.000 175.118 partial forces :FOR003: 3.ATOM 1.781 0.000 0.000 1.781 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.118 partial forces :FCA003: 3.ATOM 0.000 0.000 1.781 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.118000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.781000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.70390 *10**21 V / m**2 V20 TOT/SRF= 0.60959 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35195 0.00000 0.00000 -0.35195 0.00000 0.00000 0.00000 -0.35195 0.00000 0.00000 -0.35195 0.00000 0.00000 0.00000 0.70390 0.00000 0.00000 0.70390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80082 *10**21 V / m**2 V20 TOT/SRF= -2.42559 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40041 0.00000 0.00000 1.40041 0.00000 0.00000 0.00000 1.40041 0.00000 0.00000 1.40041 0.00000 0.00000 0.00000 -2.80082 0.00000 0.00000 -2.80082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83883 *10**21 V / m**2 V20 TOT/SRF= -1.59247 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91941 0.00000 0.00000 0.91941 0.00000 0.00000 0.00000 0.91941 0.00000 0.00000 0.91941 0.00000 0.00000 0.00000 -1.83883 0.00000 0.00000 -1.83883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68028 *10**21 V / m**2 V20 TOT/SRF= 1.45517 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68028 0.00000 0.00000 1.68028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.654 0.000 0.000 779.654 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.984 0.000 0.000 -141.984 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431217E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638445E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638445E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171011E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171011E-01 :DEN : DENSITY INTEGRALS = -11403.540446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45145 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834471 -3.4834471 -3.4787387 -3.4787387 -3.4729235 :EIG00006: -3.4719079 -2.0988977 -2.0988311 -2.0979790 -2.0979504 :EIG00011: -2.0978482 -2.0978482 -2.0977944 -2.0977944 -2.0965933 :EIG00016: -2.0965858 -2.0873078 -2.0827074 -1.3188809 -1.2844941 :EIG00021: -0.7669801 -0.7669801 -0.7627411 -0.7592382 -0.7592382 :EIG00026: -0.7489222 -0.4059333 -0.3169434 0.0155833 0.0182170 :EIG00031: 0.0182170 0.0390700 0.1085991 0.1085991 0.1356661 :EIG00036: 0.1763341 0.2075181 0.2075181 0.2526636 0.2775980 :EIG00041: 0.2775980 0.3560787 0.3928559 0.3952114 0.4224747 :EIG00046: 0.4224747 0.4390850 0.5192253 0.6256155 0.6256155 :EIG00051: 0.6770983 0.6781863 0.7128851 0.7233467 0.8581444 :EIG00056: 0.8862788 0.9141159 0.9264279 0.9315371 0.9534572 :EIG00061: 0.9534572 0.9553223 0.9752136 0.9752136 1.0668222 :EIG00066: 1.0668222 1.0900049 1.1743881 1.2648235 1.2648235 :EIG00071: 1.2708232 1.3247919 1.4001736 1.4472877 1.4523138 :EIG00076: 1.4523138 1.4640419 1.4640419 1.5430472 1.6150262 :EIG00081: 1.6231896 1.7366746 1.7366746 1.7552005 1.8074221 :EIG00086: 1.8136810 1.8136810 1.8222982 1.8753338 1.9959402 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200708 0.240873 2.00000000 :BAN00039: 39 0.215674 0.297624 2.00000000 :BAN00040: 40 0.234510 0.297624 2.00000000 :BAN00041: 41 0.267214 0.324665 2.00000000 :BAN00042: 42 0.298466 0.357762 2.00000000 :BAN00043: 43 0.305010 0.395209 2.00000000 :BAN00044: 44 0.305010 0.399684 2.00000000 :BAN00045: 45 0.357656 0.422652 1.93156736 :BAN00046: 46 0.358840 0.422652 1.90206902 :BAN00047: 47 0.379399 0.521415 0.08633296 :BAN00048: 48 0.379399 0.534159 0.08003066 :BAN00049: 49 0.464676 0.625616 0.00000000 :BAN00050: 50 0.464676 0.625616 0.00000000 :BAN00051: 51 0.662006 0.781376 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835229 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3011 1.2690 1.1748 2.4445 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3707 0.2146 6.1153 0.3394 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.961219 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.745886 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538160 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807060 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616411 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155947440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378746187 Ry :2S 001: 2S -59.303276587 Ry :2PP001: 2P* -51.005467973 Ry :2P 001: 2P -50.088046891 Ry :3S 001: 3S -5.971831742 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.548 0.000 0.000 -604.548 :1S 002: 1S -860.201353744 Ry :2S 002: 2S -108.334436192 Ry :2PP002: 2P* -96.690895456 Ry :2P 002: 2P -94.003623388 Ry :3S 002: 3S -13.091762024 Ry :3PP002: 3P* -9.180732867 Ry :3P 002: 3P -8.811693331 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.771 0.000 0.000 143.771 :1S 003: 1S -1169.979415801 Ry :2S 003: 2S -157.590222362 Ry :2PP003: 2P* -143.328460006 Ry :2P 003: 2P -138.300452425 Ry :3S 003: 3S -23.588916027 Ry :3PP003: 3P* -18.410137710 Ry :3P 003: 3P -17.639369493 Ry :3DD003: 3D* -8.552542822 Ry :3D 003: 3D -8.418046945 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733502742 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945903 0.000000 14883.123988 14889.069891 :RTO002: 2 38.932793 0.000000 34991.547866 35030.480658 :RTO003: 3 135.808636 0.000000 59854.015346 59989.823982 :RTO004: 4 23.399058 0.000000 439.210901 462.609959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177646 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379973 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379592 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000318 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0005048 for atom 1 spin 1) 0.0002119 :BIG check (qbig,qrms,qtot) 0.168D-03 0.207D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15077 DISTAN 0.0001589 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002846 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 1.0295 Expected 0.0507 Next 0.0435 All 1.0261 :INFO : Bounds 0.474D-01 0.200D+00 0.230D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 1.030 PRED 0.051 NEXT 0.043 :INFO : DMIXM and Projections 0.474D-01 0.435D-01 :DIRP : |BROYD|= 0.663D-04 |PRATT|= 0.126D-03 ANGLE= 130.7 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.580D-03 ANGLE= 126.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379597 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.106 0.000 0.000 175.106 partial forces :FOR003: 3.ATOM 1.787 0.000 0.000 1.787 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.106 partial forces :FCA003: 3.ATOM 0.000 0.000 1.787 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.106000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.787000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.70177 *10**21 V / m**2 V20 TOT/SRF= 0.60775 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35089 0.00000 0.00000 -0.35089 0.00000 0.00000 0.00000 -0.35089 0.00000 0.00000 -0.35089 0.00000 0.00000 0.00000 0.70177 0.00000 0.00000 0.70177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80166 *10**21 V / m**2 V20 TOT/SRF= -2.42631 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40083 0.00000 0.00000 1.40083 0.00000 0.00000 0.00000 1.40083 0.00000 0.00000 1.40083 0.00000 0.00000 0.00000 -2.80166 0.00000 0.00000 -2.80166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83894 *10**21 V / m**2 V20 TOT/SRF= -1.59257 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91947 0.00000 0.00000 0.91947 0.00000 0.00000 0.00000 0.91947 0.00000 0.00000 0.91947 0.00000 0.00000 0.00000 -1.83894 0.00000 0.00000 -1.83894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68024 *10**21 V / m**2 V20 TOT/SRF= 1.45513 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 1.68024 0.00000 0.00000 1.68024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.700 0.000 0.000 779.700 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.039 0.000 0.000 -142.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638449E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638449E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171008E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171008E-01 :DEN : DENSITY INTEGRALS = -11403.540022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45146 -0.76323 v5,v5c,v5x -0.36609 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834518 -3.4834518 -3.4787435 -3.4787435 -3.4729197 :EIG00006: -3.4719041 -2.0989018 -2.0988352 -2.0979831 -2.0979545 :EIG00011: -2.0978519 -2.0978519 -2.0977981 -2.0977981 -2.0965969 :EIG00016: -2.0965894 -2.0873078 -2.0827075 -1.3188805 -1.2844938 :EIG00021: -0.7669803 -0.7669803 -0.7627410 -0.7592384 -0.7592384 :EIG00026: -0.7489220 -0.4059346 -0.3169454 0.0155833 0.0182173 :EIG00031: 0.0182173 0.0390702 0.1085995 0.1085995 0.1356660 :EIG00036: 0.1763320 0.2075181 0.2075181 0.2526603 0.2775974 :EIG00041: 0.2775974 0.3560806 0.3928571 0.3952065 0.4224749 :EIG00046: 0.4224749 0.4390802 0.5192243 0.6256144 0.6256144 :EIG00051: 0.6770983 0.6781859 0.7128848 0.7233444 0.8581442 :EIG00056: 0.8862784 0.9141154 0.9264273 0.9315377 0.9534568 :EIG00061: 0.9534568 0.9553225 0.9752135 0.9752135 1.0668217 :EIG00066: 1.0668217 1.0900053 1.1743878 1.2648230 1.2648230 :EIG00071: 1.2708225 1.3247917 1.4001724 1.4472872 1.4523142 :EIG00076: 1.4523142 1.4640414 1.4640414 1.5430476 1.6150258 :EIG00081: 1.6231899 1.7366746 1.7366746 1.7552002 1.8074220 :EIG00086: 1.8136803 1.8136803 1.8222983 1.8753345 1.9959400 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200706 0.240871 2.00000000 :BAN00039: 39 0.215674 0.297624 2.00000000 :BAN00040: 40 0.234509 0.297624 2.00000000 :BAN00041: 41 0.267213 0.324663 2.00000000 :BAN00042: 42 0.298466 0.357764 2.00000000 :BAN00043: 43 0.305010 0.395205 2.00000000 :BAN00044: 44 0.305010 0.399685 2.00000000 :BAN00045: 45 0.357656 0.422653 1.93156596 :BAN00046: 46 0.358841 0.422653 1.90206907 :BAN00047: 47 0.379399 0.521414 0.08633767 :BAN00048: 48 0.379399 0.534157 0.08003766 :BAN00049: 49 0.464674 0.625614 0.00000000 :BAN00050: 50 0.464674 0.625614 0.00000000 :BAN00051: 51 0.662005 0.781376 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835228 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053761 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3011 1.2691 1.1748 2.4445 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1153 0.3394 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.963866 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.745772 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538160 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807080 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616430 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156070642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378754965 Ry :2S 001: 2S -59.303284064 Ry :2PP001: 2P* -51.005475681 Ry :2P 001: 2P -50.088054577 Ry :3S 001: 3S -5.971833942 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.586 0.000 0.000 -604.586 :1S 002: 1S -860.201356498 Ry :2S 002: 2S -108.334439145 Ry :2PP002: 2P* -96.690898354 Ry :2P 002: 2P -94.003626292 Ry :3S 002: 3S -13.091765914 Ry :3PP002: 3P* -9.180736756 Ry :3P 002: 3P -8.811697234 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.818 0.000 0.000 143.818 :1S 003: 1S -1169.979416206 Ry :2S 003: 2S -157.590222691 Ry :2PP003: 2P* -143.328460349 Ry :2P 003: 2P -138.300452766 Ry :3S 003: 3S -23.588916185 Ry :3PP003: 3P* -18.410137871 Ry :3P 003: 3P -17.639369649 Ry :3DD003: 3D* -8.552542986 Ry :3D 003: 3D -8.418047108 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733502897 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945877 0.000000 14883.124132 14889.070009 :RTO002: 2 38.932867 0.000000 34991.547838 35030.480705 :RTO003: 3 135.808633 0.000000 59854.015377 59989.824010 :RTO004: 4 23.399059 0.000000 439.210902 462.609961 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379972 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379597 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000315 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000161 :DIS : CHARGE DISTANCE ( 0.0005243 for atom 1 spin 1) 0.0002199 :BIG check (qbig,qrms,qtot) 0.175D-03 0.215D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15077 DISTAN 0.0001632 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002905 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 1.0238 Expected 0.0435 Next 0.0366 All 1.0209 :INFO : Bounds 0.465D-01 0.200D+00 0.274D+01 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 4.332 RED 1.024 PRED 0.043 NEXT 0.037 :INFO : DMIXM and Projections 0.465D-01 0.366D-01 :DIRP : |BROYD|= 0.100D-03 |PRATT|= 0.127D-03 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.282D-03 |PRATT|= 0.580D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174398 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379587 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.114 0.000 0.000 175.114 partial forces :FOR003: 3.ATOM 1.779 0.000 0.000 1.779 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.114 partial forces :FCA003: 3.ATOM 0.000 0.000 1.779 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.779000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.70580 *10**21 V / m**2 V20 TOT/SRF= 0.61124 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35290 0.00000 0.00000 -0.35290 0.00000 0.00000 0.00000 -0.35290 0.00000 0.00000 -0.35290 0.00000 0.00000 0.00000 0.70580 0.00000 0.00000 0.70580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80116 *10**21 V / m**2 V20 TOT/SRF= -2.42588 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40058 0.00000 0.00000 1.40058 0.00000 0.00000 0.00000 1.40058 0.00000 0.00000 1.40058 0.00000 0.00000 0.00000 -2.80116 0.00000 0.00000 -2.80116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83866 *10**21 V / m**2 V20 TOT/SRF= -1.59233 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91933 0.00000 0.00000 0.91933 0.00000 0.00000 0.00000 0.91933 0.00000 0.00000 0.91933 0.00000 0.00000 0.00000 -1.83866 0.00000 0.00000 -1.83866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68031 *10**21 V / m**2 V20 TOT/SRF= 1.45519 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68031 0.00000 0.00000 1.68031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.625 0.000 0.000 779.625 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.891 0.000 0.000 -141.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431231E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431231E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638439E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638439E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171012E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171012E-01 :DEN : DENSITY INTEGRALS = -11403.539901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45145 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834456 -3.4834456 -3.4787373 -3.4787373 -3.4729281 :EIG00006: -3.4719126 -2.0989011 -2.0988345 -2.0979824 -2.0979538 :EIG00011: -2.0978518 -2.0978518 -2.0977980 -2.0977980 -2.0965970 :EIG00016: -2.0965895 -2.0873090 -2.0827086 -1.3188836 -1.2844969 :EIG00021: -0.7669812 -0.7669812 -0.7627425 -0.7592393 -0.7592393 :EIG00026: -0.7489236 -0.4059323 -0.3169431 0.0155811 0.0182143 :EIG00031: 0.0182143 0.0390674 0.1085964 0.1085964 0.1356662 :EIG00036: 0.1763358 0.2075183 0.2075183 0.2526669 0.2775987 :EIG00041: 0.2775987 0.3560766 0.3928540 0.3952141 0.4224747 :EIG00046: 0.4224747 0.4390879 0.5192252 0.6256149 0.6256149 :EIG00051: 0.6770975 0.6781863 0.7128846 0.7233479 0.8581435 :EIG00056: 0.8862776 0.9141147 0.9264269 0.9315376 0.9534577 :EIG00061: 0.9534577 0.9553208 0.9752133 0.9752133 1.0668217 :EIG00066: 1.0668217 1.0900045 1.1743877 1.2648232 1.2648232 :EIG00071: 1.2708230 1.3247909 1.4001745 1.4472887 1.4523147 :EIG00076: 1.4523147 1.4640410 1.4640410 1.5430480 1.6150263 :EIG00081: 1.6231893 1.7366747 1.7366747 1.7551996 1.8074218 :EIG00086: 1.8136809 1.8136809 1.8222975 1.8753339 1.9959393 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200709 0.240874 2.00000000 :BAN00039: 39 0.215675 0.297626 2.00000000 :BAN00040: 40 0.234511 0.297626 2.00000000 :BAN00041: 41 0.267215 0.324667 2.00000000 :BAN00042: 42 0.298467 0.357760 2.00000000 :BAN00043: 43 0.305009 0.395212 2.00000000 :BAN00044: 44 0.305009 0.399682 2.00000000 :BAN00045: 45 0.357655 0.422652 1.93156918 :BAN00046: 46 0.358840 0.422652 1.90206945 :BAN00047: 47 0.379398 0.521415 0.08633313 :BAN00048: 48 0.379398 0.534159 0.08002824 :BAN00049: 49 0.464677 0.625615 0.00000000 :BAN00050: 50 0.464677 0.625615 0.00000000 :BAN00051: 51 0.662005 0.781376 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835229 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053764 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3011 1.2690 1.1748 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1153 0.3394 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.959396 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.746033 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538160 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807055 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616386 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156070405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378760046 Ry :2S 001: 2S -59.303285467 Ry :2PP001: 2P* -51.005477583 Ry :2P 001: 2P -50.088056435 Ry :3S 001: 3S -5.971832608 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.527 0.000 0.000 -604.527 :1S 002: 1S -860.201362552 Ry :2S 002: 2S -108.334443445 Ry :2PP002: 2P* -96.690902989 Ry :2P 002: 2P -94.003630884 Ry :3S 002: 3S -13.091765868 Ry :3PP002: 3P* -9.180736675 Ry :3P 002: 3P -8.811697074 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.694 0.000 0.000 143.694 :1S 003: 1S -1169.979414170 Ry :2S 003: 2S -157.590221307 Ry :2PP003: 2P* -143.328458837 Ry :2P 003: 2P -138.300451276 Ry :3S 003: 3S -23.588916325 Ry :3PP003: 3P* -18.410137992 Ry :3P 003: 3P -17.639369805 Ry :3DD003: 3D* -8.552543067 Ry :3D 003: 3D -8.418047201 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733506010 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945879 0.000000 14883.124230 14889.070110 :RTO002: 2 38.932825 0.000000 34991.548029 35030.480853 :RTO003: 3 135.808634 0.000000 59854.015270 59989.823904 :RTO004: 4 23.399061 0.000000 439.210902 462.609963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177671 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379973 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174398 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379587 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000321 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0005195 for atom 1 spin 1) 0.0002168 :BIG check (qbig,qrms,qtot) 0.173D-03 0.212D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15077 DISTAN 0.0001576 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002812 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.9666 Expected 0.0366 Next 0.0376 All 0.9678 :INFO : Bounds 0.480D-01 0.200D+00 0.266D+01 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.338 RED 0.967 PRED 0.037 NEXT 0.038 :INFO : DMIXM and Projections 0.480D-01 0.376D-01 :DIRP : |BROYD|= 0.363D-04 |PRATT|= 0.127D-03 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.580D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174420 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379582 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.098 0.000 0.000 175.098 partial forces :FOR003: 3.ATOM 1.803 0.000 0.000 1.803 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.098 partial forces :FCA003: 3.ATOM 0.000 0.000 1.803 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.803000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.70735 *10**21 V / m**2 V20 TOT/SRF= 0.61258 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35367 0.00000 0.00000 -0.35367 0.00000 0.00000 0.00000 -0.35367 0.00000 0.00000 -0.35367 0.00000 0.00000 0.00000 0.70735 0.00000 0.00000 0.70735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80091 *10**21 V / m**2 V20 TOT/SRF= -2.42566 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40046 0.00000 0.00000 1.40046 0.00000 0.00000 0.00000 1.40046 0.00000 0.00000 1.40046 0.00000 0.00000 0.00000 -2.80091 0.00000 0.00000 -2.80091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83858 *10**21 V / m**2 V20 TOT/SRF= -1.59226 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91929 0.00000 0.00000 0.91929 0.00000 0.00000 0.00000 0.91929 0.00000 0.00000 0.91929 0.00000 0.00000 0.00000 -1.83858 0.00000 0.00000 -1.83858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68033 *10**21 V / m**2 V20 TOT/SRF= 1.45521 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68033 0.00000 0.00000 1.68033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.612 0.000 0.000 779.612 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.852 0.000 0.000 -141.852 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431312E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638437E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638437E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171013E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171013E-01 :DEN : DENSITY INTEGRALS = -11403.539913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45145 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834434 -3.4834434 -3.4787350 -3.4787350 -3.4729318 :EIG00006: -3.4719163 -2.0989004 -2.0988338 -2.0979816 -2.0979531 :EIG00011: -2.0978513 -2.0978513 -2.0977975 -2.0977975 -2.0965966 :EIG00016: -2.0965891 -2.0873092 -2.0827089 -1.3188840 -1.2844973 :EIG00021: -0.7669814 -0.7669814 -0.7627429 -0.7592395 -0.7592395 :EIG00026: -0.7489240 -0.4059317 -0.3169423 0.0155808 0.0182139 :EIG00031: 0.0182139 0.0390671 0.1085960 0.1085960 0.1356661 :EIG00036: 0.1763371 0.2075180 0.2075180 0.2526691 0.2775989 :EIG00041: 0.2775989 0.3560747 0.3928525 0.3952168 0.4224742 :EIG00046: 0.4224742 0.4390907 0.5192256 0.6256150 0.6256150 :EIG00051: 0.6770971 0.6781864 0.7128846 0.7233490 0.8581433 :EIG00056: 0.8862776 0.9141147 0.9264269 0.9315372 0.9534579 :EIG00061: 0.9534579 0.9553204 0.9752132 0.9752132 1.0668218 :EIG00066: 1.0668218 1.0900041 1.1743876 1.2648234 1.2648234 :EIG00071: 1.2708232 1.3247907 1.4001752 1.4472890 1.4523146 :EIG00076: 1.4523146 1.4640411 1.4640411 1.5430478 1.6150264 :EIG00081: 1.6231891 1.7366747 1.7366747 1.7551997 1.8074218 :EIG00086: 1.8136811 1.8136811 1.8222973 1.8753334 1.9959391 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200710 0.240875 2.00000000 :BAN00039: 39 0.215675 0.297626 2.00000000 :BAN00040: 40 0.234511 0.297626 2.00000000 :BAN00041: 41 0.267215 0.324668 2.00000000 :BAN00042: 42 0.298467 0.357758 2.00000000 :BAN00043: 43 0.305009 0.395215 2.00000000 :BAN00044: 44 0.305009 0.399681 2.00000000 :BAN00045: 45 0.357654 0.422652 1.93157176 :BAN00046: 46 0.358839 0.422652 1.90207117 :BAN00047: 47 0.379397 0.521415 0.08633209 :BAN00048: 48 0.379397 0.534159 0.08002499 :BAN00049: 49 0.464678 0.625615 0.00000000 :BAN00050: 50 0.464678 0.625615 0.00000000 :BAN00051: 51 0.662005 0.781376 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835229 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053767 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3012 1.2690 1.1748 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3707 0.2146 6.1153 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.957560 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.746107 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538160 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807046 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616376 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156057095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378761239 Ry :2S 001: 2S -59.303285595 Ry :2PP001: 2P* -51.005477850 Ry :2P 001: 2P -50.088056689 Ry :3S 001: 3S -5.971832315 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.512 0.000 0.000 -604.512 :1S 002: 1S -860.201363963 Ry :2S 002: 2S -108.334444303 Ry :2PP002: 2P* -96.690903957 Ry :2P 002: 2P -94.003631837 Ry :3S 002: 3S -13.091765328 Ry :3PP002: 3P* -9.180736127 Ry :3P 002: 3P -8.811696503 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.662 0.000 0.000 143.662 :1S 003: 1S -1169.979413314 Ry :2S 003: 2S -157.590220689 Ry :2PP003: 2P* -143.328458172 Ry :2P 003: 2P -138.300450619 Ry :3S 003: 3S -23.588916259 Ry :3PP003: 3P* -18.410137918 Ry :3P 003: 3P -17.639369744 Ry :3DD003: 3D* -8.552542978 Ry :3D 003: 3D -8.418047117 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733506154 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945884 0.000000 14883.124238 14889.070122 :RTO002: 2 38.932802 0.000000 34991.548078 35030.480880 :RTO003: 3 135.808635 0.000000 59854.015229 59989.823864 :RTO004: 4 23.399060 0.000000 439.210902 462.609961 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855367 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177646 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379973 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174420 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379582 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002929 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000180 :DIS : CHARGE DISTANCE ( 0.0005160 for atom 1 spin 1) 0.0002148 :BIG check (qbig,qrms,qtot) 0.172D-03 0.210D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15077 DISTAN 0.0001551 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002771 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.9851 Expected 0.0376 Next 0.0382 All 0.9854 :INFO : Bounds 0.487D-01 0.200D+00 0.262D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 0.985 PRED 0.038 NEXT 0.038 :INFO : DMIXM and Projections 0.487D-01 0.382D-01 :DIRP : |BROYD|= 0.597D-05 |PRATT|= 0.127D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.237D-04 |PRATT|= 0.580D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532734 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174427 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379581 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720459 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.100 0.000 0.000 175.100 partial forces :FOR003: 3.ATOM 1.810 0.000 0.000 1.810 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.100 partial forces :FCA003: 3.ATOM 0.000 0.000 1.810 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.100000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.810000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.70757 *10**21 V / m**2 V20 TOT/SRF= 0.61278 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35379 0.00000 0.00000 -0.35379 0.00000 0.00000 0.00000 -0.35379 0.00000 0.00000 -0.35379 0.00000 0.00000 0.00000 0.70757 0.00000 0.00000 0.70757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80084 *10**21 V / m**2 V20 TOT/SRF= -2.42560 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40042 0.00000 0.00000 1.40042 0.00000 0.00000 0.00000 1.40042 0.00000 0.00000 1.40042 0.00000 0.00000 0.00000 -2.80084 0.00000 0.00000 -2.80084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83858 *10**21 V / m**2 V20 TOT/SRF= -1.59226 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91929 0.00000 0.00000 0.91929 0.00000 0.00000 0.00000 0.91929 0.00000 0.00000 0.91929 0.00000 0.00000 0.00000 -1.83858 0.00000 0.00000 -1.83858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68033 *10**21 V / m**2 V20 TOT/SRF= 1.45521 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68033 0.00000 0.00000 1.68033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.615 0.000 0.000 779.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.853 0.000 0.000 -141.853 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035917E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638438E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638438E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171014E-01 :DEN : DENSITY INTEGRALS = -11403.539943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45145 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834430 -3.4834430 -3.4787346 -3.4787346 -3.4729325 :EIG00006: -3.4719170 -2.0989001 -2.0988334 -2.0979813 -2.0979528 :EIG00011: -2.0978510 -2.0978510 -2.0977972 -2.0977972 -2.0965963 :EIG00016: -2.0965888 -2.0873092 -2.0827088 -1.3188838 -1.2844971 :EIG00021: -0.7669813 -0.7669813 -0.7627429 -0.7592394 -0.7592394 :EIG00026: -0.7489240 -0.4059316 -0.3169422 0.0155810 0.0182141 :EIG00031: 0.0182141 0.0390673 0.1085962 0.1085962 0.1356660 :EIG00036: 0.1763372 0.2075178 0.2075178 0.2526694 0.2775988 :EIG00041: 0.2775988 0.3560742 0.3928523 0.3952171 0.4224740 :EIG00046: 0.4224740 0.4390911 0.5192257 0.6256150 0.6256150 :EIG00051: 0.6770970 0.6781864 0.7128845 0.7233491 0.8581433 :EIG00056: 0.8862777 0.9141148 0.9264270 0.9315371 0.9534579 :EIG00061: 0.9534579 0.9553204 0.9752132 0.9752132 1.0668219 :EIG00066: 1.0668219 1.0900040 1.1743877 1.2648235 1.2648235 :EIG00071: 1.2708233 1.3247907 1.4001753 1.4472890 1.4523145 :EIG00076: 1.4523145 1.4640412 1.4640412 1.5430476 1.6150264 :EIG00081: 1.6231891 1.7366746 1.7366746 1.7551998 1.8074218 :EIG00086: 1.8136812 1.8136812 1.8222973 1.8753333 1.9959391 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200710 0.240875 2.00000000 :BAN00039: 39 0.215675 0.297625 2.00000000 :BAN00040: 40 0.234511 0.297625 2.00000000 :BAN00041: 41 0.267215 0.324668 2.00000000 :BAN00042: 42 0.298467 0.357757 2.00000000 :BAN00043: 43 0.305009 0.395215 2.00000000 :BAN00044: 44 0.305009 0.399681 2.00000000 :BAN00045: 45 0.357653 0.422652 1.93157226 :BAN00046: 46 0.358839 0.422652 1.90207153 :BAN00047: 47 0.379397 0.521415 0.08633184 :BAN00048: 48 0.379397 0.534160 0.08002437 :BAN00049: 49 0.464678 0.625615 0.00000000 :BAN00050: 50 0.464678 0.625615 0.00000000 :BAN00051: 51 0.662005 0.781376 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835229 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3012 1.2690 1.1748 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3707 0.2146 6.1153 0.3394 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.957255 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.746126 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538160 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807036 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616377 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000001 :SUM : SUM OF EIGENVALUES = -100.156044497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378760983 Ry :2S 001: 2S -59.303285325 Ry :2PP001: 2P* -51.005477577 Ry :2P 001: 2P -50.088056417 Ry :3S 001: 3S -5.971832295 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.512 0.000 0.000 -604.512 :1S 002: 1S -860.201363761 Ry :2S 002: 2S -108.334444075 Ry :2PP002: 2P* -96.690903735 Ry :2P 002: 2P -94.003631614 Ry :3S 002: 3S -13.091765005 Ry :3PP002: 3P* -9.180735805 Ry :3P 002: 3P -8.811696180 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.663 0.000 0.000 143.663 :1S 003: 1S -1169.979413163 Ry :2S 003: 2S -157.590220567 Ry :2PP003: 2P* -143.328458045 Ry :2P 003: 2P -138.300450492 Ry :3S 003: 3S -23.588916203 Ry :3PP003: 3P* -18.410137861 Ry :3P 003: 3P -17.639369688 Ry :3DD003: 3D* -8.552542919 Ry :3D 003: 3D -8.418047058 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733505807 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945887 0.000000 14883.124225 14889.070112 :RTO002: 2 38.932796 0.000000 34991.548078 35030.480874 :RTO003: 3 135.808635 0.000000 59854.015224 59989.823859 :RTO004: 4 23.399059 0.000000 439.210901 462.609960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855380 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177640 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379973 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532734 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174427 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379581 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002919 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000179 :DIS : CHARGE DISTANCE ( 0.0005143 for atom 1 spin 1) 0.0002141 :BIG check (qbig,qrms,qtot) 0.171D-03 0.209D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15077 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002764 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.9969 Expected 0.0382 Next 0.0360 All 0.9973 :INFO : Bounds 0.489D-01 0.200D+00 0.278D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 4.350 RED 0.997 PRED 0.038 NEXT 0.036 :INFO : DMIXM and Projections 0.489D-01 0.360D-01 :DIRP : |BROYD|= 0.949D-05 |PRATT|= 0.127D-03 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.217D-04 |PRATT|= 0.580D-03 ANGLE= 111.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379582 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.103 0.000 0.000 175.103 partial forces :FOR003: 3.ATOM 1.810 0.000 0.000 1.810 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.103 partial forces :FCA003: 3.ATOM 0.000 0.000 1.810 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.810000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.70753 *10**21 V / m**2 V20 TOT/SRF= 0.61274 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35377 0.00000 0.00000 -0.35377 0.00000 0.00000 0.00000 -0.35377 0.00000 0.00000 -0.35377 0.00000 0.00000 0.00000 0.70753 0.00000 0.00000 0.70753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.80094 *10**21 V / m**2 V20 TOT/SRF= -2.42568 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40047 0.00000 0.00000 1.40047 0.00000 0.00000 0.00000 1.40047 0.00000 0.00000 1.40047 0.00000 0.00000 0.00000 -2.80094 0.00000 0.00000 -2.80094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83857 *10**21 V / m**2 V20 TOT/SRF= -1.59225 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91929 0.00000 0.00000 0.91929 0.00000 0.00000 0.00000 0.91929 0.00000 0.00000 0.91929 0.00000 0.00000 0.00000 -1.83857 0.00000 0.00000 -1.83857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68033 *10**21 V / m**2 V20 TOT/SRF= 1.45521 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68033 0.00000 0.00000 1.68033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.640 0.000 0.000 779.640 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.867 0.000 0.000 -141.867 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035886E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431317E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638435E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638435E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171014E-01 :DEN : DENSITY INTEGRALS = -11403.539818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21468 -0.45145 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834465 -3.4834465 -3.4787381 -3.4787381 -3.4729354 :EIG00006: -3.4719199 -2.0989009 -2.0988342 -2.0979821 -2.0979536 :EIG00011: -2.0978518 -2.0978518 -2.0977979 -2.0977979 -2.0965971 :EIG00016: -2.0965895 -2.0873082 -2.0827079 -1.3188825 -1.2844958 :EIG00021: -0.7669803 -0.7669803 -0.7627420 -0.7592384 -0.7592384 :EIG00026: -0.7489231 -0.4059327 -0.3169430 0.0155821 0.0182154 :EIG00031: 0.0182154 0.0390686 0.1085975 0.1085975 0.1356650 :EIG00036: 0.1763356 0.2075159 0.2075159 0.2526664 0.2775972 :EIG00041: 0.2775972 0.3560719 0.3928505 0.3952139 0.4224718 :EIG00046: 0.4224718 0.4390877 0.5192253 0.6256136 0.6256136 :EIG00051: 0.6770968 0.6781863 0.7128847 0.7233475 0.8581437 :EIG00056: 0.8862786 0.9141152 0.9264278 0.9315364 0.9534577 :EIG00061: 0.9534577 0.9553209 0.9752135 0.9752135 1.0668221 :EIG00066: 1.0668221 1.0900039 1.1743877 1.2648236 1.2648236 :EIG00071: 1.2708229 1.3247912 1.4001743 1.4472884 1.4523139 :EIG00076: 1.4523139 1.4640414 1.4640414 1.5430467 1.6150262 :EIG00081: 1.6231892 1.7366746 1.7366746 1.7552000 1.8074220 :EIG00086: 1.8136811 1.8136811 1.8222975 1.8753329 1.9959393 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200709 0.240874 2.00000000 :BAN00039: 39 0.215673 0.297624 2.00000000 :BAN00040: 40 0.234510 0.297624 2.00000000 :BAN00041: 41 0.267214 0.324665 2.00000000 :BAN00042: 42 0.298464 0.357755 2.00000000 :BAN00043: 43 0.305008 0.395212 2.00000000 :BAN00044: 44 0.305008 0.399679 2.00000000 :BAN00045: 45 0.357651 0.422650 1.93157362 :BAN00046: 46 0.358836 0.422650 1.90207230 :BAN00047: 47 0.379394 0.521413 0.08633105 :BAN00048: 48 0.379394 0.534159 0.08002303 :BAN00049: 49 0.464675 0.625614 0.00000000 :BAN00050: 50 0.464675 0.625614 0.00000000 :BAN00051: 51 0.662006 0.781375 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712885 0.835229 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1895 0.0269 2.1228 4.3115 0.0000 1.3012 1.2690 1.1748 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3706 0.2146 6.1153 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.957358 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0978 0.0003 -2.0065 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.746028 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807029 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616392 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156119636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378765192 Ry :2S 001: 2S -59.303289505 Ry :2PP001: 2P* -51.005481776 Ry :2P 001: 2P -50.088060614 Ry :3S 001: 3S -5.971835655 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.526 0.000 0.000 -604.526 :1S 002: 1S -860.201364215 Ry :2S 002: 2S -108.334444582 Ry :2PP002: 2P* -96.690904227 Ry :2P 002: 2P -94.003632108 Ry :3S 002: 3S -13.091765788 Ry :3PP002: 3P* -9.180736588 Ry :3P 002: 3P -8.811696967 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.672 0.000 0.000 143.672 :1S 003: 1S -1169.979412190 Ry :2S 003: 2S -157.590219579 Ry :2PP003: 2P* -143.328457060 Ry :2P 003: 2P -138.300449507 Ry :3S 003: 3S -23.588915178 Ry :3PP003: 3P* -18.410136837 Ry :3P 003: 3P -17.639368664 Ry :3DD003: 3D* -8.552541898 Ry :3D 003: 3D -8.418046037 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733504604 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945894 0.000000 14883.124261 14889.070154 :RTO002: 2 38.932807 0.000000 34991.548066 35030.480873 :RTO003: 3 135.808622 0.000000 59854.015219 59989.823840 :RTO004: 4 23.399058 0.000000 439.210902 462.609960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177599 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379957 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379582 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002885 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000312 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0005161 for atom 1 spin 1) 0.0002132 :BIG check (qbig,qrms,qtot) 0.172D-03 0.209D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15078 DISTAN 0.0001544 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002770 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0005 Expected 0.0360 Next 0.2124 All 1.0020 :INFO : Bounds 0.488D-01 0.200D+00 0.471D+00 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.406 RED 1.001 PRED 0.036 NEXT 0.212 :INFO : DMIXM and Projections 0.488D-01 0.212D+00 :DIRP : |BROYD|= 0.200D-02 |PRATT|= 0.128D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.754D-02 |PRATT|= 0.581D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176362 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379293 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.114 0.000 0.000 175.114 partial forces :FOR003: 3.ATOM 1.805 0.000 0.000 1.805 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.114 partial forces :FCA003: 3.ATOM 0.000 0.000 1.805 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.805000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.79174 *10**21 V / m**2 V20 TOT/SRF= 0.68567 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39587 0.00000 0.00000 -0.39587 0.00000 0.00000 0.00000 -0.39587 0.00000 0.00000 -0.39587 0.00000 0.00000 0.00000 0.79174 0.00000 0.00000 0.79174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78050 *10**21 V / m**2 V20 TOT/SRF= -2.40799 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39025 0.00000 0.00000 1.39025 0.00000 0.00000 0.00000 1.39025 0.00000 0.00000 1.39025 0.00000 0.00000 0.00000 -2.78050 0.00000 0.00000 -2.78050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10431E+00 :EFG003: EFG = -1.83683 *10**21 V / m**2 V20 TOT/SRF= -1.59074 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91842 0.00000 0.00000 0.91842 0.00000 0.00000 0.00000 0.91842 0.00000 0.00000 0.91842 0.00000 0.00000 0.00000 -1.83683 0.00000 0.00000 -1.83683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68126 *10**21 V / m**2 V20 TOT/SRF= 1.45601 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84063 0.00000 0.00000 -0.84063 0.00000 0.00000 0.00000 -0.84063 0.00000 0.00000 -0.84063 0.00000 0.00000 0.00000 1.68126 0.00000 0.00000 1.68126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.678 0.000 0.000 779.678 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.164 0.000 0.000 -141.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638393E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638393E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :DEN : DENSITY INTEGRALS = -11403.547595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45141 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21461 -0.45141 -0.76320 v5,v5c,v5x -0.36609 0.32800 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833080 -3.4833080 -3.4785990 -3.4785990 -3.4731525 :EIG00006: -3.4721372 -2.0988096 -2.0987430 -2.0978911 -2.0978626 :EIG00011: -2.0977722 -2.0977722 -2.0977183 -2.0977183 -2.0965220 :EIG00016: -2.0965145 -2.0873076 -2.0827074 -1.3188540 -1.2844657 :EIG00021: -0.7669734 -0.7669734 -0.7627509 -0.7592315 -0.7592315 :EIG00026: -0.7489311 -0.4059145 -0.3169042 0.0156111 0.0182411 :EIG00031: 0.0182411 0.0390979 0.1086257 0.1086257 0.1356456 :EIG00036: 0.1763947 0.2074842 0.2074842 0.2527808 0.2775906 :EIG00041: 0.2775906 0.3559447 0.3927623 0.3953653 0.4224303 :EIG00046: 0.4224303 0.4392466 0.5192517 0.6256185 0.6256185 :EIG00051: 0.6770751 0.6781884 0.7128787 0.7233981 0.8581403 :EIG00056: 0.8862953 0.9141311 0.9264439 0.9315027 0.9534659 :EIG00061: 0.9534659 0.9553160 0.9752112 0.9752112 1.0668366 :EIG00066: 1.0668366 1.0899772 1.1743929 1.2648390 1.2648390 :EIG00071: 1.2708337 1.3247897 1.4002047 1.4472916 1.4522948 :EIG00076: 1.4522948 1.4640594 1.4640594 1.5430047 1.6150282 :EIG00081: 1.6231772 1.7366674 1.7366674 1.7552208 1.8074218 :EIG00086: 1.8136978 1.8136978 1.8222892 1.8752874 1.9959408 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200740 0.240909 2.00000000 :BAN00039: 39 0.215660 0.297598 2.00000000 :BAN00040: 40 0.234524 0.297598 2.00000000 :BAN00041: 41 0.267227 0.324715 2.00000000 :BAN00042: 42 0.298445 0.357628 2.00000000 :BAN00043: 43 0.304999 0.395363 2.00000000 :BAN00044: 44 0.304999 0.399599 2.00000000 :BAN00045: 45 0.357583 0.422608 1.93173528 :BAN00046: 46 0.358788 0.422608 1.90218705 :BAN00047: 47 0.379331 0.521422 0.08625853 :BAN00048: 48 0.379331 0.534197 0.07981913 :BAN00049: 49 0.464714 0.625618 0.00000000 :BAN00050: 50 0.464714 0.625618 0.00000000 :BAN00051: 51 0.662006 0.781367 0.00000000 :BAN00052: 52 0.678188 0.807570 0.00000000 :BAN00053: 53 0.712879 0.835240 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50323 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1896 0.0269 2.1228 4.3115 0.0000 1.3019 1.2679 1.1740 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3707 0.2146 6.1154 0.3394 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.848128 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.749846 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538157 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806138 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616299 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153608374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6041622945 = 26.2337459403 sum_i Sigma_oo(i)*n(i)/2= 82.294397228 *n/2= 82.2644067373 :EORB -0.68504335785 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378695163 Ry :2S 001: 2S -59.303202433 Ry :2PP001: 2P* -51.005395919 Ry :2P 001: 2P -50.087974668 Ry :3S 001: 3S -5.971809840 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.098 0.000 0.000 -604.098 :1S 002: 1S -860.201340787 Ry :2S 002: 2S -108.334405483 Ry :2PP002: 2P* -96.690868564 Ry :2P 002: 2P -94.003595998 Ry :3S 002: 3S -13.091681398 Ry :3PP002: 3P* -9.180652301 Ry :3P 002: 3P -8.811612064 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.999 0.000 0.000 142.999 :1S 003: 1S -1169.979368616 Ry :2S 003: 2S -157.590185830 Ry :2PP003: 2P* -143.328421397 Ry :2P 003: 2P -138.300414169 Ry :3S 003: 3S -23.588903745 Ry :3PP003: 3P* -18.410125111 Ry :3P 003: 3P -17.639357436 Ry :3DD003: 3D* -8.552529544 Ry :3D 003: 3D -8.418033855 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733446100 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946542 0.000000 14883.121462 14889.068004 :RTO002: 2 38.930937 0.000000 34991.548891 35030.479828 :RTO003: 3 135.808728 0.000000 59854.013286 59989.822014 :RTO004: 4 23.398934 0.000000 439.210842 462.609776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175655 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379945 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176362 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379293 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001108 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000618 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000580 :DIS : CHARGE DISTANCE ( 0.0001452 for atom 1 spin 1) 0.0000939 :BIG check (qbig,qrms,qtot) 0.484D-04 0.712D-04 0.939D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15089 DISTAN 0.0000523 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0000522 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.2739 Expected 0.2124 Next 0.9795 All 0.1976 :INFO : Bounds 0.975D-01 0.200D+00 0.102D+00 0.975D-01 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 0.274 PRED 0.212 NEXT 0.980 :INFO : DMIXM and Projections 0.975D-01 0.980D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.832D-04 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.353D-03 |PRATT|= 0.229D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890955 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176309 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379353 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.580 0.000 0.000 175.580 partial forces :FOR003: 3.ATOM 1.835 0.000 0.000 1.835 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.580 partial forces :FCA003: 3.ATOM 0.000 0.000 1.835 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.580000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.835000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.79156 *10**21 V / m**2 V20 TOT/SRF= 0.68551 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39578 0.00000 0.00000 -0.39578 0.00000 0.00000 0.00000 -0.39578 0.00000 0.00000 -0.39578 0.00000 0.00000 0.00000 0.79156 0.00000 0.00000 0.79156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77997 *10**21 V / m**2 V20 TOT/SRF= -2.40753 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38999 0.00000 0.00000 1.38999 0.00000 0.00000 0.00000 1.38999 0.00000 0.00000 1.38999 0.00000 0.00000 0.00000 -2.77997 0.00000 0.00000 -2.77997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.83636 *10**21 V / m**2 V20 TOT/SRF= -1.59034 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91818 0.00000 0.00000 0.91818 0.00000 0.00000 0.00000 0.91818 0.00000 0.00000 0.91818 0.00000 0.00000 0.00000 -1.83636 0.00000 0.00000 -1.83636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68111 *10**21 V / m**2 V20 TOT/SRF= 1.45588 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84056 0.00000 0.00000 -0.84056 0.00000 0.00000 0.00000 -0.84056 0.00000 0.00000 -0.84056 0.00000 0.00000 0.00000 1.68111 0.00000 0.00000 1.68111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.751 0.000 0.000 779.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.492 0.000 0.000 -141.492 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436537E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638302E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638302E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :DEN : DENSITY INTEGRALS = -11403.547298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21462 -0.45142 -0.76320 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833211 -3.4833211 -3.4786121 -3.4786121 -3.4731735 :EIG00006: -3.4721581 -2.0988147 -2.0987481 -2.0978962 -2.0978677 :EIG00011: -2.0977768 -2.0977768 -2.0977230 -2.0977230 -2.0965265 :EIG00016: -2.0965190 -2.0872984 -2.0826982 -1.3188462 -1.2844580 :EIG00021: -0.7669644 -0.7669644 -0.7627424 -0.7592226 -0.7592226 :EIG00026: -0.7489228 -0.4059229 -0.3169117 0.0156177 0.0182491 :EIG00031: 0.0182491 0.0391055 0.1086333 0.1086333 0.1356382 :EIG00036: 0.1763871 0.2074715 0.2074715 0.2527697 0.2775793 :EIG00041: 0.2775793 0.3559284 0.3927500 0.3953533 0.4224170 :EIG00046: 0.4224170 0.4392350 0.5192496 0.6256088 0.6256088 :EIG00051: 0.6770732 0.6781872 0.7128776 0.7233908 0.8581440 :EIG00056: 0.8863024 0.9141336 0.9264502 0.9314983 0.9534655 :EIG00061: 0.9534655 0.9553200 0.9752138 0.9752138 1.0668380 :EIG00066: 1.0668380 1.0899757 1.1743946 1.2648401 1.2648401 :EIG00071: 1.2708304 1.3247938 1.4001989 1.4472862 1.4522913 :EIG00076: 1.4522913 1.4640608 1.4640608 1.5429986 1.6150269 :EIG00081: 1.6231783 1.7366672 1.7366672 1.7552244 1.8074238 :EIG00086: 1.8136967 1.8136967 1.8222907 1.8752843 1.9959431 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200732 0.240901 2.00000000 :BAN00039: 39 0.215648 0.297589 2.00000000 :BAN00040: 40 0.234514 0.297589 2.00000000 :BAN00041: 41 0.267216 0.324702 2.00000000 :BAN00042: 42 0.298431 0.357612 2.00000000 :BAN00043: 43 0.304990 0.395351 2.00000000 :BAN00044: 44 0.304990 0.399587 2.00000000 :BAN00045: 45 0.357568 0.422595 1.93174474 :BAN00046: 46 0.358774 0.422595 1.90219297 :BAN00047: 47 0.379315 0.521413 0.08625410 :BAN00048: 48 0.379315 0.534192 0.07980819 :BAN00049: 49 0.464701 0.625609 0.00000000 :BAN00050: 50 0.464701 0.625609 0.00000000 :BAN00051: 51 0.662007 0.781365 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712878 0.835239 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2706 1.1707 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.812970 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5996 0.2170 0.0566 0.3257 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.748608 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813469 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496653 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616588 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155533308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378717012 Ry :2S 001: 2S -59.303221502 Ry :2PP001: 2P* -51.005415304 Ry :2P 001: 2P -50.087994025 Ry :3S 001: 3S -5.971825703 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.150 0.000 0.000 -604.150 :1S 002: 1S -860.201334053 Ry :2S 002: 2S -108.334402245 Ry :2PP002: 2P* -96.690864666 Ry :2P 002: 2P -94.003592187 Ry :3S 002: 3S -13.091685866 Ry :3PP002: 3P* -9.180656801 Ry :3P 002: 3P -8.811616688 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.275 0.000 0.000 143.275 :1S 003: 1S -1169.979362552 Ry :2S 003: 2S -157.590178878 Ry :2PP003: 2P* -143.328414614 Ry :2P 003: 2P -138.300407357 Ry :3S 003: 3S -23.588894924 Ry :3PP003: 3P* -18.410116316 Ry :3P 003: 3P -17.639348600 Ry :3DD003: 3D* -8.552520804 Ry :3D 003: 3D -8.418025101 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733444442 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947205 0.000000 14883.121697 14889.068903 :RTO002: 2 38.929261 0.000000 34991.548633 35030.477894 :RTO003: 3 135.808081 0.000000 59854.013479 59989.821560 :RTO004: 4 23.398927 0.000000 439.210852 462.609779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533908 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379432 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890955 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176309 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379353 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000279 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000502 :DIS : CHARGE DISTANCE ( 0.0003543 for atom 1 spin 1) 0.0001615 :BIG check (qbig,qrms,qtot) 0.118D-03 0.148D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15085 DISTAN 0.0001889 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002860 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 4.6431 Expected 0.9795 Next 0.1698 All 5.2772 :INFO : Bounds 0.488D-01 0.200D+00 0.589D+00 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.185 RED 4.643 PRED 0.980 NEXT 0.170 :INFO : DMIXM and Projections 0.488D-01 0.170D+00 :DIRP : |BROYD|= 0.856D-04 |PRATT|= 0.149D-03 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.441D-03 |PRATT|= 0.603D-03 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379335 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.601 0.000 0.000 175.601 partial forces :FOR003: 3.ATOM 1.783 0.000 0.000 1.783 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.601 partial forces :FCA003: 3.ATOM 0.000 0.000 1.783 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.601000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.783000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.78992 *10**21 V / m**2 V20 TOT/SRF= 0.68409 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39496 0.00000 0.00000 -0.39496 0.00000 0.00000 0.00000 -0.39496 0.00000 0.00000 -0.39496 0.00000 0.00000 0.00000 0.78992 0.00000 0.00000 0.78992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.78098 *10**21 V / m**2 V20 TOT/SRF= -2.40840 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39049 0.00000 0.00000 1.39049 0.00000 0.00000 0.00000 1.39049 0.00000 0.00000 1.39049 0.00000 0.00000 0.00000 -2.78098 0.00000 0.00000 -2.78098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.83666 *10**21 V / m**2 V20 TOT/SRF= -1.59060 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91833 0.00000 0.00000 0.91833 0.00000 0.00000 0.00000 0.91833 0.00000 0.00000 0.91833 0.00000 0.00000 0.00000 -1.83666 0.00000 0.00000 -1.83666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54428E+00 :EFG004: EFG = 1.68118 *10**21 V / m**2 V20 TOT/SRF= 1.45595 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84059 0.00000 0.00000 -0.84059 0.00000 0.00000 0.00000 -0.84059 0.00000 0.00000 -0.84059 0.00000 0.00000 0.00000 1.68118 0.00000 0.00000 1.68118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.663 0.000 0.000 779.663 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.320 0.000 0.000 -141.320 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035460E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638345E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638345E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171122E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171122E-01 :DEN : DENSITY INTEGRALS = -11403.547300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45141 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21461 -0.45141 -0.76320 v5,v5c,v5x -0.36609 0.32800 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833187 -3.4833187 -3.4786097 -3.4786097 -3.4731580 :EIG00006: -3.4721426 -2.0988146 -2.0987480 -2.0978961 -2.0978675 :EIG00011: -2.0977765 -2.0977765 -2.0977227 -2.0977227 -2.0965261 :EIG00016: -2.0965186 -2.0873024 -2.0827023 -1.3188512 -1.2844630 :EIG00021: -0.7669686 -0.7669686 -0.7627459 -0.7592267 -0.7592267 :EIG00026: -0.7489263 -0.4059193 -0.3169093 0.0156134 0.0182442 :EIG00031: 0.0182442 0.0391006 0.1086284 0.1086284 0.1356422 :EIG00036: 0.1763893 0.2074781 0.2074781 0.2527716 0.2775846 :EIG00041: 0.2775846 0.3559393 0.3927579 0.3953551 0.4224241 :EIG00046: 0.4224241 0.4392359 0.5192498 0.6256130 0.6256130 :EIG00051: 0.6770746 0.6781877 0.7128781 0.7233933 0.8581425 :EIG00056: 0.8862987 0.9141318 0.9264469 0.9315012 0.9534656 :EIG00061: 0.9534656 0.9553183 0.9752128 0.9752128 1.0668369 :EIG00066: 1.0668369 1.0899769 1.1743939 1.2648392 1.2648392 :EIG00071: 1.2708317 1.3247919 1.4002007 1.4472884 1.4522934 :EIG00076: 1.4522934 1.4640595 1.4640595 1.5430031 1.6150274 :EIG00081: 1.6231784 1.7366674 1.7366674 1.7552222 1.8074229 :EIG00086: 1.8136968 1.8136968 1.8222901 1.8752869 1.9959419 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200735 0.240904 2.00000000 :BAN00039: 39 0.215654 0.297594 2.00000000 :BAN00040: 40 0.234518 0.297594 2.00000000 :BAN00041: 41 0.267221 0.324707 2.00000000 :BAN00042: 42 0.298438 0.357623 2.00000000 :BAN00043: 43 0.304994 0.395353 2.00000000 :BAN00044: 44 0.304994 0.399595 2.00000000 :BAN00045: 45 0.357576 0.422602 1.93173627 :BAN00046: 46 0.358781 0.422602 1.90218763 :BAN00047: 47 0.379324 0.521417 0.08625797 :BAN00048: 48 0.379324 0.534193 0.07981814 :BAN00049: 49 0.464706 0.625613 0.00000000 :BAN00050: 50 0.464706 0.625613 0.00000000 :BAN00051: 51 0.662006 0.781366 0.00000000 :BAN00052: 52 0.678188 0.807570 0.00000000 :BAN00053: 53 0.712878 0.835239 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054238 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2706 1.1708 2.4448 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.817101 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5996 0.2170 0.0566 0.3257 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.748704 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813536 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496655 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616545 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155450461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378704115 Ry :2S 001: 2S -59.303212489 Ry :2PP001: 2P* -51.005405835 Ry :2P 001: 2P -50.087984597 Ry :3S 001: 3S -5.971818992 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.102 0.000 0.000 -604.102 :1S 002: 1S -860.201336142 Ry :2S 002: 2S -108.334403421 Ry :2PP002: 2P* -96.690865988 Ry :2P 002: 2P -94.003593490 Ry :3S 002: 3S -13.091685808 Ry :3PP002: 3P* -9.180656724 Ry :3P 002: 3P -8.811616588 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.129 0.000 0.000 143.129 :1S 003: 1S -1169.979367569 Ry :2S 003: 2S -157.590183734 Ry :2PP003: 2P* -143.328419512 Ry :2P 003: 2P -138.300412248 Ry :3S 003: 3S -23.588899248 Ry :3PP003: 3P* -18.410120649 Ry :3P 003: 3P -17.639352924 Ry :3DD003: 3D* -8.552525162 Ry :3D 003: 3D -8.418029455 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733448308 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947173 0.000000 14883.121619 14889.068792 :RTO002: 2 38.929260 0.000000 34991.548745 35030.478005 :RTO003: 3 135.808127 0.000000 59854.013455 59989.821582 :RTO004: 4 23.398925 0.000000 439.210851 462.609775 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174300 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379480 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379335 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003530 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000297 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0003530 for atom 1 spin 1) 0.0001599 :BIG check (qbig,qrms,qtot) 0.118D-03 0.146D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15087 DISTAN 0.0001855 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002781 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 0.9773 Expected 0.1698 Next 0.1524 All 0.9727 :INFO : Bounds 0.501D-01 0.200D+00 0.656D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.143 RED 0.977 PRED 0.170 NEXT 0.152 :INFO : DMIXM and Projections 0.501D-01 0.152D+00 :DIRP : |BROYD|= 0.227D-03 |PRATT|= 0.149D-03 ANGLE= 93.6 DEGREES :DIRB : |BROYD|= 0.915D-03 |PRATT|= 0.603D-03 ANGLE= 147.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890872 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176293 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379390 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.561 0.000 0.000 175.561 partial forces :FOR003: 3.ATOM 1.809 0.000 0.000 1.809 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.561 partial forces :FCA003: 3.ATOM 0.000 0.000 1.809 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.561000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.809000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.78834 *10**21 V / m**2 V20 TOT/SRF= 0.68272 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39417 0.00000 0.00000 -0.39417 0.00000 0.00000 0.00000 -0.39417 0.00000 0.00000 -0.39417 0.00000 0.00000 0.00000 0.78834 0.00000 0.00000 0.78834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77906 *10**21 V / m**2 V20 TOT/SRF= -2.40674 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38953 0.00000 0.00000 1.38953 0.00000 0.00000 0.00000 1.38953 0.00000 0.00000 1.38953 0.00000 0.00000 0.00000 -2.77906 0.00000 0.00000 -2.77906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83614 *10**21 V / m**2 V20 TOT/SRF= -1.59014 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91807 0.00000 0.00000 0.91807 0.00000 0.00000 0.00000 0.91807 0.00000 0.00000 0.91807 0.00000 0.00000 0.00000 -1.83614 0.00000 0.00000 -1.83614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68093 *10**21 V / m**2 V20 TOT/SRF= 1.45573 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84047 0.00000 0.00000 -0.84047 0.00000 0.00000 0.00000 -0.84047 0.00000 0.00000 -0.84047 0.00000 0.00000 0.00000 1.68093 0.00000 0.00000 1.68093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.865 0.000 0.000 779.865 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.818 0.000 0.000 -141.818 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436278E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171104E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171104E-01 :DEN : DENSITY INTEGRALS = -11403.547688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21463 -0.45143 -0.76320 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833226 -3.4833226 -3.4786136 -3.4786136 -3.4731734 :EIG00006: -3.4721581 -2.0988154 -2.0987488 -2.0978970 -2.0978684 :EIG00011: -2.0977771 -2.0977771 -2.0977233 -2.0977233 -2.0965267 :EIG00016: -2.0965191 -2.0872939 -2.0826938 -1.3188407 -1.2844524 :EIG00021: -0.7669602 -0.7669602 -0.7627380 -0.7592185 -0.7592185 :EIG00026: -0.7489184 -0.4059274 -0.3169157 0.0156223 0.0182546 :EIG00031: 0.0182546 0.0391108 0.1086387 0.1086387 0.1356359 :EIG00036: 0.1763841 0.2074688 0.2074688 0.2527671 0.2775757 :EIG00041: 0.2775757 0.3559270 0.3927493 0.3953503 0.4224149 :EIG00046: 0.4224149 0.4392333 0.5192493 0.6256069 0.6256069 :EIG00051: 0.6770735 0.6781866 0.7128772 0.7233880 0.8581461 :EIG00056: 0.8863059 0.9141356 0.9264530 0.9314972 0.9534653 :EIG00061: 0.9534653 0.9553229 0.9752150 0.9752150 1.0668390 :EIG00066: 1.0668390 1.0899757 1.1743957 1.2648407 1.2648407 :EIG00071: 1.2708290 1.3247962 1.4001969 1.4472833 1.4522903 :EIG00076: 1.4522903 1.4640621 1.4640621 1.5429956 1.6150265 :EIG00081: 1.6231788 1.7366672 1.7366672 1.7552270 1.8074248 :EIG00086: 1.8136962 1.8136962 1.8222921 1.8752834 1.9959452 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200728 0.240897 2.00000000 :BAN00039: 39 0.215645 0.297586 2.00000000 :BAN00040: 40 0.234512 0.297586 2.00000000 :BAN00041: 41 0.267213 0.324700 2.00000000 :BAN00042: 42 0.298429 0.357610 2.00000000 :BAN00043: 43 0.304989 0.395348 2.00000000 :BAN00044: 44 0.304989 0.399587 2.00000000 :BAN00045: 45 0.357567 0.422593 1.93174370 :BAN00046: 46 0.358772 0.422593 1.90219245 :BAN00047: 47 0.379313 0.521412 0.08625431 :BAN00048: 48 0.379313 0.534191 0.07980955 :BAN00049: 49 0.464699 0.625607 0.00000000 :BAN00050: 50 0.464699 0.625607 0.00000000 :BAN00051: 51 0.662007 0.781365 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712877 0.835239 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2706 1.1707 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.813455 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5996 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.748478 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813442 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496652 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616640 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155477655 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378716865 Ry :2S 001: 2S -59.303220067 Ry :2PP001: 2P* -51.005413903 Ry :2P 001: 2P -50.087992621 Ry :3S 001: 3S -5.971826384 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.240 0.000 0.000 -604.240 :1S 002: 1S -860.201325510 Ry :2S 002: 2S -108.334396693 Ry :2PP002: 2P* -96.690858584 Ry :2P 002: 2P -94.003586175 Ry :3S 002: 3S -13.091685927 Ry :3PP002: 3P* -9.180656913 Ry :3P 002: 3P -8.811616896 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.558 0.000 0.000 143.558 :1S 003: 1S -1169.979360633 Ry :2S 003: 2S -157.590176394 Ry :2PP003: 2P* -143.328412223 Ry :2P 003: 2P -138.300404949 Ry :3S 003: 3S -23.588891412 Ry :3PP003: 3P* -18.410112813 Ry :3P 003: 3P -17.639345069 Ry :3DD003: 3D* -8.552517307 Ry :3D 003: 3D -8.418021595 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733440797 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947221 0.000000 14883.121681 14889.068902 :RTO002: 2 38.929315 0.000000 34991.548313 35030.477628 :RTO003: 3 135.808049 0.000000 59854.013662 59989.821711 :RTO004: 4 23.398933 0.000000 439.210855 462.609788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533874 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379404 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890872 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176293 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379390 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002017 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000250 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000454 :DIS : CHARGE DISTANCE ( 0.0003667 for atom 1 spin 1) 0.0001597 :BIG check (qbig,qrms,qtot) 0.122D-03 0.149D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15080 DISTAN 0.0001879 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002969 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 1.0406 Expected 0.1524 Next 0.1343 All 1.0646 :INFO : Bounds 0.471D-01 0.200D+00 0.745D+00 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.116 RED 1.041 PRED 0.152 NEXT 0.134 :INFO : DMIXM and Projections 0.471D-01 0.134D+00 :DIRP : |BROYD|= 0.316D-03 |PRATT|= 0.141D-03 ANGLE= 100.4 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.603D-03 ANGLE= 151.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890612 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176327 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379450 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724205 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.625 0.000 0.000 175.625 partial forces :FOR003: 3.ATOM 1.740 0.000 0.000 1.740 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.625 partial forces :FCA003: 3.ATOM 0.000 0.000 1.740 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.625000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.740000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.78528 *10**21 V / m**2 V20 TOT/SRF= 0.68007 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39264 0.00000 0.00000 -0.39264 0.00000 0.00000 0.00000 -0.39264 0.00000 0.00000 -0.39264 0.00000 0.00000 0.00000 0.78528 0.00000 0.00000 0.78528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77650 *10**21 V / m**2 V20 TOT/SRF= -2.40452 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38825 0.00000 0.00000 1.38825 0.00000 0.00000 0.00000 1.38825 0.00000 0.00000 1.38825 0.00000 0.00000 0.00000 -2.77650 0.00000 0.00000 -2.77650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83547 *10**21 V / m**2 V20 TOT/SRF= -1.58956 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91773 0.00000 0.00000 0.91773 0.00000 0.00000 0.00000 0.91773 0.00000 0.00000 0.91773 0.00000 0.00000 0.00000 -1.83547 0.00000 0.00000 -1.83547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68061 *10**21 V / m**2 V20 TOT/SRF= 1.45545 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68061 0.00000 0.00000 1.68061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.095 0.000 0.000 780.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.379 0.000 0.000 -142.379 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435892E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638149E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638149E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171081E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171081E-01 :DEN : DENSITY INTEGRALS = -11403.548557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21464 -0.45144 -0.76320 v5,v5c,v5x -0.36605 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78471 -0.59167 v5,v5c,v5x 0.19305 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833183 -3.4833183 -3.4786093 -3.4786093 -3.4731815 :EIG00006: -3.4721662 -2.0988144 -2.0987477 -2.0978960 -2.0978675 :EIG00011: -2.0977760 -2.0977760 -2.0977221 -2.0977221 -2.0965254 :EIG00016: -2.0965178 -2.0872861 -2.0826861 -1.3188305 -1.2844420 :EIG00021: -0.7669525 -0.7669525 -0.7627306 -0.7592109 -0.7592109 :EIG00026: -0.7489109 -0.4059348 -0.3169213 0.0156311 0.0182648 :EIG00031: 0.0182648 0.0391209 0.1086490 0.1086490 0.1356313 :EIG00036: 0.1763817 0.2074633 0.2074633 0.2527688 0.2775694 :EIG00041: 0.2775694 0.3559201 0.3927452 0.3953522 0.4224103 :EIG00046: 0.4224103 0.4392385 0.5192500 0.6256041 0.6256041 :EIG00051: 0.6770732 0.6781857 0.7128762 0.7233853 0.8581498 :EIG00056: 0.8863124 0.9141395 0.9264585 0.9314946 0.9534655 :EIG00061: 0.9534655 0.9553276 0.9752170 0.9752170 1.0668413 :EIG00066: 1.0668413 1.0899750 1.1743977 1.2648424 1.2648424 :EIG00071: 1.2708270 1.3248006 1.4001949 1.4472788 1.4522882 :EIG00076: 1.4522882 1.4640651 1.4640651 1.5429886 1.6150260 :EIG00081: 1.6231790 1.7366672 1.7366672 1.7552322 1.8074267 :EIG00086: 1.8136962 1.8136962 1.8222944 1.8752806 1.9959492 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200724 0.240892 2.00000000 :BAN00039: 39 0.215640 0.297580 2.00000000 :BAN00040: 40 0.234508 0.297580 2.00000000 :BAN00041: 41 0.267208 0.324700 2.00000000 :BAN00042: 42 0.298425 0.357603 2.00000000 :BAN00043: 43 0.304987 0.395350 2.00000000 :BAN00044: 44 0.304987 0.399583 2.00000000 :BAN00045: 45 0.357563 0.422588 1.93174746 :BAN00046: 46 0.358769 0.422588 1.90219498 :BAN00047: 47 0.379310 0.521410 0.08625359 :BAN00048: 48 0.379310 0.534191 0.07980397 :BAN00049: 49 0.464699 0.625604 0.00000000 :BAN00050: 50 0.464699 0.625604 0.00000000 :BAN00051: 51 0.662008 0.781364 0.00000000 :BAN00052: 52 0.678186 0.807568 0.00000000 :BAN00053: 53 0.712876 0.835240 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2705 1.1707 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.809724 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5996 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.748454 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813319 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496648 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616716 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155286822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378719568 Ry :2S 001: 2S -59.303216566 Ry :2PP001: 2P* -51.005410924 Ry :2P 001: 2P -50.087989596 Ry :3S 001: 3S -5.971825582 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.405 0.000 0.000 -604.405 :1S 002: 1S -860.201312031 Ry :2S 002: 2S -108.334387740 Ry :2PP002: 2P* -96.690848873 Ry :2P 002: 2P -94.003576565 Ry :3S 002: 3S -13.091684079 Ry :3PP002: 3P* -9.180655151 Ry :3P 002: 3P -8.811615259 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.050 0.000 0.000 144.050 :1S 003: 1S -1169.979354645 Ry :2S 003: 2S -157.590170002 Ry :2PP003: 2P* -143.328405867 Ry :2P 003: 2P -138.300398587 Ry :3S 003: 3S -23.588884712 Ry :3PP003: 3P* -18.410106106 Ry :3P 003: 3P -17.639338342 Ry :3DD003: 3D* -8.552510557 Ry :3D 003: 3D -8.418014838 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733432569 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947261 0.000000 14883.121661 14889.068923 :RTO002: 2 38.929357 0.000000 34991.547775 35030.477132 :RTO003: 3 135.807999 0.000000 59854.013926 59989.821925 :RTO004: 4 23.398939 0.000000 439.210858 462.609797 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174332 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379356 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966484 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176327 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379450 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966811 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004053 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001926 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000255 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000396 :DIS : CHARGE DISTANCE ( 0.0004053 for atom 1 spin 1) 0.0001657 :BIG check (qbig,qrms,qtot) 0.135D-03 0.160D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15071 DISTAN 0.0001931 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0003273 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 1.0659 Expected 0.1343 Next 0.1073 All 1.0985 :INFO : Bounds 0.429D-01 0.200D+00 0.932D+00 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 4.106 RED 1.066 PRED 0.134 NEXT 0.107 :INFO : DMIXM and Projections 0.429D-01 0.107D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.131D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.816D-03 |PRATT|= 0.603D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176333 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379460 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.690 0.000 0.000 175.690 partial forces :FOR003: 3.ATOM 1.671 0.000 0.000 1.671 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.690 partial forces :FCA003: 3.ATOM 0.000 0.000 1.671 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.690000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.671000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.78498 *10**21 V / m**2 V20 TOT/SRF= 0.67981 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39249 0.00000 0.00000 -0.39249 0.00000 0.00000 0.00000 -0.39249 0.00000 0.00000 -0.39249 0.00000 0.00000 0.00000 0.78498 0.00000 0.00000 0.78498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77656 *10**21 V / m**2 V20 TOT/SRF= -2.40457 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38828 0.00000 0.00000 1.38828 0.00000 0.00000 0.00000 1.38828 0.00000 0.00000 1.38828 0.00000 0.00000 0.00000 -2.77656 0.00000 0.00000 -2.77656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83598 *10**21 V / m**2 V20 TOT/SRF= -1.59000 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91799 0.00000 0.00000 0.91799 0.00000 0.00000 0.00000 0.91799 0.00000 0.00000 0.91799 0.00000 0.00000 0.00000 -1.83598 0.00000 0.00000 -1.83598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68063 *10**21 V / m**2 V20 TOT/SRF= 1.45547 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 1.68063 0.00000 0.00000 1.68063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.071 0.000 0.000 780.071 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.551 0.000 0.000 -142.551 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436168E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638170E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :DEN : DENSITY INTEGRALS = -11403.549032 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21465 -0.45144 -0.76320 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78471 -0.59167 v5,v5c,v5x 0.19305 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833243 -3.4833243 -3.4786152 -3.4786152 -3.4731815 :EIG00006: -3.4721661 -2.0988122 -2.0987456 -2.0978939 -2.0978654 :EIG00011: -2.0977734 -2.0977734 -2.0977196 -2.0977196 -2.0965227 :EIG00016: -2.0965152 -2.0872833 -2.0826833 -1.3188259 -1.2844374 :EIG00021: -0.7669499 -0.7669499 -0.7627277 -0.7592083 -0.7592083 :EIG00026: -0.7489080 -0.4059377 -0.3169236 0.0156347 0.0182695 :EIG00031: 0.0182695 0.0391250 0.1086535 0.1086535 0.1356292 :EIG00036: 0.1763781 0.2074597 0.2074597 0.2527611 0.2775657 :EIG00041: 0.2775657 0.3559184 0.3927440 0.3953461 0.4224066 :EIG00046: 0.4224066 0.4392306 0.5192489 0.6256017 0.6256017 :EIG00051: 0.6770731 0.6781852 0.7128761 0.7233826 0.8581512 :EIG00056: 0.8863147 0.9141406 0.9264602 0.9314928 0.9534644 :EIG00061: 0.9534644 0.9553301 0.9752176 0.9752176 1.0668415 :EIG00066: 1.0668415 1.0899747 1.1743988 1.2648425 1.2648425 :EIG00071: 1.2708262 1.3248018 1.4001919 1.4472760 1.4522861 :EIG00076: 1.4522861 1.4640658 1.4640658 1.5429871 1.6150253 :EIG00081: 1.6231802 1.7366667 1.7366667 1.7552339 1.8074271 :EIG00086: 1.8136956 1.8136956 1.8222950 1.8752792 1.9959498 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200720 0.240889 2.00000000 :BAN00039: 39 0.215636 0.297577 2.00000000 :BAN00040: 40 0.234505 0.297577 2.00000000 :BAN00041: 41 0.267204 0.324694 2.00000000 :BAN00042: 42 0.298421 0.357602 2.00000000 :BAN00043: 43 0.304985 0.395344 2.00000000 :BAN00044: 44 0.304985 0.399582 2.00000000 :BAN00045: 45 0.357560 0.422585 1.93174823 :BAN00046: 46 0.358766 0.422585 1.90219712 :BAN00047: 47 0.379306 0.521408 0.08625160 :BAN00048: 48 0.379306 0.534189 0.07980305 :BAN00049: 49 0.464694 0.625602 0.00000000 :BAN00050: 50 0.464694 0.625602 0.00000000 :BAN00051: 51 0.662008 0.781364 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712876 0.835239 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2706 1.1707 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.811381 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818236 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5996 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.748133 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538096 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813371 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496647 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616783 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155273918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378704732 Ry :2S 001: 2S -59.303210358 Ry :2PP001: 2P* -51.005403561 Ry :2P 001: 2P -50.087982338 Ry :3S 001: 3S -5.971829381 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.384 0.000 0.000 -604.384 :1S 002: 1S -860.201300164 Ry :2S 002: 2S -108.334378181 Ry :2PP002: 2P* -96.690838847 Ry :2P 002: 2P -94.003566600 Ry :3S 002: 3S -13.091681347 Ry :3PP002: 3P* -9.180652466 Ry :3P 002: 3P -8.811612699 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.180 0.000 0.000 144.180 :1S 003: 1S -1169.979356426 Ry :2S 003: 2S -157.590170761 Ry :2PP003: 2P* -143.328406847 Ry :2P 003: 2P -138.300399530 Ry :3S 003: 3S -23.588882818 Ry :3PP003: 3P* -18.410104251 Ry :3P 003: 3P -17.639336434 Ry :3DD003: 3D* -8.552508802 Ry :3D 003: 3D -8.418013064 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733429882 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947294 0.000000 14883.121346 14889.068640 :RTO002: 2 38.929350 0.000000 34991.547595 35030.476945 :RTO003: 3 135.807970 0.000000 59854.014000 59989.821969 :RTO004: 4 23.398943 0.000000 439.210860 462.609804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174275 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379331 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176333 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379460 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000371 :DIS : CHARGE DISTANCE ( 0.0004148 for atom 1 spin 1) 0.0001663 :BIG check (qbig,qrms,qtot) 0.138D-03 0.162D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15074 DISTAN 0.0001841 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0003098 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.9497 Expected 0.1073 Next 0.1035 All 0.9468 :INFO : Bounds 0.453D-01 0.200D+00 0.966D+00 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 0.950 PRED 0.107 NEXT 0.104 :INFO : DMIXM and Projections 0.453D-01 0.104D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.132D-03 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.804D-03 |PRATT|= 0.603D-03 ANGLE= 26.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1890656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379490 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966826 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.687 0.000 0.000 175.687 partial forces :FOR003: 3.ATOM 1.629 0.000 0.000 1.629 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.687 partial forces :FCA003: 3.ATOM 0.000 0.000 1.629 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.687000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.629000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.78383 *10**21 V / m**2 V20 TOT/SRF= 0.67882 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39191 0.00000 0.00000 -0.39191 0.00000 0.00000 0.00000 -0.39191 0.00000 0.00000 -0.39191 0.00000 0.00000 0.00000 0.78383 0.00000 0.00000 0.78383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77607 *10**21 V / m**2 V20 TOT/SRF= -2.40415 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38804 0.00000 0.00000 1.38804 0.00000 0.00000 0.00000 1.38804 0.00000 0.00000 1.38804 0.00000 0.00000 0.00000 -2.77607 0.00000 0.00000 -2.77607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83647 *10**21 V / m**2 V20 TOT/SRF= -1.59043 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91823 0.00000 0.00000 0.91823 0.00000 0.00000 0.00000 0.91823 0.00000 0.00000 0.91823 0.00000 0.00000 0.00000 -1.83647 0.00000 0.00000 -1.83647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68057 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 1.68057 0.00000 0.00000 1.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.038 0.000 0.000 780.038 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.899 0.000 0.000 -142.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436461E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638172E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638172E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :DEN : DENSITY INTEGRALS = -11403.549620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21466 -0.45145 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59166 v5,v5c,v5x 0.19304 0.78471 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833293 -3.4833293 -3.4786202 -3.4786202 -3.4731818 :EIG00006: -3.4721665 -2.0988113 -2.0987446 -2.0978931 -2.0978645 :EIG00011: -2.0977719 -2.0977719 -2.0977181 -2.0977181 -2.0965210 :EIG00016: -2.0965134 -2.0872787 -2.0826788 -1.3188199 -1.2844313 :EIG00021: -0.7669458 -0.7669458 -0.7627228 -0.7592042 -0.7592042 :EIG00026: -0.7489031 -0.4059423 -0.3169278 0.0156396 0.0182758 :EIG00031: 0.0182758 0.0391305 0.1086596 0.1086596 0.1356262 :EIG00036: 0.1763744 0.2074552 0.2074552 0.2527541 0.2775607 :EIG00041: 0.2775607 0.3559163 0.3927423 0.3953409 0.4224026 :EIG00046: 0.4224026 0.4392236 0.5192476 0.6255982 0.6255982 :EIG00051: 0.6770729 0.6781844 0.7128752 0.7233798 0.8581534 :EIG00056: 0.8863180 0.9141420 0.9264625 0.9314907 0.9534635 :EIG00061: 0.9534635 0.9553338 0.9752187 0.9752187 1.0668418 :EIG00066: 1.0668418 1.0899741 1.1744008 1.2648427 1.2648427 :EIG00071: 1.2708246 1.3248037 1.4001882 1.4472719 1.4522840 :EIG00076: 1.4522840 1.4640668 1.4640668 1.5429853 1.6150244 :EIG00081: 1.6231819 1.7366662 1.7366662 1.7552368 1.8074281 :EIG00086: 1.8136949 1.8136949 1.8222959 1.8752775 1.9959513 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200716 0.240884 2.00000000 :BAN00039: 39 0.215632 0.297573 2.00000000 :BAN00040: 40 0.234502 0.297573 2.00000000 :BAN00041: 41 0.267199 0.324688 2.00000000 :BAN00042: 42 0.298416 0.357600 2.00000000 :BAN00043: 43 0.304982 0.395339 2.00000000 :BAN00044: 44 0.304982 0.399580 2.00000000 :BAN00045: 45 0.357557 0.422580 1.93174837 :BAN00046: 46 0.358763 0.422580 1.90219885 :BAN00047: 47 0.379302 0.521405 0.08624961 :BAN00048: 48 0.379302 0.534188 0.07980187 :BAN00049: 49 0.464689 0.625598 0.00000000 :BAN00050: 50 0.464689 0.625598 0.00000000 :BAN00051: 51 0.662008 0.781363 0.00000000 :BAN00052: 52 0.678184 0.807566 0.00000000 :BAN00053: 53 0.712875 0.835238 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2706 1.1707 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.812608 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5996 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.747769 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813437 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496645 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616873 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155243962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378690344 Ry :2S 001: 2S -59.303203783 Ry :2PP001: 2P* -51.005395898 Ry :2P 001: 2P -50.087974773 Ry :3S 001: 3S -5.971832582 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.370 0.000 0.000 -604.370 :1S 002: 1S -860.201284310 Ry :2S 002: 2S -108.334366217 Ry :2PP002: 2P* -96.690826120 Ry :2P 002: 2P -94.003553974 Ry :3S 002: 3S -13.091679550 Ry :3PP002: 3P* -9.180650734 Ry :3P 002: 3P -8.811611146 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.461 0.000 0.000 144.461 :1S 003: 1S -1169.979358151 Ry :2S 003: 2S -157.590171072 Ry :2PP003: 2P* -143.328407449 Ry :2P 003: 2P -138.300400084 Ry :3S 003: 3S -23.588879659 Ry :3PP003: 3P* -18.410101143 Ry :3P 003: 3P -17.639333252 Ry :3DD003: 3D* -8.552505809 Ry :3D 003: 3D -8.418010045 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427820 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947321 0.000000 14883.121052 14889.068372 :RTO002: 2 38.929383 0.000000 34991.547258 35030.476641 :RTO003: 3 135.807924 0.000000 59854.014172 59989.822096 :RTO004: 4 23.398956 0.000000 439.210865 462.609821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174287 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379296 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1890656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379490 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966826 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001791 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000321 :DIS : CHARGE DISTANCE ( 0.0004271 for atom 1 spin 1) 0.0001648 :BIG check (qbig,qrms,qtot) 0.142D-03 0.164D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15075 DISTAN 0.0001723 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002931 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 0.9412 Expected 0.1035 Next 0.0681 All 0.9457 :INFO : Bounds 0.479D-01 0.200D+00 0.147D+01 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 4.085 RED 0.941 PRED 0.104 NEXT 0.068 :INFO : DMIXM and Projections 0.479D-01 0.681D-01 :DIRP : |BROYD|= 0.574D-03 |PRATT|= 0.130D-03 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.289D-02 |PRATT|= 0.603D-03 ANGLE= 11.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175852 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379530 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966794 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724211 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.668 0.000 0.000 175.668 partial forces :FOR003: 3.ATOM 1.562 0.000 0.000 1.562 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.668 partial forces :FCA003: 3.ATOM 0.000 0.000 1.562 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.668000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.562000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.78568 *10**21 V / m**2 V20 TOT/SRF= 0.68042 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39284 0.00000 0.00000 -0.39284 0.00000 0.00000 0.00000 -0.39284 0.00000 0.00000 -0.39284 0.00000 0.00000 0.00000 0.78568 0.00000 0.00000 0.78568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77768 *10**21 V / m**2 V20 TOT/SRF= -2.40555 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38884 0.00000 0.00000 1.38884 0.00000 0.00000 0.00000 1.38884 0.00000 0.00000 1.38884 0.00000 0.00000 0.00000 -2.77768 0.00000 0.00000 -2.77768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83767 *10**21 V / m**2 V20 TOT/SRF= -1.59147 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91883 0.00000 0.00000 0.91883 0.00000 0.00000 0.00000 0.91883 0.00000 0.00000 0.91883 0.00000 0.00000 0.00000 -1.83767 0.00000 0.00000 -1.83767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68062 *10**21 V / m**2 V20 TOT/SRF= 1.45546 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 1.68062 0.00000 0.00000 1.68062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.342 0.000 0.000 779.342 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.942 0.000 0.000 -142.942 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037877E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037877E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437641E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638252E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638252E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :DEN : DENSITY INTEGRALS = -11403.547424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21463 -0.45142 -0.76321 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833334 -3.4833334 -3.4786245 -3.4786245 -3.4731757 :EIG00006: -3.4721603 -2.0988299 -2.0987632 -2.0979116 -2.0978831 :EIG00011: -2.0977894 -2.0977894 -2.0977356 -2.0977356 -2.0965380 :EIG00016: -2.0965305 -2.0872835 -2.0826835 -1.3188360 -1.2844481 :EIG00021: -0.7669524 -0.7669524 -0.7627249 -0.7592108 -0.7592108 :EIG00026: -0.7489055 -0.4059377 -0.3169310 0.0156257 0.0182611 :EIG00031: 0.0182611 0.0391141 0.1086436 0.1086436 0.1356294 :EIG00036: 0.1763804 0.2074597 0.2074597 0.2527572 0.2775648 :EIG00041: 0.2775648 0.3559245 0.3927445 0.3953444 0.4224081 :EIG00046: 0.4224081 0.4392191 0.5192432 0.6255925 0.6255925 :EIG00051: 0.6770704 0.6781844 0.7128712 0.7233867 0.8581508 :EIG00056: 0.8863091 0.9141326 0.9264538 0.9314963 0.9534650 :EIG00061: 0.9534650 0.9553311 0.9752182 0.9752182 1.0668362 :EIG00066: 1.0668362 1.0899737 1.1744030 1.2648390 1.2648390 :EIG00071: 1.2708224 1.3247990 1.4001874 1.4472736 1.4522902 :EIG00076: 1.4522902 1.4640599 1.4640599 1.5430009 1.6150244 :EIG00081: 1.6231862 1.7366669 1.7366669 1.7552332 1.8074273 :EIG00086: 1.8136921 1.8136921 1.8222926 1.8752818 1.9959470 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200721 0.240885 2.00000000 :BAN00039: 39 0.215635 0.297585 2.00000000 :BAN00040: 40 0.234506 0.297585 2.00000000 :BAN00041: 41 0.267202 0.324691 2.00000000 :BAN00042: 42 0.298424 0.357608 2.00000000 :BAN00043: 43 0.304979 0.395342 2.00000000 :BAN00044: 44 0.304979 0.399581 2.00000000 :BAN00045: 45 0.357561 0.422586 1.93174075 :BAN00046: 46 0.358765 0.422586 1.90219437 :BAN00047: 47 0.379307 0.521404 0.08625560 :BAN00048: 48 0.379307 0.534185 0.07980928 :BAN00049: 49 0.464690 0.625593 0.00000000 :BAN00050: 50 0.464690 0.625593 0.00000000 :BAN00051: 51 0.662003 0.781363 0.00000000 :BAN00052: 52 0.678184 0.807566 0.00000000 :BAN00053: 53 0.712871 0.835237 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2706 1.1708 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.815594 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5997 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.747528 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538092 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813871 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496658 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616869 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155834431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378716607 Ry :2S 001: 2S -59.303230005 Ry :2PP001: 2P* -51.005422613 Ry :2P 001: 2P -50.088001439 Ry :3S 001: 3S -5.971835051 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.994 0.000 0.000 -603.994 :1S 002: 1S -860.201293685 Ry :2S 002: 2S -108.334376761 Ry :2PP002: 2P* -96.690836224 Ry :2P 002: 2P -94.003564133 Ry :3S 002: 3S -13.091698190 Ry :3PP002: 3P* -9.180669272 Ry :3P 002: 3P -8.811629775 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.492 0.000 0.000 144.492 :1S 003: 1S -1169.979370659 Ry :2S 003: 2S -157.590181667 Ry :2PP003: 2P* -143.328418462 Ry :2P 003: 2P -138.300411026 Ry :3S 003: 3S -23.588885274 Ry :3PP003: 3P* -18.410106836 Ry :3P 003: 3P -17.639338848 Ry :3DD003: 3D* -8.552511705 Ry :3D 003: 3D -8.418015907 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733458342 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947135 0.000000 14883.121773 14889.068907 :RTO002: 2 38.929694 0.000000 34991.547379 35030.477073 :RTO003: 3 135.807898 0.000000 59854.014344 59989.822243 :RTO004: 4 23.399013 0.000000 439.210888 462.609901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174703 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379298 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175852 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379530 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966794 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001006 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0003077 for atom 1 spin 1) 0.0001110 :BIG check (qbig,qrms,qtot) 0.103D-03 0.115D-03 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15081 DISTAN 0.0001331 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002206 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.7625 Expected 0.0681 Next 0.0802 All 0.7534 :INFO : Bounds 0.635D-01 0.200D+00 0.125D+01 0.635D-01 :DIRM : MEMORY 8/8 RESCALE 4.069 RED 0.763 PRED 0.068 NEXT 0.080 :INFO : DMIXM and Projections 0.635D-01 0.802D-01 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.133D-03 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.602D-03 ANGLE= 11.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379544 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966779 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724198 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.348 0.000 0.000 175.348 partial forces :FOR003: 3.ATOM 1.550 0.000 0.000 1.550 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.348 partial forces :FCA003: 3.ATOM 0.000 0.000 1.550 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.348000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.550000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.78616 *10**21 V / m**2 V20 TOT/SRF= 0.68083 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39308 0.00000 0.00000 -0.39308 0.00000 0.00000 0.00000 -0.39308 0.00000 0.00000 -0.39308 0.00000 0.00000 0.00000 0.78616 0.00000 0.00000 0.78616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77842 *10**21 V / m**2 V20 TOT/SRF= -2.40618 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38921 0.00000 0.00000 1.38921 0.00000 0.00000 0.00000 1.38921 0.00000 0.00000 1.38921 0.00000 0.00000 0.00000 -2.77842 0.00000 0.00000 -2.77842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83823 *10**21 V / m**2 V20 TOT/SRF= -1.59196 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91912 0.00000 0.00000 0.91912 0.00000 0.00000 0.00000 0.91912 0.00000 0.00000 0.91912 0.00000 0.00000 0.00000 -1.83823 0.00000 0.00000 -1.83823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68063 *10**21 V / m**2 V20 TOT/SRF= 1.45547 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 1.68063 0.00000 0.00000 1.68063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.988 0.000 0.000 778.988 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.871 0.000 0.000 -142.871 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038182E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038182E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438265E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438265E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :DEN : DENSITY INTEGRALS = -11403.546260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45140 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21462 -0.45140 -0.76322 v5,v5c,v5x -0.36606 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833343 -3.4833343 -3.4786254 -3.4786254 -3.4731708 :EIG00006: -3.4721555 -2.0988382 -2.0987715 -2.0979200 -2.0978914 :EIG00011: -2.0977972 -2.0977972 -2.0977434 -2.0977434 -2.0965456 :EIG00016: -2.0965381 -2.0872875 -2.0826874 -1.3188454 -1.2844579 :EIG00021: -0.7669572 -0.7669572 -0.7627273 -0.7592156 -0.7592156 :EIG00026: -0.7489080 -0.4059337 -0.3169312 0.0156176 0.0182522 :EIG00031: 0.0182522 0.0391047 0.1086342 0.1086342 0.1356323 :EIG00036: 0.1763848 0.2074638 0.2074638 0.2527603 0.2775686 :EIG00041: 0.2775686 0.3559304 0.3927470 0.3953476 0.4224126 :EIG00046: 0.4224126 0.4392181 0.5192415 0.6255909 0.6255909 :EIG00051: 0.6770694 0.6781848 0.7128694 0.7233913 0.8581490 :EIG00056: 0.8863033 0.9141276 0.9264483 0.9314999 0.9534661 :EIG00061: 0.9534661 0.9553290 0.9752177 0.9752177 1.0668333 :EIG00066: 1.0668333 1.0899737 1.1744039 1.2648371 1.2648371 :EIG00071: 1.2708218 1.3247962 1.4001879 1.4472756 1.4522940 :EIG00076: 1.4522940 1.4640562 1.4640562 1.5430102 1.6150246 :EIG00081: 1.6231880 1.7366674 1.7366674 1.7552304 1.8074267 :EIG00086: 1.8136910 1.8136910 1.8222908 1.8752848 1.9959447 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200726 0.240887 2.00000000 :BAN00039: 39 0.215639 0.297593 2.00000000 :BAN00040: 40 0.234509 0.297593 2.00000000 :BAN00041: 41 0.267206 0.324694 2.00000000 :BAN00042: 42 0.298430 0.357614 2.00000000 :BAN00043: 43 0.304979 0.395346 2.00000000 :BAN00044: 44 0.304979 0.399583 2.00000000 :BAN00045: 45 0.357564 0.422591 1.93173592 :BAN00046: 46 0.358768 0.422591 1.90219109 :BAN00047: 47 0.379311 0.521404 0.08625962 :BAN00048: 48 0.379311 0.534184 0.07981337 :BAN00049: 49 0.464691 0.625591 0.00000000 :BAN00050: 50 0.464691 0.625591 0.00000000 :BAN00051: 51 0.662000 0.781363 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712869 0.835237 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2706 1.1708 2.4448 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.817298 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818300 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5997 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.747430 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.814087 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496664 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616849 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156096324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378731282 Ry :2S 001: 2S -59.303243596 Ry :2PP001: 2P* -51.005436594 Ry :2P 001: 2P -50.088015383 Ry :3S 001: 3S -5.971834960 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.808 0.000 0.000 -603.808 :1S 002: 1S -860.201298759 Ry :2S 002: 2S -108.334382133 Ry :2PP002: 2P* -96.690841435 Ry :2P 002: 2P -94.003569364 Ry :3S 002: 3S -13.091706624 Ry :3PP002: 3P* -9.180677649 Ry :3P 002: 3P -8.811638178 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.435 0.000 0.000 144.435 :1S 003: 1S -1169.979378582 Ry :2S 003: 2S -157.590188650 Ry :2PP003: 2P* -143.328425643 Ry :2P 003: 2P -138.300418174 Ry :3S 003: 3S -23.588889917 Ry :3PP003: 3P* -18.410111515 Ry :3P 003: 3P -17.639343479 Ry :3DD003: 3D* -8.552516470 Ry :3D 003: 3D -8.418020656 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733473268 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947030 0.000000 14883.122226 14889.069256 :RTO002: 2 38.929833 0.000000 34991.547475 35030.477308 :RTO003: 3 135.807907 0.000000 59854.014453 59989.822360 :RTO004: 4 23.399036 0.000000 439.210898 462.609933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379316 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379544 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966779 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000628 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000176 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000173 :DIS : CHARGE DISTANCE ( 0.0002436 for atom 1 spin 1) 0.0000853 :BIG check (qbig,qrms,qtot) 0.812D-04 0.894D-04 0.853D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15082 DISTAN 0.0001135 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0001839 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.8434 Expected 0.0802 Next 0.0796 All 0.8348 :INFO : Bounds 0.761D-01 0.200D+00 0.126D+01 0.761D-01 :DIRM : MEMORY 8/8 RESCALE 4.049 RED 0.843 PRED 0.080 NEXT 0.080 :INFO : DMIXM and Projections 0.761D-01 0.796D-01 :DIRP : |BROYD|= 0.276D-03 |PRATT|= 0.135D-03 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.602D-03 ANGLE= 11.1 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175556 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379537 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.180 0.000 0.000 175.180 partial forces :FOR003: 3.ATOM 1.564 0.000 0.000 1.564 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.180 partial forces :FCA003: 3.ATOM 0.000 0.000 1.564 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.564000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.78512 *10**21 V / m**2 V20 TOT/SRF= 0.67994 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39256 0.00000 0.00000 -0.39256 0.00000 0.00000 0.00000 -0.39256 0.00000 0.00000 -0.39256 0.00000 0.00000 0.00000 0.78512 0.00000 0.00000 0.78512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77824 *10**21 V / m**2 V20 TOT/SRF= -2.40603 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38912 0.00000 0.00000 1.38912 0.00000 0.00000 0.00000 1.38912 0.00000 0.00000 1.38912 0.00000 0.00000 0.00000 -2.77824 0.00000 0.00000 -2.77824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.83863 *10**21 V / m**2 V20 TOT/SRF= -1.59230 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91932 0.00000 0.00000 0.91932 0.00000 0.00000 0.00000 0.91932 0.00000 0.00000 0.91932 0.00000 0.00000 0.00000 -1.83863 0.00000 0.00000 -1.83863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68060 *10**21 V / m**2 V20 TOT/SRF= 1.45545 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68060 0.00000 0.00000 1.68060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.777 0.000 0.000 778.777 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.585 0.000 0.000 -142.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438948E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638360E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638360E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171080E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171080E-01 :DEN : DENSITY INTEGRALS = -11403.545642 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45139 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21461 -0.45139 -0.76322 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833336 -3.4833336 -3.4786248 -3.4786248 -3.4731651 :EIG00006: -3.4721498 -2.0988373 -2.0987707 -2.0979192 -2.0978906 :EIG00011: -2.0977962 -2.0977962 -2.0977424 -2.0977424 -2.0965446 :EIG00016: -2.0965370 -2.0872935 -2.0826934 -1.3188526 -1.2844653 :EIG00021: -0.7669638 -0.7669638 -0.7627317 -0.7592221 -0.7592221 :EIG00026: -0.7489125 -0.4059271 -0.3169271 0.0156114 0.0182449 :EIG00031: 0.0182449 0.0390974 0.1086271 0.1086271 0.1356368 :EIG00036: 0.1763899 0.2074694 0.2074694 0.2527637 0.2775744 :EIG00041: 0.2775744 0.3559369 0.3927509 0.3953514 0.4224180 :EIG00046: 0.4224180 0.4392182 0.5192420 0.6255927 0.6255927 :EIG00051: 0.6770691 0.6781865 0.7128694 0.7233966 0.8581469 :EIG00056: 0.8862970 0.9141246 0.9264428 0.9315033 0.9534673 :EIG00061: 0.9534673 0.9553265 0.9752168 0.9752168 1.0668318 :EIG00066: 1.0668318 1.0899743 1.1744041 1.2648360 1.2648360 :EIG00071: 1.2708234 1.3247942 1.4001900 1.4472792 1.4522975 :EIG00076: 1.4522975 1.4640539 1.4640539 1.5430190 1.6150253 :EIG00081: 1.6231887 1.7366682 1.7366682 1.7552266 1.8074261 :EIG00086: 1.8136911 1.8136911 1.8222893 1.8752885 1.9959432 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200731 0.240891 2.00000000 :BAN00039: 39 0.215644 0.297600 2.00000000 :BAN00040: 40 0.234514 0.297600 2.00000000 :BAN00041: 41 0.267211 0.324698 2.00000000 :BAN00042: 42 0.298436 0.357620 2.00000000 :BAN00043: 43 0.304981 0.395349 2.00000000 :BAN00044: 44 0.304981 0.399587 2.00000000 :BAN00045: 45 0.357569 0.422596 1.93173443 :BAN00046: 46 0.358772 0.422596 1.90219098 :BAN00047: 47 0.379316 0.521407 0.08626365 :BAN00048: 48 0.379316 0.534186 0.07981730 :BAN00049: 49 0.464694 0.625593 0.00000000 :BAN00050: 50 0.464694 0.625593 0.00000000 :BAN00051: 51 0.661999 0.781364 0.00000000 :BAN00052: 52 0.678186 0.807568 0.00000000 :BAN00053: 53 0.712869 0.835237 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50318 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054204 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1900 0.0269 2.1227 4.3115 0.0000 1.3038 1.2706 1.1708 2.4448 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.818761 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.5997 0.2170 0.0566 0.3257 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.747329 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.814233 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616811 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156117122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378739336 Ry :2S 001: 2S -59.303251018 Ry :2PP001: 2P* -51.005444223 Ry :2P 001: 2P -50.088022992 Ry :3S 001: 3S -5.971833292 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.713 0.000 0.000 -603.713 :1S 002: 1S -860.201296689 Ry :2S 002: 2S -108.334380286 Ry :2PP002: 2P* -96.690839502 Ry :2P 002: 2P -94.003567441 Ry :3S 002: 3S -13.091705901 Ry :3PP002: 3P* -9.180676894 Ry :3P 002: 3P -8.811637426 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.206 0.000 0.000 144.206 :1S 003: 1S -1169.979389042 Ry :2S 003: 2S -157.590198227 Ry :2PP003: 2P* -143.328435384 Ry :2P 003: 2P -138.300427887 Ry :3S 003: 3S -23.588897697 Ry :3PP003: 3P* -18.410119314 Ry :3P 003: 3P -17.639351237 Ry :3DD003: 3D* -8.552524300 Ry :3D 003: 3D -8.418028471 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733477988 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946960 0.000000 14883.122666 14889.069626 :RTO002: 2 38.929832 0.000000 34991.547570 35030.477402 :RTO003: 3 135.807961 0.000000 59854.014630 59989.822591 :RTO004: 4 23.399028 0.000000 439.210897 462.609926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853826 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174962 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379359 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175556 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379537 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000520 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000137 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000107 :DIS : CHARGE DISTANCE ( 0.0001980 for atom 1 spin 1) 0.0000686 :BIG check (qbig,qrms,qtot) 0.660D-04 0.726D-04 0.686D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15078 DISTAN 0.0000951 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001530 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.8348 Expected 0.0796 Next 0.0926 All 0.8320 :INFO : Bounds 0.915D-01 0.200D+00 0.108D+01 0.915D-01 :DIRM : MEMORY 8/8 RESCALE 4.184 RED 0.835 PRED 0.080 NEXT 0.093 :INFO : DMIXM and Projections 0.915D-01 0.926D-01 :DIRP : |BROYD|= 0.141D-02 |PRATT|= 0.141D-03 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.619D-02 |PRATT|= 0.603D-03 ANGLE= 10.9 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724185 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.064 0.000 0.000 175.064 partial forces :FOR003: 3.ATOM 1.621 0.000 0.000 1.621 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.064 partial forces :FCA003: 3.ATOM 0.000 0.000 1.621 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.621000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77754 *10**21 V / m**2 V20 TOT/SRF= 0.67337 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38877 0.00000 0.00000 -0.38877 0.00000 0.00000 0.00000 -0.38877 0.00000 0.00000 -0.38877 0.00000 0.00000 0.00000 0.77754 0.00000 0.00000 0.77754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77818 *10**21 V / m**2 V20 TOT/SRF= -2.40597 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38909 0.00000 0.00000 1.38909 0.00000 0.00000 0.00000 1.38909 0.00000 0.00000 1.38909 0.00000 0.00000 0.00000 -2.77818 0.00000 0.00000 -2.77818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84098 *10**21 V / m**2 V20 TOT/SRF= -1.59433 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92049 0.00000 0.00000 0.92049 0.00000 0.00000 0.00000 0.92049 0.00000 0.00000 0.92049 0.00000 0.00000 0.00000 -1.84098 0.00000 0.00000 -1.84098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68049 *10**21 V / m**2 V20 TOT/SRF= 1.45534 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68049 0.00000 0.00000 1.68049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.897 0.000 0.000 777.897 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.565 0.000 0.000 -141.565 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442103E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442103E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638653E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638653E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171059E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171059E-01 :DEN : DENSITY INTEGRALS = -11403.542869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45134 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45134 -0.76324 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833413 -3.4833413 -3.4786327 -3.4786327 -3.4731328 :EIG00006: -3.4721175 -2.0988371 -2.0987704 -2.0979191 -2.0978906 :EIG00011: -2.0977949 -2.0977949 -2.0977411 -2.0977411 -2.0965427 :EIG00016: -2.0965352 -2.0873177 -2.0827174 -1.3188823 -1.2844954 :EIG00021: -0.7669905 -0.7669905 -0.7627485 -0.7592487 -0.7592487 :EIG00026: -0.7489293 -0.4059018 -0.3169131 0.0155855 0.0182154 :EIG00031: 0.0182154 0.0390672 0.1085978 0.1085978 0.1356550 :EIG00036: 0.1764062 0.2074918 0.2074918 0.2527669 0.2775966 :EIG00041: 0.2775966 0.3559685 0.3927703 0.3953567 0.4224398 :EIG00046: 0.4224398 0.4392056 0.5192420 0.6255981 0.6255981 :EIG00051: 0.6770687 0.6781928 0.7128693 0.7234149 0.8581388 :EIG00056: 0.8862709 0.9141118 0.9264194 0.9315174 0.9534709 :EIG00061: 0.9534709 0.9553179 0.9752134 0.9752134 1.0668243 :EIG00066: 1.0668243 1.0899777 1.1744055 1.2648303 1.2648303 :EIG00071: 1.2708290 1.3247861 1.4001952 1.4472928 1.4523112 :EIG00076: 1.4523112 1.4640435 1.4640435 1.5430565 1.6150276 :EIG00081: 1.6231927 1.7366712 1.7366712 1.7552103 1.8074238 :EIG00086: 1.8136903 1.8136903 1.8222840 1.8753047 1.9959370 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200751 0.240906 2.00000000 :BAN00039: 39 0.215664 0.297631 2.00000000 :BAN00040: 40 0.234531 0.297631 2.00000000 :BAN00041: 41 0.267231 0.324707 2.00000000 :BAN00042: 42 0.298458 0.357652 2.00000000 :BAN00043: 43 0.304988 0.395355 2.00000000 :BAN00044: 44 0.304988 0.399605 2.00000000 :BAN00045: 45 0.357590 0.422618 1.93171455 :BAN00046: 46 0.358789 0.422618 1.90217732 :BAN00047: 47 0.379337 0.521416 0.08627360 :BAN00048: 48 0.379337 0.534189 0.07983454 :BAN00049: 49 0.464699 0.625598 0.00000000 :BAN00050: 50 0.464699 0.625598 0.00000000 :BAN00051: 51 0.661992 0.781368 0.00000000 :BAN00052: 52 0.678193 0.807573 0.00000000 :BAN00053: 53 0.712869 0.835237 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4342 6.1899 0.0269 2.1227 4.3114 0.0000 1.3037 1.2706 1.1710 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1847 0.3705 0.2147 6.1158 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.830764 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611510.0156 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1975 1.5997 0.2170 0.0566 0.3257 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.746404 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.814903 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496674 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616701 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156362865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531516527 = 26.2401099559 sum_i Sigma_oo(i)*n(i)/2= 82.3344080579 *n/2= 82.3273539553 :EORB -0.687095125572 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378767904 Ry :2S 001: 2S -59.303283413 Ry :2PP001: 2P* -51.005476692 Ry :2P 001: 2P -50.088055448 Ry :3S 001: 3S -5.971830660 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.329 0.000 0.000 -603.329 :1S 002: 1S -860.201286336 Ry :2S 002: 2S -108.334371795 Ry :2PP002: 2P* -96.690830422 Ry :2P 002: 2P -94.003558434 Ry :3S 002: 3S -13.091705851 Ry :3PP002: 3P* -9.180676717 Ry :3P 002: 3P -8.811637321 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.391 0.000 0.000 143.391 :1S 003: 1S -1169.979433792 Ry :2S 003: 2S -157.590238764 Ry :2PP003: 2P* -143.328476721 Ry :2P 003: 2P -138.300469087 Ry :3S 003: 3S -23.588929310 Ry :3PP003: 3P* -18.410151034 Ry :3P 003: 3P -17.639382753 Ry :3DD003: 3D* -8.552556207 Ry :3D 003: 3D -8.418060307 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733500979 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946661 0.000000 14883.124426 14889.071088 :RTO002: 2 38.929887 0.000000 34991.547912 35030.477799 :RTO003: 3 135.808201 0.000000 59854.015434 59989.823635 :RTO004: 4 23.399011 0.000000 439.210902 462.609913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853926 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379539 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000088 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0000212 for atom 1 spin 1) 0.0000156 :BIG check (qbig,qrms,qtot) 0.706D-05 0.115D-04 0.156D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15059 DISTAN 0.0000161 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000110 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.1301 Expected 0.0926 Next 0.9054 All 0.0795 :INFO : Bounds 0.183D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.915 RED 0.130 PRED 0.093 NEXT 0.905 :INFO : DMIXM and Projections 0.110D+00 0.905D+00 :DIRP : |BROYD|= 0.377D-04 |PRATT|= 0.269D-04 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.830D-04 |PRATT|= 0.577D-04 ANGLE= 25.3 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724166 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.568 0.000 0.000 174.568 partial forces :FOR003: 3.ATOM 1.826 0.000 0.000 1.826 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.568 partial forces :FCA003: 3.ATOM 0.000 0.000 1.826 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.568000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.826000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77665 *10**21 V / m**2 V20 TOT/SRF= 0.67260 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38832 0.00000 0.00000 -0.38832 0.00000 0.00000 0.00000 -0.38832 0.00000 0.00000 -0.38832 0.00000 0.00000 0.00000 0.77665 0.00000 0.00000 0.77665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77805 *10**21 V / m**2 V20 TOT/SRF= -2.40586 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38903 0.00000 0.00000 1.38903 0.00000 0.00000 0.00000 1.38903 0.00000 0.00000 1.38903 0.00000 0.00000 0.00000 -2.77805 0.00000 0.00000 -2.77805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84110 *10**21 V / m**2 V20 TOT/SRF= -1.59444 -0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92055 0.00000 0.00000 0.92055 0.00000 0.00000 0.00000 0.92055 0.00000 0.00000 0.92055 0.00000 0.00000 0.00000 -1.84110 0.00000 0.00000 -1.84110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68048 *10**21 V / m**2 V20 TOT/SRF= 1.45534 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68048 0.00000 0.00000 1.68048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.010 0.000 0.000 778.010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.697 0.000 0.000 -141.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041100E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041100E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442164E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442164E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638655E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171057E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171057E-01 :DEN : DENSITY INTEGRALS = -11403.542977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45135 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45135 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833431 -3.4833431 -3.4786345 -3.4786345 -3.4731305 :EIG00006: -3.4721152 -2.0988382 -2.0987716 -2.0979203 -2.0978918 :EIG00011: -2.0977963 -2.0977963 -2.0977424 -2.0977424 -2.0965440 :EIG00016: -2.0965365 -2.0873164 -2.0827161 -1.3188808 -1.2844938 :EIG00021: -0.7669891 -0.7669891 -0.7627475 -0.7592474 -0.7592474 :EIG00026: -0.7489283 -0.4059038 -0.3169143 0.0155867 0.0182170 :EIG00031: 0.0182170 0.0390687 0.1085993 0.1085993 0.1356540 :EIG00036: 0.1764038 0.2074909 0.2074909 0.2527637 0.2775952 :EIG00041: 0.2775952 0.3559691 0.3927711 0.3953539 0.4224390 :EIG00046: 0.4224390 0.4392028 0.5192416 0.6255981 0.6255981 :EIG00051: 0.6770692 0.6781922 0.7128697 0.7234128 0.8581393 :EIG00056: 0.8862723 0.9141127 0.9264205 0.9315167 0.9534700 :EIG00061: 0.9534700 0.9553187 0.9752134 0.9752134 1.0668245 :EIG00066: 1.0668245 1.0899780 1.1744054 1.2648303 1.2648303 :EIG00071: 1.2708286 1.3247865 1.4001940 1.4472916 1.4523100 :EIG00076: 1.4523100 1.4640439 1.4640439 1.5430543 1.6150275 :EIG00081: 1.6231926 1.7366709 1.7366709 1.7552109 1.8074238 :EIG00086: 1.8136899 1.8136899 1.8222848 1.8753041 1.9959374 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200749 0.240905 2.00000000 :BAN00039: 39 0.215663 0.297629 2.00000000 :BAN00040: 40 0.234530 0.297629 2.00000000 :BAN00041: 41 0.267229 0.324705 2.00000000 :BAN00042: 42 0.298457 0.357652 2.00000000 :BAN00043: 43 0.304988 0.395352 2.00000000 :BAN00044: 44 0.304988 0.399606 2.00000000 :BAN00045: 45 0.357590 0.422617 1.93171371 :BAN00046: 46 0.358789 0.422617 1.90217732 :BAN00047: 47 0.379337 0.521415 0.08627289 :BAN00048: 48 0.379337 0.534188 0.07983608 :BAN00049: 49 0.464697 0.625598 0.00000000 :BAN00050: 50 0.464697 0.625598 0.00000000 :BAN00051: 51 0.661993 0.781367 0.00000000 :BAN00052: 52 0.678192 0.807573 0.00000000 :BAN00053: 53 0.712870 0.835237 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4412 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1134 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.758195 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771110 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808321 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496729 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616175 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154231001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764380 Ry :2S 001: 2S -59.303280823 Ry :2PP001: 2P* -51.005473939 Ry :2P 001: 2P -50.088052710 Ry :3S 001: 3S -5.971830962 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.393 0.000 0.000 -603.393 :1S 002: 1S -860.201290047 Ry :2S 002: 2S -108.334374784 Ry :2PP002: 2P* -96.690833552 Ry :2P 002: 2P -94.003561546 Ry :3S 002: 3S -13.091707145 Ry :3PP002: 3P* -9.180678012 Ry :3P 002: 3P -8.811638591 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.499 0.000 0.000 143.499 :1S 003: 1S -1169.979429456 Ry :2S 003: 2S -157.590235034 Ry :2PP003: 2P* -143.328472870 Ry :2P 003: 2P -138.300465257 Ry :3S 003: 3S -23.588926998 Ry :3PP003: 3P* -18.410148704 Ry :3P 003: 3P -17.639380455 Ry :3DD003: 3D* -8.552553840 Ry :3D 003: 3D -8.418057951 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733501238 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946376 0.000000 14883.124336 14889.070712 :RTO002: 2 38.930776 0.000000 34991.547934 35030.478710 :RTO003: 3 135.809344 0.000000 59854.015378 59989.824722 :RTO004: 4 23.399088 0.000000 439.210904 462.609992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1877956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182229 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380908 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001105 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000376 :DIS : CHARGE DISTANCE ( 0.0015495 for atom 1 spin 1) 0.0005869 :BIG check (qbig,qrms,qtot) 0.517D-03 0.596D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15058 DISTAN 0.0002255 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004472 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 30.3279 Expected 0.9054 Next 0.0264 All 36.3674 :INFO : Bounds 0.552D-01 0.200D+00 0.379D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.966 RED 30.328 PRED 0.905 NEXT 0.026 :INFO : DMIXM and Projections 0.552D-01 0.264D-01 :DIRP : |BROYD|= 0.402D-04 |PRATT|= 0.191D-03 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.773D-04 |PRATT|= 0.105D-02 ANGLE= 78.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379526 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722166 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.617 0.000 0.000 174.617 partial forces :FOR003: 3.ATOM 1.802 0.000 0.000 1.802 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.617 partial forces :FCA003: 3.ATOM 0.000 0.000 1.802 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.617000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.802000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77759 *10**21 V / m**2 V20 TOT/SRF= 0.67341 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38879 0.00000 0.00000 -0.38879 0.00000 0.00000 0.00000 -0.38879 0.00000 0.00000 -0.38879 0.00000 0.00000 0.00000 0.77759 0.00000 0.00000 0.77759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77820 *10**21 V / m**2 V20 TOT/SRF= -2.40599 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38910 0.00000 0.00000 1.38910 0.00000 0.00000 0.00000 1.38910 0.00000 0.00000 1.38910 0.00000 0.00000 0.00000 -2.77820 0.00000 0.00000 -2.77820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84104 *10**21 V / m**2 V20 TOT/SRF= -1.59439 -0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92052 0.00000 0.00000 0.92052 0.00000 0.00000 0.00000 0.92052 0.00000 0.00000 0.92052 0.00000 0.00000 0.00000 -1.84104 0.00000 0.00000 -1.84104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54427E+00 :EFG004: EFG = 1.68049 *10**21 V / m**2 V20 TOT/SRF= 1.45535 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 1.68049 0.00000 0.00000 1.68049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.951 0.000 0.000 777.951 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.707 0.000 0.000 -141.707 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442090E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442090E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638645E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171059E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171059E-01 :DEN : DENSITY INTEGRALS = -11403.542913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45135 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45135 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833439 -3.4833439 -3.4786354 -3.4786354 -3.4731345 :EIG00006: -3.4721192 -2.0988387 -2.0987721 -2.0979208 -2.0978922 :EIG00011: -2.0977966 -2.0977966 -2.0977427 -2.0977427 -2.0965443 :EIG00016: -2.0965368 -2.0873156 -2.0827153 -1.3188802 -1.2844933 :EIG00021: -0.7669883 -0.7669883 -0.7627467 -0.7592466 -0.7592466 :EIG00026: -0.7489275 -0.4059043 -0.3169150 0.0155872 0.0182175 :EIG00031: 0.0182175 0.0390692 0.1085999 0.1085999 0.1356532 :EIG00036: 0.1764038 0.2074894 0.2074894 0.2527636 0.2775940 :EIG00041: 0.2775940 0.3559664 0.3927689 0.3953536 0.4224374 :EIG00046: 0.4224374 0.4392026 0.5192413 0.6255966 0.6255966 :EIG00051: 0.6770687 0.6781921 0.7128692 0.7234126 0.8581395 :EIG00056: 0.8862728 0.9141125 0.9264209 0.9315162 0.9534702 :EIG00061: 0.9534702 0.9553190 0.9752137 0.9752137 1.0668245 :EIG00066: 1.0668245 1.0899775 1.1744057 1.2648304 1.2648304 :EIG00071: 1.2708282 1.3247867 1.4001936 1.4472912 1.4523099 :EIG00076: 1.4523099 1.4640439 1.4640439 1.5430542 1.6150273 :EIG00081: 1.6231929 1.7366709 1.7366709 1.7552114 1.8074240 :EIG00086: 1.8136899 1.8136899 1.8222846 1.8753036 1.9959374 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200748 0.240904 2.00000000 :BAN00039: 39 0.215662 0.297629 2.00000000 :BAN00040: 40 0.234529 0.297629 2.00000000 :BAN00041: 41 0.267228 0.324704 2.00000000 :BAN00042: 42 0.298455 0.357650 2.00000000 :BAN00043: 43 0.304987 0.395352 2.00000000 :BAN00044: 44 0.304987 0.399604 2.00000000 :BAN00045: 45 0.357588 0.422615 1.93171540 :BAN00046: 46 0.358787 0.422615 1.90217825 :BAN00047: 47 0.379334 0.521414 0.08627255 :BAN00048: 48 0.379334 0.534188 0.07983380 :BAN00049: 49 0.464696 0.625597 0.00000000 :BAN00050: 50 0.464696 0.625597 0.00000000 :BAN00051: 51 0.661993 0.781367 0.00000000 :BAN00052: 52 0.678192 0.807573 0.00000000 :BAN00053: 53 0.712869 0.835237 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4412 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1134 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.757214 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819031 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771067 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538252 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808311 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496729 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616185 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154270019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378767245 Ry :2S 001: 2S -59.303283699 Ry :2PP001: 2P* -51.005476841 Ry :2P 001: 2P -50.088055610 Ry :3S 001: 3S -5.971832937 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.355 0.000 0.000 -603.355 :1S 002: 1S -860.201287669 Ry :2S 002: 2S -108.334373124 Ry :2PP002: 2P* -96.690831748 Ry :2P 002: 2P -94.003559761 Ry :3S 002: 3S -13.091707445 Ry :3PP002: 3P* -9.180678318 Ry :3P 002: 3P -8.811638929 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.506 0.000 0.000 143.506 :1S 003: 1S -1169.979430297 Ry :2S 003: 2S -157.590235505 Ry :2PP003: 2P* -143.328473421 Ry :2P 003: 2P -138.300465794 Ry :3S 003: 3S -23.588926507 Ry :3PP003: 3P* -18.410148228 Ry :3P 003: 3P -17.639379958 Ry :3DD003: 3D* -8.552553398 Ry :3D 003: 3D -8.418057502 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733501268 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946375 0.000000 14883.124330 14889.070705 :RTO002: 2 38.930791 0.000000 34991.547887 35030.478678 :RTO003: 3 135.809330 0.000000 59854.015393 59989.824723 :RTO004: 4 23.399090 0.000000 439.210904 462.609994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1877820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380895 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379526 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006513 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000376 :DIS : CHARGE DISTANCE ( 0.0015401 for atom 1 spin 1) 0.0005845 :BIG check (qbig,qrms,qtot) 0.513D-03 0.593D-03 0.585D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15060 DISTAN 0.0002248 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004452 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.9963 Expected 0.0264 Next 0.0161 All 0.9957 :INFO : Bounds 0.555D-01 0.200D+00 0.622D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 4.008 RED 0.996 PRED 0.026 NEXT 0.016 :INFO : DMIXM and Projections 0.555D-01 0.161D-01 :DIRP : |BROYD|= 0.875D-04 |PRATT|= 0.193D-03 ANGLE= 107.9 DEGREES :DIRB : |BROYD|= 0.182D-03 |PRATT|= 0.105D-02 ANGLE= 104.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175173 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.596 0.000 0.000 174.596 partial forces :FOR003: 3.ATOM 1.799 0.000 0.000 1.799 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.596 partial forces :FCA003: 3.ATOM 0.000 0.000 1.799 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.596000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.799000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77589 *10**21 V / m**2 V20 TOT/SRF= 0.67194 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38794 0.00000 0.00000 -0.38794 0.00000 0.00000 0.00000 -0.38794 0.00000 0.00000 -0.38794 0.00000 0.00000 0.00000 0.77589 0.00000 0.00000 0.77589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77804 *10**21 V / m**2 V20 TOT/SRF= -2.40585 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38902 0.00000 0.00000 1.38902 0.00000 0.00000 0.00000 1.38902 0.00000 0.00000 1.38902 0.00000 0.00000 0.00000 -2.77804 0.00000 0.00000 -2.77804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84124 *10**21 V / m**2 V20 TOT/SRF= -1.59456 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92062 0.00000 0.00000 0.92062 0.00000 0.00000 0.00000 0.92062 0.00000 0.00000 0.92062 0.00000 0.00000 0.00000 -1.84124 0.00000 0.00000 -1.84124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68048 *10**21 V / m**2 V20 TOT/SRF= 1.45534 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68048 0.00000 0.00000 1.68048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.070 0.000 0.000 778.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.770 0.000 0.000 -141.770 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041191E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442276E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442276E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638667E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638667E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :DEN : DENSITY INTEGRALS = -11403.542868 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45135 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45135 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833409 -3.4833409 -3.4786323 -3.4786323 -3.4731242 :EIG00006: -3.4721088 -2.0988412 -2.0987745 -2.0979233 -2.0978948 :EIG00011: -2.0977994 -2.0977994 -2.0977456 -2.0977456 -2.0965473 :EIG00016: -2.0965397 -2.0873173 -2.0827170 -1.3188829 -1.2844961 :EIG00021: -0.7669900 -0.7669900 -0.7627483 -0.7592483 -0.7592483 :EIG00026: -0.7489291 -0.4059039 -0.3169145 0.0155849 0.0182150 :EIG00031: 0.0182150 0.0390667 0.1085972 0.1085972 0.1356548 :EIG00036: 0.1764041 0.2074934 0.2074934 0.2527650 0.2775967 :EIG00041: 0.2775967 0.3559737 0.3927746 0.3953555 0.4224419 :EIG00046: 0.4224419 0.4392044 0.5192414 0.6255997 0.6255997 :EIG00051: 0.6770698 0.6781918 0.7128698 0.7234132 0.8581387 :EIG00056: 0.8862714 0.9141121 0.9264197 0.9315177 0.9534697 :EIG00061: 0.9534697 0.9553183 0.9752129 0.9752129 1.0668239 :EIG00066: 1.0668239 1.0899786 1.1744051 1.2648298 1.2648298 :EIG00071: 1.2708285 1.3247859 1.4001944 1.4472919 1.4523106 :EIG00076: 1.4523106 1.4640434 1.4640434 1.5430545 1.6150278 :EIG00081: 1.6231924 1.7366708 1.7366708 1.7552103 1.8074234 :EIG00086: 1.8136896 1.8136896 1.8222851 1.8753048 1.9959371 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200750 0.240906 2.00000000 :BAN00039: 39 0.215665 0.297630 2.00000000 :BAN00040: 40 0.234531 0.297630 2.00000000 :BAN00041: 41 0.267231 0.324708 2.00000000 :BAN00042: 42 0.298459 0.357657 2.00000000 :BAN00043: 43 0.304990 0.395354 2.00000000 :BAN00044: 44 0.304990 0.399609 2.00000000 :BAN00045: 45 0.357593 0.422620 1.93171471 :BAN00046: 46 0.358792 0.422620 1.90218113 :BAN00047: 47 0.379341 0.521417 0.08627837 :BAN00048: 48 0.379341 0.534188 0.07984374 :BAN00049: 49 0.464700 0.625600 0.00000000 :BAN00050: 50 0.464700 0.625600 0.00000000 :BAN00051: 51 0.661993 0.781368 0.00000000 :BAN00052: 52 0.678192 0.807572 0.00000000 :BAN00053: 53 0.712870 0.835237 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1133 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.759523 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771249 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808365 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496731 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616160 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154248288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378763081 Ry :2S 001: 2S -59.303278261 Ry :2PP001: 2P* -51.005471540 Ry :2P 001: 2P -50.088050296 Ry :3S 001: 3S -5.971827308 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.433 0.000 0.000 -603.433 :1S 002: 1S -860.201298488 Ry :2S 002: 2S -108.334381651 Ry :2PP002: 2P* -96.690840710 Ry :2P 002: 2P -94.003568665 Ry :3S 002: 3S -13.091710425 Ry :3PP002: 3P* -9.180681271 Ry :3P 002: 3P -8.811641787 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.564 0.000 0.000 143.564 :1S 003: 1S -1169.979426132 Ry :2S 003: 2S -157.590232559 Ry :2PP003: 2P* -143.328470224 Ry :2P 003: 2P -138.300462640 Ry :3S 003: 3S -23.588926555 Ry :3PP003: 3P* -18.410148235 Ry :3P 003: 3P -17.639380030 Ry :3DD003: 3D* -8.552553312 Ry :3D 003: 3D -8.418057439 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733505648 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946361 0.000000 14883.124374 14889.070735 :RTO002: 2 38.930803 0.000000 34991.548035 35030.478839 :RTO003: 3 135.809347 0.000000 59854.015304 59989.824651 :RTO004: 4 23.399097 0.000000 439.210906 462.610004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1878219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175173 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006583 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000398 :DIS : CHARGE DISTANCE ( 0.0015736 for atom 1 spin 1) 0.0005960 :BIG check (qbig,qrms,qtot) 0.525D-03 0.605D-03 0.596D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15056 DISTAN 0.0002277 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004521 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 1.0141 Expected 0.0161 Next 0.0155 All 1.0153 :INFO : Bounds 0.546D-01 0.200D+00 0.646D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 1.014 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.546D-01 0.155D-01 :DIRP : |BROYD|= 0.634D-05 |PRATT|= 0.194D-03 ANGLE= 113.4 DEGREES :DIRB : |BROYD|= 0.238D-04 |PRATT|= 0.105D-02 ANGLE= 105.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532519 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.637 0.000 0.000 174.637 partial forces :FOR003: 3.ATOM 1.794 0.000 0.000 1.794 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.637 partial forces :FCA003: 3.ATOM 0.000 0.000 1.794 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.637000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.794000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77601 *10**21 V / m**2 V20 TOT/SRF= 0.67204 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38800 0.00000 0.00000 -0.38800 0.00000 0.00000 0.00000 -0.38800 0.00000 0.00000 -0.38800 0.00000 0.00000 0.00000 0.77601 0.00000 0.00000 0.77601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77807 *10**21 V / m**2 V20 TOT/SRF= -2.40588 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38903 0.00000 0.00000 1.38903 0.00000 0.00000 0.00000 1.38903 0.00000 0.00000 1.38903 0.00000 0.00000 0.00000 -2.77807 0.00000 0.00000 -2.77807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84125 *10**21 V / m**2 V20 TOT/SRF= -1.59457 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92062 0.00000 0.00000 0.92062 0.00000 0.00000 0.00000 0.92062 0.00000 0.00000 0.92062 0.00000 0.00000 0.00000 -1.84125 0.00000 0.00000 -1.84125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68048 *10**21 V / m**2 V20 TOT/SRF= 1.45534 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68048 0.00000 0.00000 1.68048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.065 0.000 0.000 778.065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.782 0.000 0.000 -141.782 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041185E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041185E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638668E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171054E-01 :DEN : DENSITY INTEGRALS = -11403.542793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45135 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45135 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833404 -3.4833404 -3.4786318 -3.4786318 -3.4731238 :EIG00006: -3.4721084 -2.0988420 -2.0987754 -2.0979242 -2.0978956 :EIG00011: -2.0978003 -2.0978003 -2.0977465 -2.0977465 -2.0965482 :EIG00016: -2.0965407 -2.0873175 -2.0827172 -1.3188835 -1.2844967 :EIG00021: -0.7669902 -0.7669902 -0.7627485 -0.7592485 -0.7592485 :EIG00026: -0.7489293 -0.4059038 -0.3169146 0.0155844 0.0182144 :EIG00031: 0.0182144 0.0390661 0.1085966 0.1085966 0.1356549 :EIG00036: 0.1764044 0.2074938 0.2074938 0.2527657 0.2775970 :EIG00041: 0.2775970 0.3559741 0.3927748 0.3953561 0.4224423 :EIG00046: 0.4224423 0.4392049 0.5192413 0.6255998 0.6255998 :EIG00051: 0.6770698 0.6781918 0.7128697 0.7234134 0.8581386 :EIG00056: 0.8862711 0.9141118 0.9264194 0.9315179 0.9534698 :EIG00061: 0.9534698 0.9553181 0.9752128 0.9752128 1.0668237 :EIG00066: 1.0668237 1.0899786 1.1744051 1.2648297 1.2648297 :EIG00071: 1.2708284 1.3247856 1.4001945 1.4472921 1.4523108 :EIG00076: 1.4523108 1.4640432 1.4640432 1.5430547 1.6150279 :EIG00081: 1.6231924 1.7366708 1.7366708 1.7552102 1.8074233 :EIG00086: 1.8136895 1.8136895 1.8222851 1.8753048 1.9959370 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200750 0.240906 2.00000000 :BAN00039: 39 0.215666 0.297631 2.00000000 :BAN00040: 40 0.234531 0.297631 2.00000000 :BAN00041: 41 0.267231 0.324708 2.00000000 :BAN00042: 42 0.298460 0.357657 2.00000000 :BAN00043: 43 0.304990 0.395354 2.00000000 :BAN00044: 44 0.304990 0.399609 2.00000000 :BAN00045: 45 0.357594 0.422620 1.93171307 :BAN00046: 46 0.358792 0.422620 1.90217918 :BAN00047: 47 0.379341 0.521417 0.08627748 :BAN00048: 48 0.379341 0.534188 0.07984320 :BAN00049: 49 0.464700 0.625600 0.00000000 :BAN00050: 50 0.464700 0.625600 0.00000000 :BAN00051: 51 0.661993 0.781368 0.00000000 :BAN00052: 52 0.678192 0.807572 0.00000000 :BAN00053: 53 0.712870 0.835237 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1133 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.759506 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819042 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2172 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771285 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808373 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496731 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616157 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154265221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764503 Ry :2S 001: 2S -59.303279012 Ry :2PP001: 2P* -51.005472390 Ry :2P 001: 2P -50.088051138 Ry :3S 001: 3S -5.971826893 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.430 0.000 0.000 -603.430 :1S 002: 1S -860.201300154 Ry :2S 002: 2S -108.334383072 Ry :2PP002: 2P* -96.690842173 Ry :2P 002: 2P -94.003570123 Ry :3S 002: 3S -13.091711365 Ry :3PP002: 3P* -9.180682205 Ry :3P 002: 3P -8.811642712 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.574 0.000 0.000 143.574 :1S 003: 1S -1169.979425685 Ry :2S 003: 2S -157.590232235 Ry :2PP003: 2P* -143.328469875 Ry :2P 003: 2P -138.300462295 Ry :3S 003: 3S -23.588926515 Ry :3PP003: 3P* -18.410148191 Ry :3P 003: 3P -17.639379993 Ry :3DD003: 3D* -8.552553262 Ry :3D 003: 3D -8.418057390 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733506854 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946354 0.000000 14883.124401 14889.070756 :RTO002: 2 38.930815 0.000000 34991.548051 35030.478866 :RTO003: 3 135.809346 0.000000 59854.015291 59989.824637 :RTO004: 4 23.399100 0.000000 439.210907 462.610007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1878249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182335 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380923 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532519 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006611 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001122 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000404 :DIS : CHARGE DISTANCE ( 0.0015771 for atom 1 spin 1) 0.0005977 :BIG check (qbig,qrms,qtot) 0.526D-03 0.606D-03 0.598D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15056 DISTAN 0.0002282 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004528 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 1.0018 Expected 0.0155 Next 0.0153 All 1.0016 :INFO : Bounds 0.545D-01 0.200D+00 0.653D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.067 RED 1.002 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.545D-01 0.153D-01 :DIRP : |BROYD|= 0.105D-04 |PRATT|= 0.196D-03 ANGLE= 89.3 DEGREES :DIRB : |BROYD|= 0.403D-04 |PRATT|= 0.105D-02 ANGLE= 100.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379514 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.635 0.000 0.000 174.635 partial forces :FOR003: 3.ATOM 1.792 0.000 0.000 1.792 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.635 partial forces :FCA003: 3.ATOM 0.000 0.000 1.792 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.635000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.792000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77598 *10**21 V / m**2 V20 TOT/SRF= 0.67202 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38799 0.00000 0.00000 -0.38799 0.00000 0.00000 0.00000 -0.38799 0.00000 0.00000 -0.38799 0.00000 0.00000 0.00000 0.77598 0.00000 0.00000 0.77598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77808 *10**21 V / m**2 V20 TOT/SRF= -2.40589 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38904 0.00000 0.00000 1.38904 0.00000 0.00000 0.00000 1.38904 0.00000 0.00000 1.38904 0.00000 0.00000 0.00000 -2.77808 0.00000 0.00000 -2.77808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84123 *10**21 V / m**2 V20 TOT/SRF= -1.59455 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92061 0.00000 0.00000 0.92061 0.00000 0.00000 0.00000 0.92061 0.00000 0.00000 0.92061 0.00000 0.00000 0.00000 -1.84123 0.00000 0.00000 -1.84123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68048 *10**21 V / m**2 V20 TOT/SRF= 1.45534 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68048 0.00000 0.00000 1.68048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.066 0.000 0.000 778.066 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.739 0.000 0.000 -141.739 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442303E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638671E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638671E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171053E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171053E-01 :DEN : DENSITY INTEGRALS = -11403.542700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45135 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45135 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833399 -3.4833399 -3.4786313 -3.4786313 -3.4731233 :EIG00006: -3.4721080 -2.0988421 -2.0987755 -2.0979242 -2.0978957 :EIG00011: -2.0978004 -2.0978004 -2.0977466 -2.0977466 -2.0965483 :EIG00016: -2.0965408 -2.0873183 -2.0827180 -1.3188844 -1.2844976 :EIG00021: -0.7669910 -0.7669910 -0.7627492 -0.7592492 -0.7592492 :EIG00026: -0.7489300 -0.4059031 -0.3169140 0.0155836 0.0182135 :EIG00031: 0.0182135 0.0390652 0.1085957 0.1085957 0.1356554 :EIG00036: 0.1764050 0.2074945 0.2074945 0.2527665 0.2775978 :EIG00041: 0.2775978 0.3559747 0.3927752 0.3953567 0.4224430 :EIG00046: 0.4224430 0.4392055 0.5192415 0.6256002 0.6256002 :EIG00051: 0.6770698 0.6781919 0.7128698 0.7234139 0.8581382 :EIG00056: 0.8862705 0.9141116 0.9264189 0.9315183 0.9534699 :EIG00061: 0.9534699 0.9553176 0.9752126 0.9752126 1.0668236 :EIG00066: 1.0668236 1.0899787 1.1744049 1.2648296 1.2648296 :EIG00071: 1.2708286 1.3247854 1.4001950 1.4472926 1.4523111 :EIG00076: 1.4523111 1.4640430 1.4640430 1.5430553 1.6150280 :EIG00081: 1.6231923 1.7366709 1.7366709 1.7552097 1.8074232 :EIG00086: 1.8136896 1.8136896 1.8222849 1.8753052 1.9959368 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200750 0.240907 2.00000000 :BAN00039: 39 0.215666 0.297631 2.00000000 :BAN00040: 40 0.234532 0.297631 2.00000000 :BAN00041: 41 0.267232 0.324709 2.00000000 :BAN00042: 42 0.298461 0.357658 2.00000000 :BAN00043: 43 0.304990 0.395355 2.00000000 :BAN00044: 44 0.304990 0.399610 2.00000000 :BAN00045: 45 0.357594 0.422621 1.93171016 :BAN00046: 46 0.358793 0.422621 1.90217537 :BAN00047: 47 0.379342 0.521417 0.08627528 :BAN00048: 48 0.379342 0.534189 0.07984156 :BAN00049: 49 0.464701 0.625600 0.00000000 :BAN00050: 50 0.464701 0.625600 0.00000000 :BAN00051: 51 0.661993 0.781368 0.00000000 :BAN00052: 52 0.678192 0.807572 0.00000000 :BAN00053: 53 0.712870 0.835238 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052021 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1133 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.759522 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771312 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808377 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496732 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616146 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154268976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378766654 Ry :2S 001: 2S -59.303280208 Ry :2PP001: 2P* -51.005473723 Ry :2P 001: 2P -50.088052458 Ry :3S 001: 3S -5.971826484 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.433 0.000 0.000 -603.433 :1S 002: 1S -860.201301715 Ry :2S 002: 2S -108.334384235 Ry :2PP002: 2P* -96.690843412 Ry :2P 002: 2P -94.003571352 Ry :3S 002: 3S -13.091711519 Ry :3PP002: 3P* -9.180682351 Ry :3P 002: 3P -8.811642840 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.540 0.000 0.000 143.540 :1S 003: 1S -1169.979425913 Ry :2S 003: 2S -157.590232590 Ry :2PP003: 2P* -143.328470203 Ry :2P 003: 2P -138.300462627 Ry :3S 003: 3S -23.588927215 Ry :3PP003: 3P* -18.410148885 Ry :3P 003: 3P -17.639380694 Ry :3DD003: 3D* -8.552553942 Ry :3D 003: 3D -8.418058074 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733507211 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946348 0.000000 14883.124462 14889.070810 :RTO002: 2 38.930811 0.000000 34991.548088 35030.478900 :RTO003: 3 135.809354 0.000000 59854.015285 59989.824639 :RTO004: 4 23.399098 0.000000 439.210907 462.610005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1878266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380929 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001129 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000404 :DIS : CHARGE DISTANCE ( 0.0015781 for atom 1 spin 1) 0.0005981 :BIG check (qbig,qrms,qtot) 0.526D-03 0.606D-03 0.598D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15056 DISTAN 0.0002283 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004530 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 1.0006 Expected 0.0153 Next 0.0148 All 1.0004 :INFO : Bounds 0.545D-01 0.200D+00 0.676D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.097 RED 1.001 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.545D-01 0.148D-01 :DIRP : |BROYD|= 0.204D-04 |PRATT|= 0.197D-03 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.288D-04 |PRATT|= 0.105D-02 ANGLE= 108.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.633 0.000 0.000 174.633 partial forces :FOR003: 3.ATOM 1.801 0.000 0.000 1.801 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.633 partial forces :FCA003: 3.ATOM 0.000 0.000 1.801 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.633000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.801000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77592 *10**21 V / m**2 V20 TOT/SRF= 0.67196 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38796 0.00000 0.00000 -0.38796 0.00000 0.00000 0.00000 -0.38796 0.00000 0.00000 -0.38796 0.00000 0.00000 0.00000 0.77592 0.00000 0.00000 0.77592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77794 *10**21 V / m**2 V20 TOT/SRF= -2.40577 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38897 0.00000 0.00000 1.38897 0.00000 0.00000 0.00000 1.38897 0.00000 0.00000 1.38897 0.00000 0.00000 0.00000 -2.77794 0.00000 0.00000 -2.77794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84126 *10**21 V / m**2 V20 TOT/SRF= -1.59458 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92063 0.00000 0.00000 0.92063 0.00000 0.00000 0.00000 0.92063 0.00000 0.00000 0.92063 0.00000 0.00000 0.00000 -1.84126 0.00000 0.00000 -1.84126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68047 *10**21 V / m**2 V20 TOT/SRF= 1.45533 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68047 0.00000 0.00000 1.68047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.070 0.000 0.000 778.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.769 0.000 0.000 -141.769 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638672E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638672E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171052E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171052E-01 :DEN : DENSITY INTEGRALS = -11403.542747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45135 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45135 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833394 -3.4833394 -3.4786308 -3.4786308 -3.4731232 :EIG00006: -3.4721078 -2.0988418 -2.0987752 -2.0979239 -2.0978954 :EIG00011: -2.0978001 -2.0978001 -2.0977463 -2.0977463 -2.0965480 :EIG00016: -2.0965405 -2.0873182 -2.0827179 -1.3188842 -1.2844974 :EIG00021: -0.7669910 -0.7669910 -0.7627491 -0.7592492 -0.7592492 :EIG00026: -0.7489300 -0.4059031 -0.3169141 0.0155838 0.0182137 :EIG00031: 0.0182137 0.0390654 0.1085959 0.1085959 0.1356554 :EIG00036: 0.1764051 0.2074946 0.2074946 0.2527668 0.2775978 :EIG00041: 0.2775978 0.3559749 0.3927753 0.3953572 0.4224432 :EIG00046: 0.4224432 0.4392060 0.5192415 0.6256003 0.6256003 :EIG00051: 0.6770697 0.6781919 0.7128697 0.7234140 0.8581383 :EIG00056: 0.8862705 0.9141116 0.9264188 0.9315183 0.9534699 :EIG00061: 0.9534699 0.9553177 0.9752126 0.9752126 1.0668236 :EIG00066: 1.0668236 1.0899786 1.1744050 1.2648296 1.2648296 :EIG00071: 1.2708286 1.3247854 1.4001950 1.4472926 1.4523112 :EIG00076: 1.4523112 1.4640431 1.4640431 1.5430553 1.6150280 :EIG00081: 1.6231923 1.7366709 1.7366709 1.7552099 1.8074232 :EIG00086: 1.8136896 1.8136896 1.8222849 1.8753051 1.9959369 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200751 0.240907 2.00000000 :BAN00039: 39 0.215667 0.297631 2.00000000 :BAN00040: 40 0.234532 0.297631 2.00000000 :BAN00041: 41 0.267232 0.324709 2.00000000 :BAN00042: 42 0.298461 0.357658 2.00000000 :BAN00043: 43 0.304990 0.395355 2.00000000 :BAN00044: 44 0.304990 0.399610 2.00000000 :BAN00045: 45 0.357595 0.422621 1.93171003 :BAN00046: 46 0.358793 0.422621 1.90217529 :BAN00047: 47 0.379342 0.521417 0.08627528 :BAN00048: 48 0.379342 0.534189 0.07984157 :BAN00049: 49 0.464701 0.625600 0.00000000 :BAN00050: 50 0.464701 0.625600 0.00000000 :BAN00051: 51 0.661993 0.781368 0.00000000 :BAN00052: 52 0.678192 0.807572 0.00000000 :BAN00053: 53 0.712870 0.835238 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1133 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.759408 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2172 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771313 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538256 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808384 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496732 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616150 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154251632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378766425 Ry :2S 001: 2S -59.303279846 Ry :2PP001: 2P* -51.005473370 Ry :2P 001: 2P -50.088052105 Ry :3S 001: 3S -5.971826086 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.437 0.000 0.000 -603.437 :1S 002: 1S -860.201300744 Ry :2S 002: 2S -108.334383459 Ry :2PP002: 2P* -96.690842601 Ry :2P 002: 2P -94.003570545 Ry :3S 002: 3S -13.091711179 Ry :3PP002: 3P* -9.180682018 Ry :3P 002: 3P -8.811642515 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.566 0.000 0.000 143.566 :1S 003: 1S -1169.979425949 Ry :2S 003: 2S -157.590232611 Ry :2PP003: 2P* -143.328470224 Ry :2P 003: 2P -138.300462649 Ry :3S 003: 3S -23.588927225 Ry :3PP003: 3P* -18.410148895 Ry :3P 003: 3P -17.639380704 Ry :3DD003: 3D* -8.552553951 Ry :3D 003: 3D -8.418058082 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733507111 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946347 0.000000 14883.124455 14889.070802 :RTO002: 2 38.930810 0.000000 34991.548057 35030.478867 :RTO003: 3 135.809355 0.000000 59854.015294 59989.824649 :RTO004: 4 23.399098 0.000000 439.210907 462.610005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1878306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182345 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380931 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006622 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001128 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000403 :DIS : CHARGE DISTANCE ( 0.0015812 for atom 1 spin 1) 0.0005991 :BIG check (qbig,qrms,qtot) 0.527D-03 0.608D-03 0.599D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15055 DISTAN 0.0002290 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004537 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 1.0023 Expected 0.0148 Next 0.0141 All 1.0017 :INFO : Bounds 0.544D-01 0.200D+00 0.708D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 1.002 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.544D-01 0.141D-01 :DIRP : |BROYD|= 0.456D-04 |PRATT|= 0.199D-03 ANGLE= 117.7 DEGREES :DIRB : |BROYD|= 0.671D-04 |PRATT|= 0.105D-02 ANGLE= 110.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175161 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379518 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.633 0.000 0.000 174.633 partial forces :FOR003: 3.ATOM 1.797 0.000 0.000 1.797 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.633 partial forces :FCA003: 3.ATOM 0.000 0.000 1.797 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.633000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.797000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77579 *10**21 V / m**2 V20 TOT/SRF= 0.67185 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38789 0.00000 0.00000 -0.38789 0.00000 0.00000 0.00000 -0.38789 0.00000 0.00000 -0.38789 0.00000 0.00000 0.00000 0.77579 0.00000 0.00000 0.77579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77763 *10**21 V / m**2 V20 TOT/SRF= -2.40550 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38882 0.00000 0.00000 1.38882 0.00000 0.00000 0.00000 1.38882 0.00000 0.00000 1.38882 0.00000 0.00000 0.00000 -2.77763 0.00000 0.00000 -2.77763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84133 *10**21 V / m**2 V20 TOT/SRF= -1.59463 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92066 0.00000 0.00000 0.92066 0.00000 0.00000 0.00000 0.92066 0.00000 0.00000 0.92066 0.00000 0.00000 0.00000 -1.84133 0.00000 0.00000 -1.84133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68044 *10**21 V / m**2 V20 TOT/SRF= 1.45531 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 1.68044 0.00000 0.00000 1.68044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.076 0.000 0.000 778.076 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.816 0.000 0.000 -141.816 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041387E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442397E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638674E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171049E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171049E-01 :DEN : DENSITY INTEGRALS = -11403.542816 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45135 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45135 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833382 -3.4833382 -3.4786296 -3.4786296 -3.4731228 :EIG00006: -3.4721075 -2.0988411 -2.0987745 -2.0979233 -2.0978947 :EIG00011: -2.0977995 -2.0977995 -2.0977456 -2.0977456 -2.0965473 :EIG00016: -2.0965398 -2.0873184 -2.0827182 -1.3188841 -1.2844973 :EIG00021: -0.7669912 -0.7669912 -0.7627492 -0.7592495 -0.7592495 :EIG00026: -0.7489300 -0.4059030 -0.3169141 0.0155839 0.0182138 :EIG00031: 0.0182138 0.0390654 0.1085960 0.1085960 0.1356554 :EIG00036: 0.1764056 0.2074951 0.2074951 0.2527679 0.2775981 :EIG00041: 0.2775981 0.3559753 0.3927757 0.3953583 0.4224437 :EIG00046: 0.4224437 0.4392072 0.5192416 0.6256005 0.6256005 :EIG00051: 0.6770696 0.6781919 0.7128695 0.7234144 0.8581382 :EIG00056: 0.8862702 0.9141116 0.9264185 0.9315184 0.9534699 :EIG00061: 0.9534699 0.9553178 0.9752125 0.9752125 1.0668236 :EIG00066: 1.0668236 1.0899786 1.1744051 1.2648295 1.2648295 :EIG00071: 1.2708285 1.3247854 1.4001952 1.4472926 1.4523113 :EIG00076: 1.4523113 1.4640431 1.4640431 1.5430554 1.6150280 :EIG00081: 1.6231923 1.7366709 1.7366709 1.7552099 1.8074231 :EIG00086: 1.8136896 1.8136896 1.8222849 1.8753051 1.9959370 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200751 0.240907 2.00000000 :BAN00039: 39 0.215667 0.297632 2.00000000 :BAN00040: 40 0.234532 0.297632 2.00000000 :BAN00041: 41 0.267232 0.324710 2.00000000 :BAN00042: 42 0.298462 0.357659 2.00000000 :BAN00043: 43 0.304991 0.395356 2.00000000 :BAN00044: 44 0.304991 0.399610 2.00000000 :BAN00045: 45 0.357595 0.422622 1.93170898 :BAN00046: 46 0.358794 0.422622 1.90217406 :BAN00047: 47 0.379343 0.521418 0.08627461 :BAN00048: 48 0.379343 0.534189 0.07984104 :BAN00049: 49 0.464702 0.625600 0.00000000 :BAN00050: 50 0.464702 0.625600 0.00000000 :BAN00051: 51 0.661992 0.781368 0.00000000 :BAN00052: 52 0.678192 0.807572 0.00000000 :BAN00053: 53 0.712869 0.835238 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1133 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.759170 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2172 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771329 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538256 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808402 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496732 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616154 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154216607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378766498 Ry :2S 001: 2S -59.303279428 Ry :2PP001: 2P* -51.005473005 Ry :2P 001: 2P -50.088051735 Ry :3S 001: 3S -5.971825161 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.445 0.000 0.000 -603.445 :1S 002: 1S -860.201299147 Ry :2S 002: 2S -108.334382140 Ry :2PP002: 2P* -96.690841231 Ry :2P 002: 2P -94.003569182 Ry :3S 002: 3S -13.091710442 Ry :3PP002: 3P* -9.180681291 Ry :3P 002: 3P -8.811641799 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.607 0.000 0.000 143.607 :1S 003: 1S -1169.979426146 Ry :2S 003: 2S -157.590232807 Ry :2PP003: 2P* -143.328470416 Ry :2P 003: 2P -138.300462841 Ry :3S 003: 3S -23.588927488 Ry :3PP003: 3P* -18.410149157 Ry :3P 003: 3P -17.639380965 Ry :3DD003: 3D* -8.552554205 Ry :3D 003: 3D -8.418058336 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733507080 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946343 0.000000 14883.124461 14889.070804 :RTO002: 2 38.930805 0.000000 34991.548008 35030.478814 :RTO003: 3 135.809360 0.000000 59854.015310 59989.824670 :RTO004: 4 23.399099 0.000000 439.210907 462.610005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1878390 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380935 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175161 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379518 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001128 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000402 :DIS : CHARGE DISTANCE ( 0.0015876 for atom 1 spin 1) 0.0006012 :BIG check (qbig,qrms,qtot) 0.529D-03 0.610D-03 0.601D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15054 DISTAN 0.0002305 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004552 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 1.0050 Expected 0.0141 Next 0.0110 All 1.0035 :INFO : Bounds 0.542D-01 0.200D+00 0.906D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.172 RED 1.005 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.542D-01 0.110D-01 :DIRP : |BROYD|= 0.360D-04 |PRATT|= 0.202D-03 ANGLE= 130.9 DEGREES :DIRB : |BROYD|= 0.669D-04 |PRATT|= 0.105D-02 ANGLE= 120.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.631 0.000 0.000 174.631 partial forces :FOR003: 3.ATOM 1.791 0.000 0.000 1.791 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.631 partial forces :FCA003: 3.ATOM 0.000 0.000 1.791 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.631000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.791000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77615 *10**21 V / m**2 V20 TOT/SRF= 0.67216 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38807 0.00000 0.00000 -0.38807 0.00000 0.00000 0.00000 -0.38807 0.00000 0.00000 -0.38807 0.00000 0.00000 0.00000 0.77615 0.00000 0.00000 0.77615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77735 *10**21 V / m**2 V20 TOT/SRF= -2.40526 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38868 0.00000 0.00000 1.38868 0.00000 0.00000 0.00000 1.38868 0.00000 0.00000 1.38868 0.00000 0.00000 0.00000 -2.77735 0.00000 0.00000 -2.77735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84149 *10**21 V / m**2 V20 TOT/SRF= -1.59478 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92074 0.00000 0.00000 0.92074 0.00000 0.00000 0.00000 0.92074 0.00000 0.00000 0.92074 0.00000 0.00000 0.00000 -1.84149 0.00000 0.00000 -1.84149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68045 *10**21 V / m**2 V20 TOT/SRF= 1.45531 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 1.68045 0.00000 0.00000 1.68045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.062 0.000 0.000 778.062 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.844 0.000 0.000 -141.844 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442481E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442481E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638680E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638680E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171048E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171048E-01 :DEN : DENSITY INTEGRALS = -11403.542826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45135 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45135 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833371 -3.4833371 -3.4786285 -3.4786285 -3.4731227 :EIG00006: -3.4721073 -2.0988413 -2.0987746 -2.0979235 -2.0978949 :EIG00011: -2.0977997 -2.0977997 -2.0977459 -2.0977459 -2.0965476 :EIG00016: -2.0965401 -2.0873186 -2.0827183 -1.3188852 -1.2844984 :EIG00021: -0.7669914 -0.7669914 -0.7627493 -0.7592497 -0.7592497 :EIG00026: -0.7489302 -0.4059029 -0.3169140 0.0155830 0.0182128 :EIG00031: 0.0182128 0.0390644 0.1085950 0.1085950 0.1356554 :EIG00036: 0.1764059 0.2074954 0.2074954 0.2527687 0.2775984 :EIG00041: 0.2775984 0.3559756 0.3927758 0.3953595 0.4224441 :EIG00046: 0.4224441 0.4392082 0.5192415 0.6256007 0.6256007 :EIG00051: 0.6770694 0.6781917 0.7128692 0.7234148 0.8581380 :EIG00056: 0.8862699 0.9141113 0.9264183 0.9315184 0.9534698 :EIG00061: 0.9534698 0.9553176 0.9752124 0.9752124 1.0668233 :EIG00066: 1.0668233 1.0899785 1.1744050 1.2648293 1.2648293 :EIG00071: 1.2708284 1.3247851 1.4001954 1.4472927 1.4523113 :EIG00076: 1.4523113 1.4640428 1.4640428 1.5430553 1.6150279 :EIG00081: 1.6231921 1.7366707 1.7366707 1.7552098 1.8074228 :EIG00086: 1.8136894 1.8136894 1.8222848 1.8753048 1.9959368 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200751 0.240907 2.00000000 :BAN00039: 39 0.215667 0.297632 2.00000000 :BAN00040: 40 0.234533 0.297632 2.00000000 :BAN00041: 41 0.267233 0.324711 2.00000000 :BAN00042: 42 0.298462 0.357659 2.00000000 :BAN00043: 43 0.304991 0.395357 2.00000000 :BAN00044: 44 0.304991 0.399610 2.00000000 :BAN00045: 45 0.357596 0.422622 1.93170867 :BAN00046: 46 0.358794 0.422622 1.90217372 :BAN00047: 47 0.379344 0.521418 0.08627431 :BAN00048: 48 0.379344 0.534189 0.07984077 :BAN00049: 49 0.464703 0.625601 0.00000000 :BAN00050: 50 0.464703 0.625601 0.00000000 :BAN00051: 51 0.661992 0.781368 0.00000000 :BAN00052: 52 0.678192 0.807572 0.00000000 :BAN00053: 53 0.712869 0.835238 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1133 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.758880 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819046 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2171 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771371 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538256 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808432 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496733 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616150 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154220910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764772 Ry :2S 001: 2S -59.303278211 Ry :2PP001: 2P* -51.005471724 Ry :2P 001: 2P -50.088050459 Ry :3S 001: 3S -5.971824348 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.437 0.000 0.000 -603.437 :1S 002: 1S -860.201300474 Ry :2S 002: 2S -108.334383123 Ry :2PP002: 2P* -96.690842277 Ry :2P 002: 2P -94.003570220 Ry :3S 002: 3S -13.091710703 Ry :3PP002: 3P* -9.180681550 Ry :3P 002: 3P -8.811642047 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.630 0.000 0.000 143.630 :1S 003: 1S -1169.979425513 Ry :2S 003: 2S -157.590232294 Ry :2PP003: 2P* -143.328469882 Ry :2P 003: 2P -138.300462311 Ry :3S 003: 3S -23.588927244 Ry :3PP003: 3P* -18.410148910 Ry :3P 003: 3P -17.639380726 Ry :3DD003: 3D* -8.552553956 Ry :3D 003: 3D -8.418058090 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733509508 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946341 0.000000 14883.124470 14889.070811 :RTO002: 2 38.930801 0.000000 34991.548066 35030.478867 :RTO003: 3 135.809354 0.000000 59854.015259 59989.824614 :RTO004: 4 23.399104 0.000000 439.210908 462.610012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1878445 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380935 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001128 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000416 :DIS : CHARGE DISTANCE ( 0.0015926 for atom 1 spin 1) 0.0006030 :BIG check (qbig,qrms,qtot) 0.531D-03 0.612D-03 0.603D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15053 DISTAN 0.0002321 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004569 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0053 Expected 0.0110 Next 0.0094 All 1.0038 :INFO : Bounds 0.540D-01 0.200D+00 0.107D+02 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 1.005 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.540D-01 0.936D-02 :DIRP : |BROYD|= 0.740D-04 |PRATT|= 0.204D-03 ANGLE= 134.0 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.105D-02 ANGLE= 119.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891890 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379521 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.625 0.000 0.000 174.625 partial forces :FOR003: 3.ATOM 1.786 0.000 0.000 1.786 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.625 partial forces :FCA003: 3.ATOM 0.000 0.000 1.786 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.625000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.786000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.77693 *10**21 V / m**2 V20 TOT/SRF= 0.67284 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38846 0.00000 0.00000 -0.38846 0.00000 0.00000 0.00000 -0.38846 0.00000 0.00000 -0.38846 0.00000 0.00000 0.00000 0.77693 0.00000 0.00000 0.77693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77684 *10**21 V / m**2 V20 TOT/SRF= -2.40482 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38842 0.00000 0.00000 1.38842 0.00000 0.00000 0.00000 1.38842 0.00000 0.00000 1.38842 0.00000 0.00000 0.00000 -2.77684 0.00000 0.00000 -2.77684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10430E+00 :EFG003: EFG = -1.84184 *10**21 V / m**2 V20 TOT/SRF= -1.59508 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92092 0.00000 0.00000 0.92092 0.00000 0.00000 0.00000 0.92092 0.00000 0.00000 0.92092 0.00000 0.00000 0.00000 -1.84184 0.00000 0.00000 -1.84184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54426E+00 :EFG004: EFG = 1.68047 *10**21 V / m**2 V20 TOT/SRF= 1.45533 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68047 0.00000 0.00000 1.68047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.019 0.000 0.000 778.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.839 0.000 0.000 -141.839 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442681E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3442681E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638697E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171048E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171048E-01 :DEN : DENSITY INTEGRALS = -11403.542768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45134 0.32799 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21457 -0.45134 -0.76323 v5,v5c,v5x -0.36610 0.32799 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833345 -3.4833345 -3.4786259 -3.4786259 -3.4731218 :EIG00006: -3.4721064 -2.0988416 -2.0987749 -2.0979238 -2.0978953 :EIG00011: -2.0978003 -2.0978003 -2.0977464 -2.0977464 -2.0965482 :EIG00016: -2.0965407 -2.0873196 -2.0827193 -1.3188881 -1.2845014 :EIG00021: -0.7669925 -0.7669925 -0.7627502 -0.7592508 -0.7592508 :EIG00026: -0.7489311 -0.4059018 -0.3169133 0.0155806 0.0182101 :EIG00031: 0.0182101 0.0390616 0.1085920 0.1085920 0.1356557 :EIG00036: 0.1764070 0.2074968 0.2074968 0.2527711 0.2775997 :EIG00041: 0.2775997 0.3559768 0.3927765 0.3953622 0.4224456 :EIG00046: 0.4224456 0.4392106 0.5192413 0.6256015 0.6256015 :EIG00051: 0.6770691 0.6781914 0.7128688 0.7234162 0.8581372 :EIG00056: 0.8862687 0.9141103 0.9264172 0.9315187 0.9534698 :EIG00061: 0.9534698 0.9553167 0.9752120 0.9752120 1.0668226 :EIG00066: 1.0668226 1.0899783 1.1744047 1.2648288 1.2648288 :EIG00071: 1.2708283 1.3247841 1.4001962 1.4472934 1.4523116 :EIG00076: 1.4523116 1.4640421 1.4640421 1.5430559 1.6150278 :EIG00081: 1.6231917 1.7366705 1.7366705 1.7552091 1.8074221 :EIG00086: 1.8136892 1.8136892 1.8222843 1.8753047 1.9959361 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200752 0.240908 2.00000000 :BAN00039: 39 0.215669 0.297633 2.00000000 :BAN00040: 40 0.234534 0.297633 2.00000000 :BAN00041: 41 0.267234 0.324713 2.00000000 :BAN00042: 42 0.298464 0.357660 2.00000000 :BAN00043: 43 0.304991 0.395360 2.00000000 :BAN00044: 44 0.304991 0.399611 2.00000000 :BAN00045: 45 0.357597 0.422624 1.93170521 :BAN00046: 46 0.358795 0.422624 1.90216938 :BAN00047: 47 0.379345 0.521419 0.08627149 :BAN00048: 48 0.379345 0.534190 0.07983861 :BAN00049: 49 0.464704 0.625601 0.00000000 :BAN00050: 50 0.464704 0.625601 0.00000000 :BAN00051: 51 0.661992 0.781367 0.00000000 :BAN00052: 52 0.678191 0.807572 0.00000000 :BAN00053: 53 0.712869 0.835238 0.00000000 Energy to separate low and high energystates: -0.04898 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90469 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50355 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1875 0.0270 2.1229 4.3116 0.0000 1.3059 1.2683 1.1722 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1846 0.3708 0.2147 6.1133 0.3394 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.758397 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819048 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612210.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1976 1.6005 0.2172 0.0566 0.3259 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.771489 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538257 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808497 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496735 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1753 5.3889 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616132 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154231202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378761888 Ry :2S 001: 2S -59.303276183 Ry :2PP001: 2P* -51.005469603 Ry :2P 001: 2P -50.088048346 Ry :3S 001: 3S -5.971822342 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.411 0.000 0.000 -603.411 :1S 002: 1S -860.201304150 Ry :2S 002: 2S -108.334385813 Ry :2PP002: 2P* -96.690845146 Ry :2P 002: 2P -94.003573065 Ry :3S 002: 3S -13.091711283 Ry :3PP002: 3P* -9.180682119 Ry :3P 002: 3P -8.811642581 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.624 0.000 0.000 143.624 :1S 003: 1S -1169.979425131 Ry :2S 003: 2S -157.590232142 Ry :2PP003: 2P* -143.328469689 Ry :2P 003: 2P -138.300462125 Ry :3S 003: 3S -23.588927619 Ry :3PP003: 3P* -18.410149280 Ry :3P 003: 3P -17.639381111 Ry :3DD003: 3D* -8.552554319 Ry :3D 003: 3D -8.418058458 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733514384 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946332 0.000000 14883.124538 14889.070870 :RTO002: 2 38.930788 0.000000 34991.548232 35030.479020 :RTO003: 3 135.809354 0.000000 59854.015149 59989.824503 :RTO004: 4 23.399113 0.000000 439.210909 462.610022 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1878582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511086 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182393 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380942 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891890 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379521 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006659 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000442 :DIS : CHARGE DISTANCE ( 0.0016030 for atom 1 spin 1) 0.0006067 :BIG check (qbig,qrms,qtot) 0.534D-03 0.615D-03 0.607D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0002356 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004606 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 1.0116 Expected 0.0094 Next 0.4403 All 1.0084 :INFO : Bounds 0.536D-01 0.200D+00 0.227D+00 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.630 RED 1.012 PRED 0.009 NEXT 0.440 :INFO : DMIXM and Projections 0.536D-01 0.440D+00 :DIRP : |BROYD|= 0.628D-02 |PRATT|= 0.226D-03 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.109D-01 |PRATT|= 0.106D-02 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1899204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176424 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379321 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722152 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.608 0.000 0.000 174.608 partial forces :FOR003: 3.ATOM 1.785 0.000 0.000 1.785 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.608 partial forces :FCA003: 3.ATOM 0.000 0.000 1.785 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.608000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.785000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40769E+00 :EFG001: EFG = 0.75383 *10**21 V / m**2 V20 TOT/SRF= 0.65284 -0.03298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37692 0.00000 0.00000 -0.37692 0.00000 0.00000 0.00000 -0.37692 0.00000 0.00000 -0.37692 0.00000 0.00000 0.00000 0.75383 0.00000 0.00000 0.75383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.81080 *10**21 V / m**2 V20 TOT/SRF= -2.43422 -0.02345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40540 0.00000 0.00000 1.40540 0.00000 0.00000 0.00000 1.40540 0.00000 0.00000 1.40540 0.00000 0.00000 0.00000 -2.81080 0.00000 0.00000 -2.81080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.82271 *10**21 V / m**2 V20 TOT/SRF= -1.57852 -0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91136 0.00000 0.00000 0.91136 0.00000 0.00000 0.00000 0.91136 0.00000 0.00000 0.91136 0.00000 0.00000 0.00000 -1.82271 0.00000 0.00000 -1.82271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68141 *10**21 V / m**2 V20 TOT/SRF= 1.45614 0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84070 0.00000 0.00000 -0.84070 0.00000 0.00000 0.00000 -0.84070 0.00000 0.00000 -0.84070 0.00000 0.00000 0.00000 1.68141 0.00000 0.00000 1.68141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.374 0.000 0.000 779.374 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 137.329 0.000 0.000 -137.329 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637705E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171313E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171313E-01 :DEN : DENSITY INTEGRALS = -11403.545347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45155 -0.76332 v5,v5c,v5x -0.36608 0.32802 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19306 0.78478 -0.59172 v5,v5c,v5x 0.19306 0.78478 -0.59172 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836060 -3.4836060 -3.4788978 -3.4788978 -3.4733118 :EIG00006: -3.4722966 -2.0987738 -2.0987072 -2.0978521 -2.0978236 :EIG00011: -2.0977198 -2.0977198 -2.0976659 -2.0976659 -2.0964645 :EIG00016: -2.0964569 -2.0872422 -2.0826423 -1.3187306 -1.2843395 :EIG00021: -0.7669059 -0.7669059 -0.7626870 -0.7591640 -0.7591640 :EIG00026: -0.7488671 -0.4059525 -0.3169276 0.0157121 0.0183574 :EIG00031: 0.0183574 0.0392181 0.1087474 0.1087474 0.1356137 :EIG00036: 0.1762905 0.2073470 0.2073470 0.2525249 0.2774844 :EIG00041: 0.2774844 0.3557974 0.3926566 0.3950868 0.4222726 :EIG00046: 0.4222726 0.4389491 0.5192460 0.6255307 0.6255307 :EIG00051: 0.6770843 0.6782099 0.7129090 0.7233004 0.8581861 :EIG00056: 0.8863626 0.9141780 0.9265093 0.9314641 0.9534679 :EIG00061: 0.9534679 0.9553589 0.9752459 0.9752459 1.0668697 :EIG00066: 1.0668697 1.0899798 1.1744104 1.2648646 1.2648646 :EIG00071: 1.2708431 1.3248446 1.4001348 1.4472563 1.4522625 :EIG00076: 1.4522625 1.4640874 1.4640874 1.5429961 1.6150233 :EIG00081: 1.6232057 1.7366796 1.7366796 1.7552370 1.8074617 :EIG00086: 1.8137083 1.8137083 1.8223065 1.8752961 1.9959677 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200646 0.240828 2.00000000 :BAN00039: 39 0.215528 0.297529 2.00000000 :BAN00040: 40 0.234427 0.297529 2.00000000 :BAN00041: 41 0.267108 0.324480 2.00000000 :BAN00042: 42 0.298264 0.357477 2.00000000 :BAN00043: 43 0.304918 0.395085 2.00000000 :BAN00044: 44 0.304918 0.399502 2.00000000 :BAN00045: 45 0.357416 0.422451 1.93181596 :BAN00046: 46 0.358623 0.422451 1.90223866 :BAN00047: 47 0.379121 0.521332 0.08620763 :BAN00048: 48 0.379121 0.534141 0.07972496 :BAN00049: 49 0.464496 0.625531 0.00000000 :BAN00050: 50 0.464496 0.625531 0.00000000 :BAN00051: 51 0.662045 0.781360 0.00000000 :BAN00052: 52 0.678210 0.807592 0.00000000 :BAN00053: 53 0.712909 0.835219 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50335 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1229 4.3116 0.0000 1.3059 1.2688 1.1724 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1846 0.3708 0.2146 6.1149 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.779622 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5999 0.2171 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.761240 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.803605 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496601 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616859 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155690473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6188816575 = 26.2361734977 sum_i Sigma_oo(i)*n(i)/2= 82.3096234809 *n/2= 82.2941480404 :EORB -0.68725154251 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378825089 Ry :2S 001: 2S -59.303400946 Ry :2PP001: 2P* -51.005585610 Ry :2P 001: 2P -50.088165174 Ry :3S 001: 3S -5.972065805 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.809 0.000 0.000 -603.809 :1S 002: 1S -860.201096069 Ry :2S 002: 2S -108.334220456 Ry :2PP002: 2P* -96.690672338 Ry :2P 002: 2P -94.003401242 Ry :3S 002: 3S -13.091629890 Ry :3PP002: 3P* -9.180601015 Ry :3P 002: 3P -8.811562875 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 139.731 0.000 0.000 139.731 :1S 003: 1S -1169.979463818 Ry :2S 003: 2S -157.590249581 Ry :2PP003: 2P* -143.328491456 Ry :2P 003: 2P -138.300483154 Ry :3S 003: 3S -23.588891675 Ry :3PP003: 3P* -18.410114006 Ry :3P 003: 3P -17.639344610 Ry :3DD003: 3D* -8.552520512 Ry :3D 003: 3D -8.418024218 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733231871 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947679 0.000000 14883.119955 14889.067634 :RTO002: 2 38.930146 0.000000 34991.544253 35030.474399 :RTO003: 3 135.808926 0.000000 59854.019153 59989.828079 :RTO004: 4 23.398553 0.000000 439.210804 462.609357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527900 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177126 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379985 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1899204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176424 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379321 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001871 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000824 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002249 :DIS : CHARGE DISTANCE ( 0.0002318 for atom 1 spin 1) 0.0001816 :BIG check (qbig,qrms,qtot) 0.773D-04 0.135D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15183 DISTAN 0.0002416 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001471 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 0.7592 Expected 0.4403 Next 0.9854 All 0.3700 :INFO : Bounds 0.107D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.145 RED 0.759 PRED 0.440 NEXT 0.985 :INFO : DMIXM and Projections 0.101D+00 0.985D+00 :DIRP : |BROYD|= 0.467D-03 |PRATT|= 0.393D-03 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.852D-03 |PRATT|= 0.739D-03 ANGLE= 10.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176548 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379373 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722559 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.565 0.000 0.000 175.565 partial forces :FOR003: 3.ATOM 2.402 0.000 0.000 2.402 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.565 partial forces :FCA003: 3.ATOM 0.000 0.000 2.402 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.402000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.74832 *10**21 V / m**2 V20 TOT/SRF= 0.64806 -0.03303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37416 0.00000 0.00000 -0.37416 0.00000 0.00000 0.00000 -0.37416 0.00000 0.00000 -0.37416 0.00000 0.00000 0.00000 0.74832 0.00000 0.00000 0.74832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.80887 *10**21 V / m**2 V20 TOT/SRF= -2.43255 -0.02343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40443 0.00000 0.00000 1.40443 0.00000 0.00000 0.00000 1.40443 0.00000 0.00000 1.40443 0.00000 0.00000 0.00000 -2.80887 0.00000 0.00000 -2.80887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.82352 *10**21 V / m**2 V20 TOT/SRF= -1.57921 -0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91176 0.00000 0.00000 0.91176 0.00000 0.00000 0.00000 0.91176 0.00000 0.00000 0.91176 0.00000 0.00000 0.00000 -1.82352 0.00000 0.00000 -1.82352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68132 *10**21 V / m**2 V20 TOT/SRF= 1.45607 0.05167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84066 0.00000 0.00000 -0.84066 0.00000 0.00000 0.00000 -0.84066 0.00000 0.00000 -0.84066 0.00000 0.00000 0.00000 1.68132 0.00000 0.00000 1.68132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.752 0.000 0.000 779.752 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 138.257 0.000 0.000 -138.257 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430005E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430005E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637698E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637698E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171285E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171285E-01 :DEN : DENSITY INTEGRALS = -11403.543500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45158 -0.76331 v5,v5c,v5x -0.36607 0.32803 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19306 0.78478 -0.59172 v5,v5c,v5x 0.19306 0.78478 -0.59172 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836410 -3.4836410 -3.4789329 -3.4789329 -3.4733272 :EIG00006: -3.4723119 -2.0987851 -2.0987185 -2.0978637 -2.0978351 :EIG00011: -2.0977325 -2.0977325 -2.0976787 -2.0976787 -2.0964775 :EIG00016: -2.0964700 -2.0872354 -2.0826355 -1.3187420 -1.2843519 :EIG00021: -0.7668997 -0.7668997 -0.7626815 -0.7591577 -0.7591577 :EIG00026: -0.7488621 -0.4059595 -0.3169317 0.0157027 0.0183483 :EIG00031: 0.0183483 0.0392079 0.1087358 0.1087358 0.1356050 :EIG00036: 0.1762705 0.2073338 0.2073338 0.2524939 0.2774735 :EIG00041: 0.2774735 0.3557845 0.3926468 0.3950523 0.4222561 :EIG00046: 0.4222561 0.4389135 0.5192396 0.6255219 0.6255219 :EIG00051: 0.6770822 0.6782064 0.7129091 0.7232824 0.8581866 :EIG00056: 0.8863669 0.9141789 0.9265132 0.9314585 0.9534638 :EIG00061: 0.9534638 0.9553596 0.9752459 0.9752459 1.0668673 :EIG00066: 1.0668673 1.0899795 1.1744079 1.2648624 1.2648624 :EIG00071: 1.2708386 1.3248456 1.4001262 1.4472536 1.4522553 :EIG00076: 1.4522553 1.4640851 1.4640851 1.5429853 1.6150217 :EIG00081: 1.6232039 1.7366773 1.7366773 1.7552334 1.8074609 :EIG00086: 1.8137050 1.8137050 1.8223099 1.8752925 1.9959679 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200632 0.240819 2.00000000 :BAN00039: 39 0.215514 0.297514 2.00000000 :BAN00040: 40 0.234413 0.297514 2.00000000 :BAN00041: 41 0.267095 0.324453 2.00000000 :BAN00042: 42 0.298243 0.357464 2.00000000 :BAN00043: 43 0.304908 0.395050 2.00000000 :BAN00044: 44 0.304908 0.399492 2.00000000 :BAN00045: 45 0.357399 0.422434 1.93182537 :BAN00046: 46 0.358606 0.422434 1.90224552 :BAN00047: 47 0.379100 0.521320 0.08620456 :BAN00048: 48 0.379100 0.534130 0.07972455 :BAN00049: 49 0.464470 0.625522 0.00000000 :BAN00050: 50 0.464470 0.625522 0.00000000 :BAN00051: 51 0.662047 0.781355 0.00000000 :BAN00052: 52 0.678206 0.807588 0.00000000 :BAN00053: 53 0.712909 0.835215 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1899 0.0269 2.1229 4.3115 0.0000 1.3045 1.2692 1.1721 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1846 0.3707 0.2148 6.1157 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.792346 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5466 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.717571 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538132 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1404 0.1552 0.1147 0.1450 0.1675 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.803090 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496597 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617619 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156565653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.632276551 = 26.2383256802 sum_i Sigma_oo(i)*n(i)/2= 82.3231809726 *n/2= 82.3151239324 :EORB -0.688365928832 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378871037 Ry :2S 001: 2S -59.303443727 Ry :2PP001: 2P* -51.005628909 Ry :2P 001: 2P -50.088208422 Ry :3S 001: 3S -5.972095142 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.049 0.000 0.000 -604.049 :1S 002: 1S -860.201141339 Ry :2S 002: 2S -108.334256741 Ry :2PP002: 2P* -96.690710371 Ry :2P 002: 2P -94.003439044 Ry :3S 002: 3S -13.091642967 Ry :3PP002: 3P* -9.180614002 Ry :3P 002: 3P -8.811575471 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 140.528 0.000 0.000 140.528 :1S 003: 1S -1169.979425217 Ry :2S 003: 2S -157.590217019 Ry :2PP003: 2P* -143.328457675 Ry :2P 003: 2P -138.300449579 Ry :3S 003: 3S -23.588873707 Ry :3PP003: 3P* -18.410095855 Ry :3P 003: 3P -17.639326789 Ry :3DD003: 3D* -8.552501973 Ry :3D 003: 3D -8.418005796 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733273363 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948924 0.000000 14883.120528 14889.069452 :RTO002: 2 38.930583 0.000000 34991.545039 35030.475621 :RTO003: 3 135.808409 0.000000 59854.018435 59989.826844 :RTO004: 4 23.398640 0.000000 439.210837 462.609477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379697 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4965967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176548 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379373 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000563 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001747 :DIS : CHARGE DISTANCE ( 0.0006992 for atom 1 spin 1) 0.0002796 :BIG check (qbig,qrms,qtot) 0.233D-03 0.264D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15163 DISTAN 0.0002611 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001974 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 1.2188 Expected 0.9854 Next 0.4566 All 1.2805 :INFO : Bounds 0.793D-01 0.200D+00 0.219D+00 0.793D-01 :DIRM : MEMORY 8/8 RESCALE 3.876 RED 1.219 PRED 0.985 NEXT 0.457 :INFO : DMIXM and Projections 0.793D-01 0.457D+00 :DIRP : |BROYD|= 0.191D-02 |PRATT|= 0.310D-03 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.356D-02 |PRATT|= 0.725D-03 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379486 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723500 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.703 0.000 0.000 175.703 partial forces :FOR003: 3.ATOM 2.271 0.000 0.000 2.271 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.703 partial forces :FCA003: 3.ATOM 0.000 0.000 2.271 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.703000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.271000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.75478 *10**21 V / m**2 V20 TOT/SRF= 0.65366 -0.03312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37739 0.00000 0.00000 -0.37739 0.00000 0.00000 0.00000 -0.37739 0.00000 0.00000 -0.37739 0.00000 0.00000 0.00000 0.75478 0.00000 0.00000 0.75478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79448 *10**21 V / m**2 V20 TOT/SRF= -2.42009 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39724 0.00000 0.00000 1.39724 0.00000 0.00000 0.00000 1.39724 0.00000 0.00000 1.39724 0.00000 0.00000 0.00000 -2.79448 0.00000 0.00000 -2.79448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83014 *10**21 V / m**2 V20 TOT/SRF= -1.58495 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91507 0.00000 0.00000 0.91507 0.00000 0.00000 0.00000 0.91507 0.00000 0.00000 0.91507 0.00000 0.00000 0.00000 -1.83014 0.00000 0.00000 -1.83014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68100 *10**21 V / m**2 V20 TOT/SRF= 1.45579 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 1.68100 0.00000 0.00000 1.68100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.501 0.000 0.000 779.501 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.106 0.000 0.000 -140.106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434701E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638002E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638002E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171185E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171185E-01 :DEN : DENSITY INTEGRALS = -11403.543174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45152 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45152 -0.76328 v5,v5c,v5x -0.36607 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835559 -3.4835559 -3.4788476 -3.4788476 -3.4732651 :EIG00006: -3.4722498 -2.0988087 -2.0987421 -2.0978887 -2.0978602 :EIG00011: -2.0977613 -2.0977613 -2.0977074 -2.0977074 -2.0965076 :EIG00016: -2.0965001 -2.0872542 -2.0826541 -1.3187904 -1.2844019 :EIG00021: -0.7669217 -0.7669217 -0.7626965 -0.7591798 -0.7591798 :EIG00026: -0.7488774 -0.4059490 -0.3169311 0.0156623 0.0183037 :EIG00031: 0.0183037 0.0391598 0.1086881 0.1086881 0.1356141 :EIG00036: 0.1763023 0.2073788 0.2073788 0.2525673 0.2775064 :EIG00041: 0.2775064 0.3558413 0.3926849 0.3951366 0.4223088 :EIG00046: 0.4223088 0.4389935 0.5192364 0.6255436 0.6255436 :EIG00051: 0.6770779 0.6781988 0.7128966 0.7233157 0.8581729 :EIG00056: 0.8863410 0.9141587 0.9264874 0.9314739 0.9534628 :EIG00061: 0.9534628 0.9553483 0.9752362 0.9752362 1.0668526 :EIG00066: 1.0668526 1.0899796 1.1744062 1.2648503 1.2648503 :EIG00071: 1.2708312 1.3248278 1.4001433 1.4472626 1.4522681 :EIG00076: 1.4522681 1.4640712 1.4640712 1.5429989 1.6150228 :EIG00081: 1.6231989 1.7366736 1.7366736 1.7552261 1.8074485 :EIG00086: 1.8136974 1.8136974 1.8223048 1.8752934 1.9959586 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200661 0.240841 2.00000000 :BAN00039: 39 0.215556 0.297542 2.00000000 :BAN00040: 40 0.234443 0.297542 2.00000000 :BAN00041: 41 0.267131 0.324524 2.00000000 :BAN00042: 42 0.298303 0.357522 2.00000000 :BAN00043: 43 0.304929 0.395135 2.00000000 :BAN00044: 44 0.304929 0.399527 2.00000000 :BAN00045: 45 0.357455 0.422487 1.93179011 :BAN00046: 46 0.358660 0.422487 1.90222507 :BAN00047: 47 0.379170 0.521346 0.08622223 :BAN00048: 48 0.379170 0.534143 0.07976259 :BAN00049: 49 0.464534 0.625544 0.00000000 :BAN00050: 50 0.464534 0.625544 0.00000000 :BAN00051: 51 0.662031 0.781356 0.00000000 :BAN00052: 52 0.678199 0.807581 0.00000000 :BAN00053: 53 0.712897 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90454 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0270 2.1229 4.3115 0.0000 1.3045 1.2690 1.1720 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3707 0.2148 6.1152 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.786401 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5467 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5999 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.721054 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1404 0.1552 0.1147 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.804771 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496643 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617415 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156137845 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.632276551 = 26.2383256802 sum_i Sigma_oo(i)*n(i)/2= 82.3231809726 *n/2= 82.3151239324 :EORB -0.688365928832 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378844861 Ry :2S 001: 2S -59.303398059 Ry :2PP001: 2P* -51.005585879 Ry :2P 001: 2P -50.088165144 Ry :3S 001: 3S -5.972017453 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.041 0.000 0.000 -604.041 :1S 002: 1S -860.201212772 Ry :2S 002: 2S -108.334313851 Ry :2PP002: 2P* -96.690769998 Ry :2P 002: 2P -94.003498339 Ry :3S 002: 3S -13.091671553 Ry :3PP002: 3P* -9.180642520 Ry :3P 002: 3P -8.811603524 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.114 0.000 0.000 142.114 :1S 003: 1S -1169.979399756 Ry :2S 003: 2S -157.590199505 Ry :2PP003: 2P* -143.328438545 Ry :2P 003: 2P -138.300430724 Ry :3S 003: 3S -23.588876149 Ry :3PP003: 3P* -18.410098049 Ry :3P 003: 3P -17.639329445 Ry :3DD003: 3D* -8.552503632 Ry :3D 003: 3D -8.418007618 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733369207 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948535 0.000000 14883.121947 14889.070482 :RTO002: 2 38.930802 0.000000 34991.546391 35030.477193 :RTO003: 3 135.808452 0.000000 59854.016944 59989.825396 :RTO004: 4 23.398859 0.000000 439.210878 462.609737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530618 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379954 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379486 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001034 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000438 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000788 :DIS : CHARGE DISTANCE ( 0.0002767 for atom 1 spin 1) 0.0001257 :BIG check (qbig,qrms,qtot) 0.922D-04 0.109D-03 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15114 DISTAN 0.0001386 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000946 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.5056 Expected 0.4566 Next 0.4913 All 0.4879 :INFO : Bounds 0.159D+00 0.200D+00 0.204D+00 0.159D+00 :DIRM : MEMORY 8/8 RESCALE 3.619 RED 0.506 PRED 0.457 NEXT 0.491 :INFO : DMIXM and Projections 0.159D+00 0.491D+00 :DIRP : |BROYD|= 0.140D-02 |PRATT|= 0.307D-03 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.221D-02 |PRATT|= 0.700D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176677 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379778 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.460 0.000 0.000 175.460 partial forces :FOR003: 3.ATOM 2.008 0.000 0.000 2.008 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.460 partial forces :FCA003: 3.ATOM 0.000 0.000 2.008 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.460000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.008000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.74608 *10**21 V / m**2 V20 TOT/SRF= 0.64613 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37304 0.00000 0.00000 -0.37304 0.00000 0.00000 0.00000 -0.37304 0.00000 0.00000 -0.37304 0.00000 0.00000 0.00000 0.74608 0.00000 0.00000 0.74608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76841 *10**21 V / m**2 V20 TOT/SRF= -2.39752 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38421 0.00000 0.00000 1.38421 0.00000 0.00000 0.00000 1.38421 0.00000 0.00000 1.38421 0.00000 0.00000 0.00000 -2.76841 0.00000 0.00000 -2.76841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83287 *10**21 V / m**2 V20 TOT/SRF= -1.58731 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91643 0.00000 0.00000 0.91643 0.00000 0.00000 0.00000 0.91643 0.00000 0.00000 0.91643 0.00000 0.00000 0.00000 -1.83287 0.00000 0.00000 -1.83287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68096 *10**21 V / m**2 V20 TOT/SRF= 1.45576 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84048 0.00000 0.00000 -0.84048 0.00000 0.00000 0.00000 -0.84048 0.00000 0.00000 -0.84048 0.00000 0.00000 0.00000 1.68096 0.00000 0.00000 1.68096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.247 0.000 0.000 780.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.274 0.000 0.000 -142.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438170E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637921E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637921E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :DEN : DENSITY INTEGRALS = -11403.548332 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45160 -0.76325 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835372 -3.4835372 -3.4788286 -3.4788286 -3.4732192 :EIG00006: -3.4722038 -2.0988042 -2.0987376 -2.0978854 -2.0978568 :EIG00011: -2.0977652 -2.0977652 -2.0977113 -2.0977113 -2.0965140 :EIG00016: -2.0965064 -2.0872246 -2.0826245 -1.3187907 -1.2844034 :EIG00021: -0.7668941 -0.7668941 -0.7626711 -0.7591521 -0.7591521 :EIG00026: -0.7488527 -0.4059715 -0.3169438 0.0156620 0.0183064 :EIG00031: 0.0183064 0.0391602 0.1086877 0.1086877 0.1355984 :EIG00036: 0.1762812 0.2073818 0.2073818 0.2525565 0.2774998 :EIG00041: 0.2774998 0.3558651 0.3927046 0.3951375 0.4223157 :EIG00046: 0.4223157 0.4389968 0.5192302 0.6255556 0.6255556 :EIG00051: 0.6770863 0.6781906 0.7129007 0.7233076 0.8581828 :EIG00056: 0.8863600 0.9141654 0.9265049 0.9314684 0.9534555 :EIG00061: 0.9534555 0.9553571 0.9752424 0.9752424 1.0668549 :EIG00066: 1.0668549 1.0899863 1.1744060 1.2648463 1.2648463 :EIG00071: 1.2708191 1.3248346 1.4001382 1.4472532 1.4522562 :EIG00076: 1.4522562 1.4640743 1.4640743 1.5429746 1.6150230 :EIG00081: 1.6231948 1.7366702 1.7366702 1.7552323 1.8074466 :EIG00086: 1.8136910 1.8136910 1.8223173 1.8752877 1.9959618 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200643 0.240833 2.00000000 :BAN00039: 39 0.215556 0.297518 2.00000000 :BAN00040: 40 0.234434 0.297518 2.00000000 :BAN00041: 41 0.267124 0.324525 2.00000000 :BAN00042: 42 0.298303 0.357546 2.00000000 :BAN00043: 43 0.304934 0.395136 2.00000000 :BAN00044: 44 0.304934 0.399544 2.00000000 :BAN00045: 45 0.357473 0.422494 1.93177465 :BAN00046: 46 0.358677 0.422494 1.90222364 :BAN00047: 47 0.379192 0.521352 0.08621381 :BAN00048: 48 0.379192 0.534140 0.07978790 :BAN00049: 49 0.464543 0.625556 0.00000000 :BAN00050: 50 0.464543 0.625556 0.00000000 :BAN00051: 51 0.662040 0.781358 0.00000000 :BAN00052: 52 0.678191 0.807576 0.00000000 :BAN00053: 53 0.712901 0.835222 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053778 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1892 0.0270 2.1229 4.3116 0.0000 1.3044 1.2691 1.1721 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3707 0.2148 6.1150 0.3393 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.794916 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5467 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.723269 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1404 0.1552 0.1147 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.805543 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617398 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155482016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.632276551 = 26.2383256802 sum_i Sigma_oo(i)*n(i)/2= 82.3231809726 *n/2= 82.3151239324 :EORB -0.688365928832 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378745223 Ry :2S 001: 2S -59.303306481 Ry :2PP001: 2P* -51.005492116 Ry :2P 001: 2P -50.088071586 Ry :3S 001: 3S -5.971985250 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.574 0.000 0.000 -604.574 :1S 002: 1S -860.201232583 Ry :2S 002: 2S -108.334328837 Ry :2PP002: 2P* -96.690786034 Ry :2P 002: 2P -94.003514238 Ry :3S 002: 3S -13.091671944 Ry :3PP002: 3P* -9.180643058 Ry :3P 002: 3P -8.811603883 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.957 0.000 0.000 143.957 :1S 003: 1S -1169.979328788 Ry :2S 003: 2S -157.590135201 Ry :2PP003: 2P* -143.328372880 Ry :2P 003: 2P -138.300365292 Ry :3S 003: 3S -23.588829010 Ry :3PP003: 3P* -18.410050712 Ry :3P 003: 3P -17.639282515 Ry :3DD003: 3D* -8.552455880 Ry :3D 003: 3D -8.417960010 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410989 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948782 0.000000 14883.121257 14889.070039 :RTO002: 2 38.930649 0.000000 34991.547113 35030.477762 :RTO003: 3 135.807991 0.000000 59854.015541 59989.823532 :RTO004: 4 23.399023 0.000000 439.210910 462.609934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379780 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176677 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379778 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000765 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000144 :DIS : CHARGE DISTANCE ( 0.0000903 for atom 1 spin 1) 0.0000493 :BIG check (qbig,qrms,qtot) 0.301D-04 0.425D-04 0.493D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15059 DISTAN 0.0000396 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000427 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.3777 Expected 0.4913 Next 0.6783 All 0.4255 :INFO : Bounds 0.317D+00 0.200D+00 0.147D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 3.519 RED 0.378 PRED 0.491 NEXT 0.678 :INFO : DMIXM and Projections 0.147D+00 0.678D+00 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.795D-04 ANGLE= 15.3 DEGREES :DIRB : |BROYD|= 0.608D-03 |PRATT|= 0.275D-03 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379815 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.673 0.000 0.000 175.673 partial forces :FOR003: 3.ATOM 1.683 0.000 0.000 1.683 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.673 partial forces :FCA003: 3.ATOM 0.000 0.000 1.683 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.673000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.683000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.74238 *10**21 V / m**2 V20 TOT/SRF= 0.64292 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37119 0.00000 0.00000 -0.37119 0.00000 0.00000 0.00000 -0.37119 0.00000 0.00000 -0.37119 0.00000 0.00000 0.00000 0.74238 0.00000 0.00000 0.74238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76172 *10**21 V / m**2 V20 TOT/SRF= -2.39172 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38086 0.00000 0.00000 1.38086 0.00000 0.00000 0.00000 1.38086 0.00000 0.00000 1.38086 0.00000 0.00000 0.00000 -2.76172 0.00000 0.00000 -2.76172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83263 *10**21 V / m**2 V20 TOT/SRF= -1.58710 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91631 0.00000 0.00000 0.91631 0.00000 0.00000 0.00000 0.91631 0.00000 0.00000 0.91631 0.00000 0.00000 0.00000 -1.83263 0.00000 0.00000 -1.83263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68102 *10**21 V / m**2 V20 TOT/SRF= 1.45580 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84051 0.00000 0.00000 -0.84051 0.00000 0.00000 0.00000 -0.84051 0.00000 0.00000 -0.84051 0.00000 0.00000 0.00000 1.68102 0.00000 0.00000 1.68102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.173 0.000 0.000 780.173 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.408 0.000 0.000 -142.408 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637886E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637886E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171073E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171073E-01 :DEN : DENSITY INTEGRALS = -11403.549403 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45160 -0.76325 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835326 -3.4835326 -3.4788239 -3.4788239 -3.4732035 :EIG00006: -3.4721881 -2.0987953 -2.0987286 -2.0978765 -2.0978480 :EIG00011: -2.0977584 -2.0977584 -2.0977045 -2.0977045 -2.0965078 :EIG00016: -2.0965003 -2.0872235 -2.0826234 -1.3187963 -1.2844091 :EIG00021: -0.7668931 -0.7668931 -0.7626705 -0.7591510 -0.7591510 :EIG00026: -0.7488523 -0.4059685 -0.3169394 0.0156575 0.0183011 :EIG00031: 0.0183011 0.0391552 0.1086822 0.1086822 0.1356000 :EIG00036: 0.1762801 0.2073880 0.2073880 0.2525571 0.2775049 :EIG00041: 0.2775049 0.3558753 0.3927126 0.3951385 0.4223220 :EIG00046: 0.4223220 0.4389989 0.5192304 0.6255628 0.6255628 :EIG00051: 0.6770892 0.6781912 0.7129029 0.7233093 0.8581835 :EIG00056: 0.8863600 0.9141655 0.9265056 0.9314699 0.9534554 :EIG00061: 0.9534554 0.9553563 0.9752431 0.9752431 1.0668555 :EIG00066: 1.0668555 1.0899890 1.1744048 1.2648456 1.2648456 :EIG00071: 1.2708190 1.3248348 1.4001409 1.4472562 1.4522562 :EIG00076: 1.4522562 1.4640744 1.4640744 1.5429753 1.6150239 :EIG00081: 1.6231933 1.7366704 1.7366704 1.7552302 1.8074461 :EIG00086: 1.8136911 1.8136911 1.8223189 1.8752896 1.9959619 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200645 0.240836 2.00000000 :BAN00039: 39 0.215562 0.297518 2.00000000 :BAN00040: 40 0.234437 0.297518 2.00000000 :BAN00041: 41 0.267129 0.324529 2.00000000 :BAN00042: 42 0.298307 0.357556 2.00000000 :BAN00043: 43 0.304938 0.395137 2.00000000 :BAN00044: 44 0.304938 0.399551 2.00000000 :BAN00045: 45 0.357481 0.422500 1.93176826 :BAN00046: 46 0.358684 0.422500 1.90221987 :BAN00047: 47 0.379201 0.521356 0.08621477 :BAN00048: 48 0.379201 0.534141 0.07979710 :BAN00049: 49 0.464548 0.625563 0.00000000 :BAN00050: 50 0.464548 0.625563 0.00000000 :BAN00051: 51 0.662042 0.781361 0.00000000 :BAN00052: 52 0.678191 0.807577 0.00000000 :BAN00053: 53 0.712903 0.835224 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1892 0.0270 2.1229 4.3116 0.0000 1.3044 1.2691 1.1721 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3707 0.2148 6.1150 0.3393 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.798503 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5467 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6000 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.723852 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538141 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1404 0.1552 0.1147 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.805644 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617308 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155184732 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.632276551 = 26.2383256802 sum_i Sigma_oo(i)*n(i)/2= 82.3231809726 *n/2= 82.3151239324 :EORB -0.688365928832 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378725027 Ry :2S 001: 2S -59.303286644 Ry :2PP001: 2P* -51.005472023 Ry :2P 001: 2P -50.088051518 Ry :3S 001: 3S -5.971976189 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.562 0.000 0.000 -604.562 :1S 002: 1S -860.201232647 Ry :2S 002: 2S -108.334327371 Ry :2PP002: 2P* -96.690784936 Ry :2P 002: 2P -94.003513092 Ry :3S 002: 3S -13.091664356 Ry :3PP002: 3P* -9.180635473 Ry :3P 002: 3P -8.811596201 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.089 0.000 0.000 144.089 :1S 003: 1S -1169.979321946 Ry :2S 003: 2S -157.590129330 Ry :2PP003: 2P* -143.328366793 Ry :2P 003: 2P -138.300359242 Ry :3S 003: 3S -23.588826015 Ry :3PP003: 3P* -18.410047677 Ry :3P 003: 3P -17.639279545 Ry :3DD003: 3D* -8.552452745 Ry :3D 003: 3D -8.417956898 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733418540 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948826 0.000000 14883.121144 14889.069970 :RTO002: 2 38.930485 0.000000 34991.547320 35030.477805 :RTO003: 3 135.807971 0.000000 59854.015321 59989.823292 :RTO004: 4 23.399036 0.000000 439.210909 462.609945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177328 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379789 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379815 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000189 :DIS : CHARGE DISTANCE ( 0.0001484 for atom 1 spin 1) 0.0000575 :BIG check (qbig,qrms,qtot) 0.495D-04 0.559D-04 0.575D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0000237 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000451 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 0.8591 Expected 0.6783 Next 0.4148 All 1.0276 :INFO : Bounds 0.143D+00 0.200D+00 0.241D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 3.515 RED 0.859 PRED 0.678 NEXT 0.415 :INFO : DMIXM and Projections 0.143D+00 0.415D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.461D-04 ANGLE= 47.8 DEGREES :DIRB : |BROYD|= 0.521D-03 |PRATT|= 0.275D-03 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176978 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379784 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723315 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.611 0.000 0.000 175.611 partial forces :FOR003: 3.ATOM 1.681 0.000 0.000 1.681 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.611 partial forces :FCA003: 3.ATOM 0.000 0.000 1.681 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.611000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.681000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.74088 *10**21 V / m**2 V20 TOT/SRF= 0.64162 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37044 0.00000 0.00000 -0.37044 0.00000 0.00000 0.00000 -0.37044 0.00000 0.00000 -0.37044 0.00000 0.00000 0.00000 0.74088 0.00000 0.00000 0.74088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75894 *10**21 V / m**2 V20 TOT/SRF= -2.38932 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37947 0.00000 0.00000 1.37947 0.00000 0.00000 0.00000 1.37947 0.00000 0.00000 1.37947 0.00000 0.00000 0.00000 -2.75894 0.00000 0.00000 -2.75894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83191 *10**21 V / m**2 V20 TOT/SRF= -1.58648 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91596 0.00000 0.00000 0.91596 0.00000 0.00000 0.00000 0.91596 0.00000 0.00000 0.91596 0.00000 0.00000 0.00000 -1.83191 0.00000 0.00000 -1.83191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68106 *10**21 V / m**2 V20 TOT/SRF= 1.45584 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84053 0.00000 0.00000 -0.84053 0.00000 0.00000 0.00000 -0.84053 0.00000 0.00000 -0.84053 0.00000 0.00000 0.00000 1.68106 0.00000 0.00000 1.68106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.862 0.000 0.000 779.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.104 0.000 0.000 -142.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036520E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036520E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637874E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637874E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :DEN : DENSITY INTEGRALS = -11403.548050 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45159 -0.76325 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835425 -3.4835425 -3.4788340 -3.4788340 -3.4732098 :EIG00006: -3.4721944 -2.0987893 -2.0987226 -2.0978705 -2.0978420 :EIG00011: -2.0977533 -2.0977533 -2.0976994 -2.0976994 -2.0965031 :EIG00016: -2.0964956 -2.0872315 -2.0826314 -1.3188050 -1.2844178 :EIG00021: -0.7669008 -0.7669008 -0.7626779 -0.7591586 -0.7591586 :EIG00026: -0.7488595 -0.4059585 -0.3169309 0.0156501 0.0182920 :EIG00031: 0.0182920 0.0391468 0.1086736 0.1086736 0.1356037 :EIG00036: 0.1762812 0.2073904 0.2073904 0.2525550 0.2775105 :EIG00041: 0.2775105 0.3558733 0.3927101 0.3951314 0.4223220 :EIG00046: 0.4223220 0.4389917 0.5192304 0.6255638 0.6255638 :EIG00051: 0.6770877 0.6781936 0.7129035 0.7233100 0.8581801 :EIG00056: 0.8863532 0.9141624 0.9265002 0.9314718 0.9534566 :EIG00061: 0.9534566 0.9553517 0.9752416 0.9752416 1.0668543 :EIG00066: 1.0668543 1.0899895 1.1744021 1.2648444 1.2648444 :EIG00071: 1.2708203 1.3248324 1.4001441 1.4472631 1.4522583 :EIG00076: 1.4522583 1.4640723 1.4640723 1.5429823 1.6150236 :EIG00081: 1.6231919 1.7366712 1.7366712 1.7552238 1.8074450 :EIG00086: 1.8136918 1.8136918 1.8223164 1.8752924 1.9959601 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200649 0.240841 2.00000000 :BAN00039: 39 0.215565 0.297524 2.00000000 :BAN00040: 40 0.234438 0.297524 2.00000000 :BAN00041: 41 0.267133 0.324526 2.00000000 :BAN00042: 42 0.298307 0.357554 2.00000000 :BAN00043: 43 0.304937 0.395129 2.00000000 :BAN00044: 44 0.304937 0.399549 2.00000000 :BAN00045: 45 0.357478 0.422500 1.93176561 :BAN00046: 46 0.358681 0.422500 1.90221196 :BAN00047: 47 0.379197 0.521355 0.08621315 :BAN00048: 48 0.379197 0.534141 0.07979333 :BAN00049: 49 0.464544 0.625564 0.00000000 :BAN00050: 50 0.464544 0.625564 0.00000000 :BAN00051: 51 0.662041 0.781361 0.00000000 :BAN00052: 52 0.678194 0.807579 0.00000000 :BAN00053: 53 0.712904 0.835223 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1892 0.0270 2.1229 4.3116 0.0000 1.3044 1.2691 1.1721 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3707 0.2148 6.1150 0.3393 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.799718 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5467 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5999 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.723811 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538144 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1404 0.1552 0.1147 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805677 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496672 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617225 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155388075 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.632276551 = 26.2383256802 sum_i Sigma_oo(i)*n(i)/2= 82.3231809726 *n/2= 82.3151239324 :EORB -0.688365928832 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378760781 Ry :2S 001: 2S -59.303315002 Ry :2PP001: 2P* -51.005501584 Ry :2P 001: 2P -50.088080968 Ry :3S 001: 3S -5.971986020 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.409 0.000 0.000 -604.409 :1S 002: 1S -860.201239455 Ry :2S 002: 2S -108.334331371 Ry :2PP002: 2P* -96.690789518 Ry :2P 002: 2P -94.003517597 Ry :3S 002: 3S -13.091659426 Ry :3PP002: 3P* -9.180630469 Ry :3P 002: 3P -8.811591029 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.857 0.000 0.000 143.857 :1S 003: 1S -1169.979329894 Ry :2S 003: 2S -157.590137474 Ry :2PP003: 2P* -143.328374867 Ry :2P 003: 2P -138.300367327 Ry :3S 003: 3S -23.588835237 Ry :3PP003: 3P* -18.410056875 Ry :3P 003: 3P -17.639288759 Ry :3DD003: 3D* -8.552461858 Ry :3D 003: 3D -8.417966016 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733420187 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948794 0.000000 14883.121633 14889.070427 :RTO002: 2 38.930327 0.000000 34991.547596 35030.477923 :RTO003: 3 135.808057 0.000000 59854.015292 59989.823349 :RTO004: 4 23.399010 0.000000 439.210900 462.609911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379817 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893871 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176978 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379784 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000471 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000065 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0000471 for atom 1 spin 1) 0.0000160 :BIG check (qbig,qrms,qtot) 0.157D-04 0.170D-04 0.160D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15039 DISTAN 0.0000195 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000160 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 0.6347 Expected 0.4148 Next 0.4985 All 0.3741 :INFO : Bounds 0.287D+00 0.200D+00 0.201D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.366 RED 0.635 PRED 0.415 NEXT 0.498 :INFO : DMIXM and Projections 0.200D+00 0.498D+00 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.508D-04 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.275D-03 |PRATT|= 0.143D-03 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379797 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.453 0.000 0.000 175.453 partial forces :FOR003: 3.ATOM 1.753 0.000 0.000 1.753 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.453 partial forces :FCA003: 3.ATOM 0.000 0.000 1.753 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.453000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.753000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.74071 *10**21 V / m**2 V20 TOT/SRF= 0.64148 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37036 0.00000 0.00000 -0.37036 0.00000 0.00000 0.00000 -0.37036 0.00000 0.00000 -0.37036 0.00000 0.00000 0.00000 0.74071 0.00000 0.00000 0.74071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75550 *10**21 V / m**2 V20 TOT/SRF= -2.38633 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37775 0.00000 0.00000 1.37775 0.00000 0.00000 0.00000 1.37775 0.00000 0.00000 1.37775 0.00000 0.00000 0.00000 -2.75550 0.00000 0.00000 -2.75550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83214 *10**21 V / m**2 V20 TOT/SRF= -1.58668 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91607 0.00000 0.00000 0.91607 0.00000 0.00000 0.00000 0.91607 0.00000 0.00000 0.91607 0.00000 0.00000 0.00000 -1.83214 0.00000 0.00000 -1.83214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68104 *10**21 V / m**2 V20 TOT/SRF= 1.45582 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84052 0.00000 0.00000 -0.84052 0.00000 0.00000 0.00000 -0.84052 0.00000 0.00000 -0.84052 0.00000 0.00000 0.00000 1.68104 0.00000 0.00000 1.68104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.871 0.000 0.000 779.871 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.264 0.000 0.000 -142.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438949E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637862E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171051E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171051E-01 :DEN : DENSITY INTEGRALS = -11403.547484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45159 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835481 -3.4835481 -3.4788396 -3.4788396 -3.4732159 :EIG00006: -3.4722006 -2.0987913 -2.0987246 -2.0978726 -2.0978440 :EIG00011: -2.0977561 -2.0977561 -2.0977023 -2.0977023 -2.0965062 :EIG00016: -2.0964987 -2.0872314 -2.0826312 -1.3188046 -1.2844173 :EIG00021: -0.7669006 -0.7669006 -0.7626778 -0.7591584 -0.7591584 :EIG00026: -0.7488594 -0.4059595 -0.3169319 0.0156502 0.0182923 :EIG00031: 0.0182923 0.0391472 0.1086740 0.1086740 0.1356012 :EIG00036: 0.1762782 0.2073877 0.2073877 0.2525510 0.2775084 :EIG00041: 0.2775084 0.3558693 0.3927065 0.3951264 0.4223185 :EIG00046: 0.4223185 0.4389866 0.5192288 0.6255613 0.6255613 :EIG00051: 0.6770863 0.6781928 0.7129030 0.7233074 0.8581796 :EIG00056: 0.8863529 0.9141616 0.9264999 0.9314704 0.9534559 :EIG00061: 0.9534559 0.9553515 0.9752413 0.9752413 1.0668536 :EIG00066: 1.0668536 1.0899892 1.1744013 1.2648433 1.2648433 :EIG00071: 1.2708181 1.3248323 1.4001429 1.4472629 1.4522570 :EIG00076: 1.4522570 1.4640718 1.4640718 1.5429809 1.6150224 :EIG00081: 1.6231910 1.7366706 1.7366706 1.7552227 1.8074441 :EIG00086: 1.8136907 1.8136907 1.8223161 1.8752912 1.9959598 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200647 0.240840 2.00000000 :BAN00039: 39 0.215562 0.297521 2.00000000 :BAN00040: 40 0.234435 0.297521 2.00000000 :BAN00041: 41 0.267131 0.324522 2.00000000 :BAN00042: 42 0.298303 0.357550 2.00000000 :BAN00043: 43 0.304934 0.395124 2.00000000 :BAN00044: 44 0.304934 0.399546 2.00000000 :BAN00045: 45 0.357474 0.422497 1.93177661 :BAN00046: 46 0.358677 0.422497 1.90222418 :BAN00047: 47 0.379192 0.521352 0.08622063 :BAN00048: 48 0.379192 0.534138 0.07979804 :BAN00049: 49 0.464539 0.625561 0.00000000 :BAN00050: 50 0.464539 0.625561 0.00000000 :BAN00051: 51 0.662040 0.781359 0.00000000 :BAN00052: 52 0.678193 0.807578 0.00000000 :BAN00053: 53 0.712903 0.835222 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1893 0.0270 2.1229 4.3116 0.0000 1.3044 1.2692 1.1721 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1847 0.3707 0.2148 6.1151 0.3393 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.799524 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5467 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5999 0.2170 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.723864 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1404 0.1552 0.1147 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.805799 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617239 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155581182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.632276551 = 26.2383256802 sum_i Sigma_oo(i)*n(i)/2= 82.3231809726 *n/2= 82.3151239324 :EORB -0.688365928832 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378776537 Ry :2S 001: 2S -59.303327379 Ry :2PP001: 2P* -51.005514450 Ry :2P 001: 2P -50.088093789 Ry :3S 001: 3S -5.971992052 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.439 0.000 0.000 -604.439 :1S 002: 1S -860.201247235 Ry :2S 002: 2S -108.334337761 Ry :2PP002: 2P* -96.690796172 Ry :2P 002: 2P -94.003524216 Ry :3S 002: 3S -13.091662161 Ry :3PP002: 3P* -9.180633186 Ry :3P 002: 3P -8.811593680 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.993 0.000 0.000 143.993 :1S 003: 1S -1169.979326860 Ry :2S 003: 2S -157.590134919 Ry :2PP003: 2P* -143.328372199 Ry :2P 003: 2P -138.300364679 Ry :3S 003: 3S -23.588834298 Ry :3PP003: 3P* -18.410055913 Ry :3P 003: 3P -17.639287832 Ry :3DD003: 3D* -8.552460830 Ry :3D 003: 3D -8.417965001 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733419875 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948796 0.000000 14883.121897 14889.070693 :RTO002: 2 38.930320 0.000000 34991.547767 35030.478087 :RTO003: 3 135.808044 0.000000 59854.015146 59989.823190 :RTO004: 4 23.399008 0.000000 439.210899 462.609907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176939 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379798 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379797 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000094 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0000152 for atom 1 spin 1) 0.0000079 :BIG check (qbig,qrms,qtot) 0.505D-05 0.656D-05 0.794D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15029 DISTAN 0.0000081 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000082 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 0.4657 Expected 0.4985 Next 0.2902 All 0.5018 :INFO : Bounds 0.399D+00 0.200D+00 0.345D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 0.466 PRED 0.498 NEXT 0.290 :INFO : DMIXM and Projections 0.200D+00 0.290D+00 :DIRP : |BROYD|= 0.896D-04 |PRATT|= 0.204D-04 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.717D-04 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379800 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.432 0.000 0.000 175.432 partial forces :FOR003: 3.ATOM 1.729 0.000 0.000 1.729 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.432 partial forces :FCA003: 3.ATOM 0.000 0.000 1.729 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.432000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.729000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.74132 *10**21 V / m**2 V20 TOT/SRF= 0.64200 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37066 0.00000 0.00000 -0.37066 0.00000 0.00000 0.00000 -0.37066 0.00000 0.00000 -0.37066 0.00000 0.00000 0.00000 0.74132 0.00000 0.00000 0.74132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75405 *10**21 V / m**2 V20 TOT/SRF= -2.38507 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37702 0.00000 0.00000 1.37702 0.00000 0.00000 0.00000 1.37702 0.00000 0.00000 1.37702 0.00000 0.00000 0.00000 -2.75405 0.00000 0.00000 -2.75405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83237 *10**21 V / m**2 V20 TOT/SRF= -1.58688 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91619 0.00000 0.00000 0.91619 0.00000 0.00000 0.00000 0.91619 0.00000 0.00000 0.91619 0.00000 0.00000 0.00000 -1.83237 0.00000 0.00000 -1.83237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68101 *10**21 V / m**2 V20 TOT/SRF= 1.45580 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 1.68101 0.00000 0.00000 1.68101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.916 0.000 0.000 779.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.311 0.000 0.000 -142.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439138E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637844E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637844E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171041E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171041E-01 :DEN : DENSITY INTEGRALS = -11403.547423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45159 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835463 -3.4835463 -3.4788378 -3.4788378 -3.4732175 :EIG00006: -3.4722021 -2.0987935 -2.0987269 -2.0978749 -2.0978463 :EIG00011: -2.0977585 -2.0977585 -2.0977046 -2.0977046 -2.0965086 :EIG00016: -2.0965011 -2.0872312 -2.0826311 -1.3188018 -1.2844144 :EIG00021: -0.7669003 -0.7669003 -0.7626778 -0.7591582 -0.7591582 :EIG00026: -0.7488594 -0.4059617 -0.3169342 0.0156524 0.0182949 :EIG00031: 0.0182949 0.0391498 0.1086768 0.1086768 0.1356000 :EIG00036: 0.1762782 0.2073864 0.2073864 0.2525524 0.2775068 :EIG00041: 0.2775068 0.3558681 0.3927055 0.3951281 0.4223177 :EIG00046: 0.4223177 0.4389886 0.5192283 0.6255599 0.6255599 :EIG00051: 0.6770856 0.6781920 0.7129020 0.7233071 0.8581794 :EIG00056: 0.8863531 0.9141614 0.9264998 0.9314697 0.9534554 :EIG00061: 0.9534554 0.9553519 0.9752409 0.9752409 1.0668534 :EIG00066: 1.0668534 1.0899884 1.1744014 1.2648429 1.2648429 :EIG00071: 1.2708168 1.3248325 1.4001420 1.4472612 1.4522563 :EIG00076: 1.4522563 1.4640717 1.4640717 1.5429798 1.6150216 :EIG00081: 1.6231905 1.7366701 1.7366701 1.7552233 1.8074435 :EIG00086: 1.8136899 1.8136899 1.8223155 1.8752899 1.9959601 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200646 0.240838 2.00000000 :BAN00039: 39 0.215561 0.297520 2.00000000 :BAN00040: 40 0.234435 0.297520 2.00000000 :BAN00041: 41 0.267130 0.324522 2.00000000 :BAN00042: 42 0.298303 0.357548 2.00000000 :BAN00043: 43 0.304933 0.395126 2.00000000 :BAN00044: 44 0.304933 0.399545 2.00000000 :BAN00045: 45 0.357473 0.422496 1.93177198 :BAN00046: 46 0.358676 0.422496 1.90221831 :BAN00047: 47 0.379191 0.521352 0.08621615 :BAN00048: 48 0.379191 0.534138 0.07979356 :BAN00049: 49 0.464540 0.625560 0.00000000 :BAN00050: 50 0.464540 0.625560 0.00000000 :BAN00051: 51 0.662039 0.781359 0.00000000 :BAN00052: 52 0.678192 0.807577 0.00000000 :BAN00053: 53 0.712902 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0270 2.1228 4.3116 0.0000 1.3042 1.2703 1.1722 2.4427 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1152 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.864273 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763984 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810290 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616888 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155980955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378774466 Ry :2S 001: 2S -59.303325518 Ry :2PP001: 2P* -51.005512543 Ry :2P 001: 2P -50.088091886 Ry :3S 001: 3S -5.971991233 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.481 0.000 0.000 -604.481 :1S 002: 1S -860.201246305 Ry :2S 002: 2S -108.334337579 Ry :2PP002: 2P* -96.690795823 Ry :2P 002: 2P -94.003523889 Ry :3S 002: 3S -13.091664421 Ry :3PP002: 3P* -9.180635455 Ry :3P 002: 3P -8.811595989 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.025 0.000 0.000 144.025 :1S 003: 1S -1169.979329199 Ry :2S 003: 2S -157.590136717 Ry :2PP003: 2P* -143.328374095 Ry :2P 003: 2P -138.300366559 Ry :3S 003: 3S -23.588835141 Ry :3PP003: 3P* -18.410056767 Ry :3P 003: 3P -17.639288665 Ry :3DD003: 3D* -8.552461694 Ry :3D 003: 3D -8.417965857 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733416057 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947802 0.000000 14883.121947 14889.069749 :RTO002: 2 38.929948 0.000000 34991.547745 35030.477693 :RTO003: 3 135.808083 0.000000 59854.015131 59989.823213 :RTO004: 4 23.399000 0.000000 439.210897 462.609896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856044 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379800 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001215 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000192 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000014 :DIS : CHARGE DISTANCE ( 0.0002470 for atom 1 spin 1) 0.0000973 :BIG check (qbig,qrms,qtot) 0.823D-04 0.976D-04 0.973D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0000945 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001158 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 12.9663 Expected 0.2902 Next 0.0476 All 13.9391 :INFO : Bounds 0.100D+00 0.200D+00 0.210D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.221 RED 12.966 PRED 0.290 NEXT 0.048 :INFO : DMIXM and Projections 0.100D+00 0.476D-01 :DIRP : |BROYD|= 0.536D-04 |PRATT|= 0.118D-03 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.499D-03 ANGLE= 126.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893682 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177025 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379804 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.435 0.000 0.000 175.435 partial forces :FOR003: 3.ATOM 1.714 0.000 0.000 1.714 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.435 partial forces :FCA003: 3.ATOM 0.000 0.000 1.714 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.435000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.714000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.74013 *10**21 V / m**2 V20 TOT/SRF= 0.64097 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37007 0.00000 0.00000 -0.37007 0.00000 0.00000 0.00000 -0.37007 0.00000 0.00000 -0.37007 0.00000 0.00000 0.00000 0.74013 0.00000 0.00000 0.74013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75424 *10**21 V / m**2 V20 TOT/SRF= -2.38524 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37712 0.00000 0.00000 1.37712 0.00000 0.00000 0.00000 1.37712 0.00000 0.00000 1.37712 0.00000 0.00000 0.00000 -2.75424 0.00000 0.00000 -2.75424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83211 *10**21 V / m**2 V20 TOT/SRF= -1.58666 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91606 0.00000 0.00000 0.91606 0.00000 0.00000 0.00000 0.91606 0.00000 0.00000 0.91606 0.00000 0.00000 0.00000 -1.83211 0.00000 0.00000 -1.83211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68104 *10**21 V / m**2 V20 TOT/SRF= 1.45582 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84052 0.00000 0.00000 -0.84052 0.00000 0.00000 0.00000 -0.84052 0.00000 0.00000 -0.84052 0.00000 0.00000 0.00000 1.68104 0.00000 0.00000 1.68104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.893 0.000 0.000 779.893 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.300 0.000 0.000 -142.300 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439029E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637849E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637849E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :DEN : DENSITY INTEGRALS = -11403.547571 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45159 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835493 -3.4835493 -3.4788408 -3.4788408 -3.4732155 :EIG00006: -3.4722001 -2.0987907 -2.0987241 -2.0978721 -2.0978436 :EIG00011: -2.0977559 -2.0977559 -2.0977021 -2.0977021 -2.0965061 :EIG00016: -2.0964986 -2.0872306 -2.0826304 -1.3188039 -1.2844167 :EIG00021: -0.7668998 -0.7668998 -0.7626772 -0.7591576 -0.7591576 :EIG00026: -0.7488588 -0.4059603 -0.3169322 0.0156507 0.0182929 :EIG00031: 0.0182929 0.0391478 0.1086746 0.1086746 0.1356006 :EIG00036: 0.1762769 0.2073871 0.2073871 0.2525494 0.2775078 :EIG00041: 0.2775078 0.3558692 0.3927065 0.3951247 0.4223178 :EIG00046: 0.4223178 0.4389852 0.5192285 0.6255613 0.6255613 :EIG00051: 0.6770865 0.6781926 0.7129033 0.7233065 0.8581799 :EIG00056: 0.8863536 0.9141619 0.9265005 0.9314700 0.9534556 :EIG00061: 0.9534556 0.9553517 0.9752415 0.9752415 1.0668538 :EIG00066: 1.0668538 1.0899894 1.1744011 1.2648432 1.2648432 :EIG00071: 1.2708176 1.3248327 1.4001425 1.4472625 1.4522564 :EIG00076: 1.4522564 1.4640719 1.4640719 1.5429801 1.6150223 :EIG00081: 1.6231907 1.7366705 1.7366705 1.7552227 1.8074441 :EIG00086: 1.8136904 1.8136904 1.8223164 1.8752910 1.9959600 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200646 0.240839 2.00000000 :BAN00039: 39 0.215561 0.297520 2.00000000 :BAN00040: 40 0.234435 0.297520 2.00000000 :BAN00041: 41 0.267130 0.324521 2.00000000 :BAN00042: 42 0.298302 0.357549 2.00000000 :BAN00043: 43 0.304934 0.395123 2.00000000 :BAN00044: 44 0.304934 0.399546 2.00000000 :BAN00045: 45 0.357473 0.422496 1.93177164 :BAN00046: 46 0.358676 0.422496 1.90221787 :BAN00047: 47 0.379191 0.521352 0.08621563 :BAN00048: 48 0.379191 0.534138 0.07979486 :BAN00049: 49 0.464538 0.625561 0.00000000 :BAN00050: 50 0.464538 0.625561 0.00000000 :BAN00051: 51 0.662041 0.781359 0.00000000 :BAN00052: 52 0.678193 0.807578 0.00000000 :BAN00053: 53 0.712903 0.835222 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0270 2.1228 4.3116 0.0000 1.3042 1.2704 1.1722 2.4427 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.865772 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763985 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810242 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496672 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616866 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155964258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378775117 Ry :2S 001: 2S -59.303326139 Ry :2PP001: 2P* -51.005513156 Ry :2P 001: 2P -50.088092500 Ry :3S 001: 3S -5.971992551 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.459 0.000 0.000 -604.459 :1S 002: 1S -860.201247257 Ry :2S 002: 2S -108.334337755 Ry :2PP002: 2P* -96.690796179 Ry :2P 002: 2P -94.003524221 Ry :3S 002: 3S -13.091661841 Ry :3PP002: 3P* -9.180632867 Ry :3P 002: 3P -8.811593357 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.024 0.000 0.000 144.024 :1S 003: 1S -1169.979325735 Ry :2S 003: 2S -157.590133819 Ry :2PP003: 2P* -143.328371089 Ry :2P 003: 2P -138.300363571 Ry :3S 003: 3S -23.588833403 Ry :3PP003: 3P* -18.410055014 Ry :3P 003: 3P -17.639286938 Ry :3DD003: 3D* -8.552459920 Ry :3D 003: 3D -8.417964093 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733419305 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947817 0.000000 14883.121893 14889.069710 :RTO002: 2 38.929891 0.000000 34991.547791 35030.477682 :RTO003: 3 135.808060 0.000000 59854.015113 59989.823173 :RTO004: 4 23.399006 0.000000 439.210898 462.609905 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379554 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966722 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893682 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177025 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379804 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000199 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0002507 for atom 1 spin 1) 0.0001029 :BIG check (qbig,qrms,qtot) 0.836D-04 0.101D-03 0.103D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15026 DISTAN 0.0000957 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001186 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 1.0189 Expected 0.0476 Next 0.0107 All 1.0241 :INFO : Bounds 0.976D-01 0.200D+00 0.930D+01 0.976D-01 :DIRM : MEMORY 8/8 RESCALE 3.172 RED 1.019 PRED 0.048 NEXT 0.011 :INFO : DMIXM and Projections 0.976D-01 0.107D-01 :DIRP : |BROYD|= 0.567D-04 |PRATT|= 0.115D-03 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.499D-03 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379794 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.434 0.000 0.000 175.434 partial forces :FOR003: 3.ATOM 1.724 0.000 0.000 1.724 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.434 partial forces :FCA003: 3.ATOM 0.000 0.000 1.724 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.434000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.724000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.74197 *10**21 V / m**2 V20 TOT/SRF= 0.64256 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37098 0.00000 0.00000 -0.37098 0.00000 0.00000 0.00000 -0.37098 0.00000 0.00000 -0.37098 0.00000 0.00000 0.00000 0.74197 0.00000 0.00000 0.74197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75464 *10**21 V / m**2 V20 TOT/SRF= -2.38559 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37732 0.00000 0.00000 1.37732 0.00000 0.00000 0.00000 1.37732 0.00000 0.00000 1.37732 0.00000 0.00000 0.00000 -2.75464 0.00000 0.00000 -2.75464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83244 *10**21 V / m**2 V20 TOT/SRF= -1.58694 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91622 0.00000 0.00000 0.91622 0.00000 0.00000 0.00000 0.91622 0.00000 0.00000 0.91622 0.00000 0.00000 0.00000 -1.83244 0.00000 0.00000 -1.83244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68100 *10**21 V / m**2 V20 TOT/SRF= 1.45579 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 1.68100 0.00000 0.00000 1.68100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.910 0.000 0.000 779.910 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.274 0.000 0.000 -142.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037418E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439098E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439098E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637843E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637843E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171041E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171041E-01 :DEN : DENSITY INTEGRALS = -11403.547242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45158 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835463 -3.4835463 -3.4788378 -3.4788378 -3.4732200 :EIG00006: -3.4722046 -2.0987943 -2.0987277 -2.0978757 -2.0978471 :EIG00011: -2.0977590 -2.0977590 -2.0977052 -2.0977052 -2.0965091 :EIG00016: -2.0965015 -2.0872319 -2.0826318 -1.3188018 -1.2844144 :EIG00021: -0.7669010 -0.7669010 -0.7626784 -0.7591589 -0.7591589 :EIG00026: -0.7488600 -0.4059616 -0.3169346 0.0156524 0.0182948 :EIG00031: 0.0182948 0.0391497 0.1086767 0.1086767 0.1356000 :EIG00036: 0.1762789 0.2073858 0.2073858 0.2525532 0.2775064 :EIG00041: 0.2775064 0.3558666 0.3927043 0.3951287 0.4223171 :EIG00046: 0.4223171 0.4389891 0.5192283 0.6255590 0.6255590 :EIG00051: 0.6770850 0.6781919 0.7129014 0.7233073 0.8581790 :EIG00056: 0.8863525 0.9141610 0.9264993 0.9314695 0.9534556 :EIG00061: 0.9534556 0.9553517 0.9752405 0.9752405 1.0668531 :EIG00066: 1.0668531 1.0899878 1.1744015 1.2648429 1.2648429 :EIG00071: 1.2708168 1.3248324 1.4001419 1.4472610 1.4522565 :EIG00076: 1.4522565 1.4640715 1.4640715 1.5429801 1.6150213 :EIG00081: 1.6231905 1.7366699 1.7366699 1.7552233 1.8074433 :EIG00086: 1.8136899 1.8136899 1.8223150 1.8752896 1.9959601 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200646 0.240838 2.00000000 :BAN00039: 39 0.215560 0.297521 2.00000000 :BAN00040: 40 0.234435 0.297521 2.00000000 :BAN00041: 41 0.267129 0.324523 2.00000000 :BAN00042: 42 0.298302 0.357547 2.00000000 :BAN00043: 43 0.304933 0.395127 2.00000000 :BAN00044: 44 0.304933 0.399544 2.00000000 :BAN00045: 45 0.357472 0.422495 1.93177289 :BAN00046: 46 0.358675 0.422495 1.90221873 :BAN00047: 47 0.379190 0.521351 0.08621632 :BAN00048: 48 0.379190 0.534138 0.07979206 :BAN00049: 49 0.464539 0.625559 0.00000000 :BAN00050: 50 0.464539 0.625559 0.00000000 :BAN00051: 51 0.662039 0.781358 0.00000000 :BAN00052: 52 0.678192 0.807577 0.00000000 :BAN00053: 53 0.712901 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0270 2.1228 4.3116 0.0000 1.3042 1.2703 1.1722 2.4427 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.863501 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763912 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810289 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616891 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156023034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378777276 Ry :2S 001: 2S -59.303328259 Ry :2PP001: 2P* -51.005515326 Ry :2P 001: 2P -50.088094665 Ry :3S 001: 3S -5.971992241 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.477 0.000 0.000 -604.477 :1S 002: 1S -860.201245752 Ry :2S 002: 2S -108.334337280 Ry :2PP002: 2P* -96.690795464 Ry :2P 002: 2P -94.003523538 Ry :3S 002: 3S -13.091665068 Ry :3PP002: 3P* -9.180636102 Ry :3P 002: 3P -8.811596650 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.991 0.000 0.000 143.991 :1S 003: 1S -1169.979331083 Ry :2S 003: 2S -157.590138390 Ry :2PP003: 2P* -143.328375810 Ry :2P 003: 2P -138.300368267 Ry :3S 003: 3S -23.588836336 Ry :3PP003: 3P* -18.410057967 Ry :3P 003: 3P -17.639289854 Ry :3DD003: 3D* -8.552462906 Ry :3D 003: 3D -8.417967065 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733415960 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947792 0.000000 14883.121987 14889.069779 :RTO002: 2 38.929965 0.000000 34991.547723 35030.477688 :RTO003: 3 135.808093 0.000000 59854.015151 59989.823244 :RTO004: 4 23.398999 0.000000 439.210897 462.609895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531128 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175680 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379794 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001186 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0002389 for atom 1 spin 1) 0.0000944 :BIG check (qbig,qrms,qtot) 0.796D-04 0.945D-04 0.944D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0000928 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001133 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 0.9619 Expected 0.0107 Next 0.0191 All 0.9556 :INFO : Bounds 0.102D+00 0.200D+00 0.524D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.315 RED 0.962 PRED 0.011 NEXT 0.019 :INFO : DMIXM and Projections 0.102D+00 0.191D-01 :DIRP : |BROYD|= 0.430D-04 |PRATT|= 0.121D-03 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.500D-03 ANGLE= 67.8 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379789 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722322 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.433 0.000 0.000 175.433 partial forces :FOR003: 3.ATOM 1.717 0.000 0.000 1.717 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.433 partial forces :FCA003: 3.ATOM 0.000 0.000 1.717 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.433000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.717000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.74259 *10**21 V / m**2 V20 TOT/SRF= 0.64311 -0.03330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37130 0.00000 0.00000 -0.37130 0.00000 0.00000 0.00000 -0.37130 0.00000 0.00000 -0.37130 0.00000 0.00000 0.00000 0.74259 0.00000 0.00000 0.74259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75567 *10**21 V / m**2 V20 TOT/SRF= -2.38648 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37784 0.00000 0.00000 1.37784 0.00000 0.00000 0.00000 1.37784 0.00000 0.00000 1.37784 0.00000 0.00000 0.00000 -2.75567 0.00000 0.00000 -2.75567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83247 *10**21 V / m**2 V20 TOT/SRF= -1.58697 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91624 0.00000 0.00000 0.91624 0.00000 0.00000 0.00000 0.91624 0.00000 0.00000 0.91624 0.00000 0.00000 0.00000 -1.83247 0.00000 0.00000 -1.83247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68100 *10**21 V / m**2 V20 TOT/SRF= 1.45579 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 1.68100 0.00000 0.00000 1.68100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.877 0.000 0.000 779.877 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.182 0.000 0.000 -142.182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438947E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637834E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171042E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171042E-01 :DEN : DENSITY INTEGRALS = -11403.547054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45158 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835483 -3.4835483 -3.4788398 -3.4788398 -3.4732248 :EIG00006: -3.4722094 -2.0987934 -2.0987267 -2.0978747 -2.0978461 :EIG00011: -2.0977577 -2.0977577 -2.0977038 -2.0977038 -2.0965076 :EIG00016: -2.0965000 -2.0872328 -2.0826327 -1.3188037 -1.2844163 :EIG00021: -0.7669019 -0.7669019 -0.7626792 -0.7591597 -0.7591597 :EIG00026: -0.7488608 -0.4059606 -0.3169338 0.0156509 0.0182930 :EIG00031: 0.0182930 0.0391479 0.1086749 0.1086749 0.1356004 :EIG00036: 0.1762793 0.2073844 0.2073844 0.2525530 0.2775060 :EIG00041: 0.2775060 0.3558635 0.3927019 0.3951277 0.4223154 :EIG00046: 0.4223154 0.4389881 0.5192284 0.6255578 0.6255578 :EIG00051: 0.6770841 0.6781921 0.7129007 0.7233072 0.8581787 :EIG00056: 0.8863519 0.9141608 0.9264987 0.9314691 0.9534559 :EIG00061: 0.9534559 0.9553512 0.9752403 0.9752403 1.0668528 :EIG00066: 1.0668528 1.0899869 1.1744014 1.2648432 1.2648432 :EIG00071: 1.2708173 1.3248324 1.4001418 1.4472612 1.4522565 :EIG00076: 1.4522565 1.4640711 1.4640711 1.5429807 1.6150209 :EIG00081: 1.6231903 1.7366698 1.7366698 1.7552226 1.8074432 :EIG00086: 1.8136901 1.8136901 1.8223143 1.8752892 1.9959602 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200647 0.240838 2.00000000 :BAN00039: 39 0.215559 0.297521 2.00000000 :BAN00040: 40 0.234434 0.297521 2.00000000 :BAN00041: 41 0.267129 0.324521 2.00000000 :BAN00042: 42 0.298301 0.357544 2.00000000 :BAN00043: 43 0.304932 0.395126 2.00000000 :BAN00044: 44 0.304932 0.399542 2.00000000 :BAN00045: 45 0.357469 0.422494 1.93177499 :BAN00046: 46 0.358673 0.422494 1.90221961 :BAN00047: 47 0.379187 0.521350 0.08621625 :BAN00048: 48 0.379187 0.534138 0.07978916 :BAN00049: 49 0.464538 0.625558 0.00000000 :BAN00050: 50 0.464538 0.625558 0.00000000 :BAN00051: 51 0.662038 0.781358 0.00000000 :BAN00052: 52 0.678192 0.807577 0.00000000 :BAN00053: 53 0.712901 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054018 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0269 2.1228 4.3116 0.0000 1.3042 1.2703 1.1722 2.4427 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.862596 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763737 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810269 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616881 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156092924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378781088 Ry :2S 001: 2S -59.303332725 Ry :2PP001: 2P* -51.005519744 Ry :2P 001: 2P -50.088099087 Ry :3S 001: 3S -5.971995313 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.455 0.000 0.000 -604.455 :1S 002: 1S -860.201243657 Ry :2S 002: 2S -108.334335430 Ry :2PP002: 2P* -96.690793567 Ry :2P 002: 2P -94.003521647 Ry :3S 002: 3S -13.091663811 Ry :3PP002: 3P* -9.180634847 Ry :3P 002: 3P -8.811595405 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.910 0.000 0.000 143.910 :1S 003: 1S -1169.979332665 Ry :2S 003: 2S -157.590139840 Ry :2PP003: 2P* -143.328377287 Ry :2P 003: 2P -138.300369739 Ry :3S 003: 3S -23.588837489 Ry :3PP003: 3P* -18.410059124 Ry :3P 003: 3P -17.639291005 Ry :3DD003: 3D* -8.552464069 Ry :3D 003: 3D -8.417968226 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733418860 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947789 0.000000 14883.122014 14889.069803 :RTO002: 2 38.929948 0.000000 34991.547706 35030.477654 :RTO003: 3 135.808095 0.000000 59854.015164 59989.823259 :RTO004: 4 23.399003 0.000000 439.210898 462.609901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855729 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379559 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379789 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002297 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0002297 for atom 1 spin 1) 0.0000940 :BIG check (qbig,qrms,qtot) 0.766D-04 0.927D-04 0.940D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0000902 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001106 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.9740 Expected 0.0191 Next 0.0199 All 0.9759 :INFO : Bounds 0.105D+00 0.200D+00 0.503D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.414 RED 0.974 PRED 0.019 NEXT 0.020 :INFO : DMIXM and Projections 0.105D+00 0.199D-01 :DIRP : |BROYD|= 0.153D-04 |PRATT|= 0.125D-03 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.494D-04 |PRATT|= 0.501D-03 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176936 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379787 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.422 0.000 0.000 175.422 partial forces :FOR003: 3.ATOM 1.728 0.000 0.000 1.728 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.422 partial forces :FCA003: 3.ATOM 0.000 0.000 1.728 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.422000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.728000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.74299 *10**21 V / m**2 V20 TOT/SRF= 0.64345 -0.03330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37150 0.00000 0.00000 -0.37150 0.00000 0.00000 0.00000 -0.37150 0.00000 0.00000 -0.37150 0.00000 0.00000 0.00000 0.74299 0.00000 0.00000 0.74299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75626 *10**21 V / m**2 V20 TOT/SRF= -2.38699 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37813 0.00000 0.00000 1.37813 0.00000 0.00000 0.00000 1.37813 0.00000 0.00000 1.37813 0.00000 0.00000 0.00000 -2.75626 0.00000 0.00000 -2.75626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83257 *10**21 V / m**2 V20 TOT/SRF= -1.58705 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91628 0.00000 0.00000 0.91628 0.00000 0.00000 0.00000 0.91628 0.00000 0.00000 0.91628 0.00000 0.00000 0.00000 -1.83257 0.00000 0.00000 -1.83257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68100 *10**21 V / m**2 V20 TOT/SRF= 1.45579 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 -0.84050 0.00000 0.00000 -0.84050 0.00000 0.00000 0.00000 1.68100 0.00000 0.00000 1.68100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.855 0.000 0.000 779.855 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.162 0.000 0.000 -142.162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438910E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637839E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637839E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171042E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171042E-01 :DEN : DENSITY INTEGRALS = -11403.546993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45158 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835476 -3.4835476 -3.4788391 -3.4788391 -3.4732257 :EIG00006: -3.4722103 -2.0987935 -2.0987269 -2.0978748 -2.0978463 :EIG00011: -2.0977576 -2.0977576 -2.0977037 -2.0977037 -2.0965075 :EIG00016: -2.0964999 -2.0872334 -2.0826333 -1.3188044 -1.2844171 :EIG00021: -0.7669025 -0.7669025 -0.7626797 -0.7591603 -0.7591603 :EIG00026: -0.7488613 -0.4059601 -0.3169336 0.0156503 0.0182923 :EIG00031: 0.0182923 0.0391472 0.1086741 0.1086741 0.1356007 :EIG00036: 0.1762801 0.2073846 0.2073846 0.2525541 0.2775063 :EIG00041: 0.2775063 0.3558632 0.3927016 0.3951288 0.4223156 :EIG00046: 0.4223156 0.4389891 0.5192285 0.6255576 0.6255576 :EIG00051: 0.6770838 0.6781922 0.7129003 0.7233077 0.8581784 :EIG00056: 0.8863513 0.9141605 0.9264982 0.9314692 0.9534560 :EIG00061: 0.9534560 0.9553510 0.9752400 0.9752400 1.0668526 :EIG00066: 1.0668526 1.0899865 1.1744015 1.2648432 1.2648432 :EIG00071: 1.2708175 1.3248321 1.4001420 1.4472614 1.4522568 :EIG00076: 1.4522568 1.4640709 1.4640709 1.5429812 1.6150208 :EIG00081: 1.6231903 1.7366698 1.7366698 1.7552225 1.8074430 :EIG00086: 1.8136901 1.8136901 1.8223139 1.8752891 1.9959602 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200647 0.240838 2.00000000 :BAN00039: 39 0.215560 0.297522 2.00000000 :BAN00040: 40 0.234435 0.297522 2.00000000 :BAN00041: 41 0.267129 0.324522 2.00000000 :BAN00042: 42 0.298302 0.357543 2.00000000 :BAN00043: 43 0.304932 0.395127 2.00000000 :BAN00044: 44 0.304932 0.399541 2.00000000 :BAN00045: 45 0.357469 0.422494 1.93177526 :BAN00046: 46 0.358673 0.422494 1.90221967 :BAN00047: 47 0.379187 0.521350 0.08621654 :BAN00048: 48 0.379187 0.534138 0.07978853 :BAN00049: 49 0.464538 0.625558 0.00000000 :BAN00050: 50 0.464538 0.625558 0.00000000 :BAN00051: 51 0.662038 0.781358 0.00000000 :BAN00052: 52 0.678192 0.807577 0.00000000 :BAN00053: 53 0.712900 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50328 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0269 2.1228 4.3116 0.0000 1.3042 1.2703 1.1722 2.4427 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.862113 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763703 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810274 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616879 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156102295 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378781483 Ry :2S 001: 2S -59.303333327 Ry :2PP001: 2P* -51.005520335 Ry :2P 001: 2P -50.088099678 Ry :3S 001: 3S -5.971995216 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.438 0.000 0.000 -604.438 :1S 002: 1S -860.201243668 Ry :2S 002: 2S -108.334335415 Ry :2PP002: 2P* -96.690793555 Ry :2P 002: 2P -94.003521634 Ry :3S 002: 3S -13.091663832 Ry :3PP002: 3P* -9.180634867 Ry :3P 002: 3P -8.811595425 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.893 0.000 0.000 143.893 :1S 003: 1S -1169.979333338 Ry :2S 003: 2S -157.590140509 Ry :2PP003: 2P* -143.328377958 Ry :2P 003: 2P -138.300370409 Ry :3S 003: 3S -23.588838122 Ry :3PP003: 3P* -18.410059758 Ry :3P 003: 3P -17.639291638 Ry :3DD003: 3D* -8.552464706 Ry :3D 003: 3D -8.417968862 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733419911 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947781 0.000000 14883.122027 14889.069808 :RTO002: 2 38.929949 0.000000 34991.547706 35030.477655 :RTO003: 3 135.808100 0.000000 59854.015162 59989.823262 :RTO004: 4 23.399005 0.000000 439.210898 462.609903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175621 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379562 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176936 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379787 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002251 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0002251 for atom 1 spin 1) 0.0000926 :BIG check (qbig,qrms,qtot) 0.750D-04 0.911D-04 0.926D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0000888 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001089 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 0.9849 Expected 0.0199 Next 0.0203 All 0.9850 :INFO : Bounds 0.106D+00 0.200D+00 0.493D+01 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 3.554 RED 0.985 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.106D+00 0.203D-01 :DIRP : |BROYD|= 0.305D-04 |PRATT|= 0.130D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.906D-04 |PRATT|= 0.502D-03 ANGLE= 22.5 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529684 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379782 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.417 0.000 0.000 175.417 partial forces :FOR003: 3.ATOM 1.731 0.000 0.000 1.731 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.417 partial forces :FCA003: 3.ATOM 0.000 0.000 1.731 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.417000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.731000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.74370 *10**21 V / m**2 V20 TOT/SRF= 0.64407 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37185 0.00000 0.00000 -0.37185 0.00000 0.00000 0.00000 -0.37185 0.00000 0.00000 -0.37185 0.00000 0.00000 0.00000 0.74370 0.00000 0.00000 0.74370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75739 *10**21 V / m**2 V20 TOT/SRF= -2.38797 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37869 0.00000 0.00000 1.37869 0.00000 0.00000 0.00000 1.37869 0.00000 0.00000 1.37869 0.00000 0.00000 0.00000 -2.75739 0.00000 0.00000 -2.75739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83272 *10**21 V / m**2 V20 TOT/SRF= -1.58718 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91636 0.00000 0.00000 0.91636 0.00000 0.00000 0.00000 0.91636 0.00000 0.00000 0.91636 0.00000 0.00000 0.00000 -1.83272 0.00000 0.00000 -1.83272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68099 *10**21 V / m**2 V20 TOT/SRF= 1.45578 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84049 0.00000 0.00000 -0.84049 0.00000 0.00000 0.00000 -0.84049 0.00000 0.00000 -0.84049 0.00000 0.00000 0.00000 1.68099 0.00000 0.00000 1.68099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.813 0.000 0.000 779.813 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.136 0.000 0.000 -142.136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037189E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637850E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637850E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171044E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171044E-01 :DEN : DENSITY INTEGRALS = -11403.546880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835464 -3.4835464 -3.4788379 -3.4788379 -3.4732272 :EIG00006: -3.4722119 -2.0987942 -2.0987275 -2.0978754 -2.0978469 :EIG00011: -2.0977579 -2.0977579 -2.0977040 -2.0977040 -2.0965077 :EIG00016: -2.0965001 -2.0872344 -2.0826343 -1.3188049 -1.2844176 :EIG00021: -0.7669035 -0.7669035 -0.7626804 -0.7591614 -0.7591614 :EIG00026: -0.7488620 -0.4059594 -0.3169334 0.0156499 0.0182918 :EIG00031: 0.0182918 0.0391466 0.1086736 0.1086736 0.1356012 :EIG00036: 0.1762815 0.2073848 0.2073848 0.2525560 0.2775067 :EIG00041: 0.2775067 0.3558625 0.3927010 0.3951307 0.4223158 :EIG00046: 0.4223158 0.4389908 0.5192287 0.6255571 0.6255571 :EIG00051: 0.6770832 0.6781922 0.7128996 0.7233086 0.8581779 :EIG00056: 0.8863504 0.9141600 0.9264972 0.9314694 0.9534563 :EIG00061: 0.9534563 0.9553507 0.9752397 0.9752397 1.0668523 :EIG00066: 1.0668523 1.0899859 1.1744017 1.2648432 1.2648432 :EIG00071: 1.2708177 1.3248318 1.4001423 1.4472615 1.4522573 :EIG00076: 1.4522573 1.4640706 1.4640706 1.5429819 1.6150207 :EIG00081: 1.6231904 1.7366697 1.7366697 1.7552224 1.8074429 :EIG00086: 1.8136902 1.8136902 1.8223133 1.8752888 1.9959601 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200648 0.240839 2.00000000 :BAN00039: 39 0.215560 0.297523 2.00000000 :BAN00040: 40 0.234435 0.297523 2.00000000 :BAN00041: 41 0.267130 0.324523 2.00000000 :BAN00042: 42 0.298302 0.357543 2.00000000 :BAN00043: 43 0.304932 0.395129 2.00000000 :BAN00044: 44 0.304932 0.399541 2.00000000 :BAN00045: 45 0.357469 0.422494 1.93177574 :BAN00046: 46 0.358673 0.422494 1.90221982 :BAN00047: 47 0.379187 0.521350 0.08621702 :BAN00048: 48 0.379187 0.534139 0.07978743 :BAN00049: 49 0.464539 0.625557 0.00000000 :BAN00050: 50 0.464539 0.625557 0.00000000 :BAN00051: 51 0.662037 0.781357 0.00000000 :BAN00052: 52 0.678192 0.807577 0.00000000 :BAN00053: 53 0.712900 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0269 2.1228 4.3116 0.0000 1.3042 1.2703 1.1722 2.4428 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.861289 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763668 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810281 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616883 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156115768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378782279 Ry :2S 001: 2S -59.303334416 Ry :2PP001: 2P* -51.005521411 Ry :2P 001: 2P -50.088100755 Ry :3S 001: 3S -5.971995095 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.408 0.000 0.000 -604.408 :1S 002: 1S -860.201244104 Ry :2S 002: 2S -108.334335801 Ry :2PP002: 2P* -96.690793945 Ry :2P 002: 2P -94.003522024 Ry :3S 002: 3S -13.091664257 Ry :3PP002: 3P* -9.180635290 Ry :3P 002: 3P -8.811595848 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.869 0.000 0.000 143.869 :1S 003: 1S -1169.979334584 Ry :2S 003: 2S -157.590141718 Ry :2PP003: 2P* -143.328379177 Ry :2P 003: 2P -138.300371627 Ry :3S 003: 3S -23.588839188 Ry :3PP003: 3P* -18.410060826 Ry :3P 003: 3P -17.639292703 Ry :3DD003: 3D* -8.552465780 Ry :3D 003: 3D -8.417969935 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733420106 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947768 0.000000 14883.122044 14889.069813 :RTO002: 2 38.929956 0.000000 34991.547706 35030.477662 :RTO003: 3 135.808109 0.000000 59854.015166 59989.823275 :RTO004: 4 23.399004 0.000000 439.210898 462.609902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175638 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379569 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529684 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379782 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000179 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0002174 for atom 1 spin 1) 0.0000896 :BIG check (qbig,qrms,qtot) 0.725D-04 0.881D-04 0.896D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0000863 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001060 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.9722 Expected 0.0203 Next 0.0200 All 0.9728 :INFO : Bounds 0.109D+00 0.200D+00 0.500D+01 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.580 RED 0.972 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.109D+00 0.200D-01 :DIRP : |BROYD|= 0.325D-04 |PRATT|= 0.130D-03 ANGLE= 18.9 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.503D-03 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893901 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379779 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.405 0.000 0.000 175.405 partial forces :FOR003: 3.ATOM 1.733 0.000 0.000 1.733 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.405 partial forces :FCA003: 3.ATOM 0.000 0.000 1.733 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.405000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.733000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.74456 *10**21 V / m**2 V20 TOT/SRF= 0.64481 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37228 0.00000 0.00000 -0.37228 0.00000 0.00000 0.00000 -0.37228 0.00000 0.00000 -0.37228 0.00000 0.00000 0.00000 0.74456 0.00000 0.00000 0.74456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75862 *10**21 V / m**2 V20 TOT/SRF= -2.38903 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37931 0.00000 0.00000 1.37931 0.00000 0.00000 0.00000 1.37931 0.00000 0.00000 1.37931 0.00000 0.00000 0.00000 -2.75862 0.00000 0.00000 -2.75862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83292 *10**21 V / m**2 V20 TOT/SRF= -1.58735 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91646 0.00000 0.00000 0.91646 0.00000 0.00000 0.00000 0.91646 0.00000 0.00000 0.91646 0.00000 0.00000 0.00000 -1.83292 0.00000 0.00000 -1.83292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68098 *10**21 V / m**2 V20 TOT/SRF= 1.45577 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84049 0.00000 0.00000 -0.84049 0.00000 0.00000 0.00000 -0.84049 0.00000 0.00000 -0.84049 0.00000 0.00000 0.00000 1.68098 0.00000 0.00000 1.68098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.780 0.000 0.000 779.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.132 0.000 0.000 -142.132 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037173E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037173E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438770E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637864E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637864E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171045E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171045E-01 :DEN : DENSITY INTEGRALS = -11403.546781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.45157 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835451 -3.4835451 -3.4788366 -3.4788366 -3.4732292 :EIG00006: -3.4722138 -2.0987954 -2.0987287 -2.0978766 -2.0978480 :EIG00011: -2.0977587 -2.0977587 -2.0977048 -2.0977048 -2.0965083 :EIG00016: -2.0965008 -2.0872350 -2.0826349 -1.3188048 -1.2844174 :EIG00021: -0.7669043 -0.7669043 -0.7626809 -0.7591621 -0.7591621 :EIG00026: -0.7488625 -0.4059592 -0.3169337 0.0156500 0.0182919 :EIG00031: 0.0182919 0.0391467 0.1086738 0.1086738 0.1356014 :EIG00036: 0.1762828 0.2073846 0.2073846 0.2525579 0.2775066 :EIG00041: 0.2775066 0.3558615 0.3927002 0.3951327 0.4223158 :EIG00046: 0.4223158 0.4389926 0.5192288 0.6255564 0.6255564 :EIG00051: 0.6770825 0.6781921 0.7128988 0.7233093 0.8581775 :EIG00056: 0.8863497 0.9141596 0.9264965 0.9314694 0.9534565 :EIG00061: 0.9534565 0.9553507 0.9752394 0.9752394 1.0668520 :EIG00066: 1.0668520 1.0899853 1.1744020 1.2648433 1.2648433 :EIG00071: 1.2708178 1.3248314 1.4001424 1.4472613 1.4522577 :EIG00076: 1.4522577 1.4640704 1.4640704 1.5429823 1.6150205 :EIG00081: 1.6231906 1.7366696 1.7366696 1.7552226 1.8074427 :EIG00086: 1.8136902 1.8136902 1.8223128 1.8752883 1.9959600 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200649 0.240839 2.00000000 :BAN00039: 39 0.215560 0.297523 2.00000000 :BAN00040: 40 0.234436 0.297523 2.00000000 :BAN00041: 41 0.267130 0.324524 2.00000000 :BAN00042: 42 0.298303 0.357542 2.00000000 :BAN00043: 43 0.304931 0.395131 2.00000000 :BAN00044: 44 0.304931 0.399540 2.00000000 :BAN00045: 45 0.357469 0.422494 1.93177638 :BAN00046: 46 0.358672 0.422494 1.90222018 :BAN00047: 47 0.379187 0.521350 0.08621735 :BAN00048: 48 0.379187 0.534139 0.07978609 :BAN00049: 49 0.464540 0.625556 0.00000000 :BAN00050: 50 0.464540 0.625556 0.00000000 :BAN00051: 51 0.662036 0.781357 0.00000000 :BAN00052: 52 0.678192 0.807576 0.00000000 :BAN00053: 53 0.712899 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0269 2.1228 4.3116 0.0000 1.3042 1.2703 1.1722 2.4428 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.860302 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763621 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810296 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616895 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156132161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378782589 Ry :2S 001: 2S -59.303335146 Ry :2PP001: 2P* -51.005522108 Ry :2P 001: 2P -50.088101454 Ry :3S 001: 3S -5.971994946 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.382 0.000 0.000 -604.382 :1S 002: 1S -860.201244841 Ry :2S 002: 2S -108.334336529 Ry :2PP002: 2P* -96.690794667 Ry :2P 002: 2P -94.003522747 Ry :3S 002: 3S -13.091665210 Ry :3PP002: 3P* -9.180636241 Ry :3P 002: 3P -8.811596803 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.863 0.000 0.000 143.863 :1S 003: 1S -1169.979335458 Ry :2S 003: 2S -157.590142557 Ry :2PP003: 2P* -143.328380026 Ry :2P 003: 2P -138.300372474 Ry :3S 003: 3S -23.588839878 Ry :3PP003: 3P* -18.410061518 Ry :3P 003: 3P -17.639293393 Ry :3DD003: 3D* -8.552466480 Ry :3D 003: 3D -8.417970635 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733419667 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947756 0.000000 14883.122057 14889.069812 :RTO002: 2 38.929972 0.000000 34991.547702 35030.477674 :RTO003: 3 135.808115 0.000000 59854.015167 59989.823282 :RTO004: 4 23.399003 0.000000 439.210897 462.609900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531224 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175665 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893901 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379779 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0002104 for atom 1 spin 1) 0.0000863 :BIG check (qbig,qrms,qtot) 0.701D-04 0.852D-04 0.863D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15025 DISTAN 0.0000835 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001026 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.9681 Expected 0.0200 Next 0.0205 All 0.9681 :INFO : Bounds 0.113D+00 0.200D+00 0.487D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.514 RED 0.968 PRED 0.020 NEXT 0.021 :INFO : DMIXM and Projections 0.113D+00 0.205D-01 :DIRP : |BROYD|= 0.332D-04 |PRATT|= 0.128D-03 ANGLE= 18.9 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.502D-03 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176871 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379778 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.398 0.000 0.000 175.398 partial forces :FOR003: 3.ATOM 1.731 0.000 0.000 1.731 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.398 partial forces :FCA003: 3.ATOM 0.000 0.000 1.731 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.398000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.731000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.74552 *10**21 V / m**2 V20 TOT/SRF= 0.64564 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37276 0.00000 0.00000 -0.37276 0.00000 0.00000 0.00000 -0.37276 0.00000 0.00000 -0.37276 0.00000 0.00000 0.00000 0.74552 0.00000 0.00000 0.74552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.75989 *10**21 V / m**2 V20 TOT/SRF= -2.39014 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37995 0.00000 0.00000 1.37995 0.00000 0.00000 0.00000 1.37995 0.00000 0.00000 1.37995 0.00000 0.00000 0.00000 -2.75989 0.00000 0.00000 -2.75989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83314 *10**21 V / m**2 V20 TOT/SRF= -1.58755 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91657 0.00000 0.00000 0.91657 0.00000 0.00000 0.00000 0.91657 0.00000 0.00000 0.91657 0.00000 0.00000 0.00000 -1.83314 0.00000 0.00000 -1.83314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68097 *10**21 V / m**2 V20 TOT/SRF= 1.45576 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84048 0.00000 0.00000 -0.84048 0.00000 0.00000 0.00000 -0.84048 0.00000 0.00000 -0.84048 0.00000 0.00000 0.00000 1.68097 0.00000 0.00000 1.68097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.751 0.000 0.000 779.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.139 0.000 0.000 -142.139 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637877E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637877E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171046E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171046E-01 :DEN : DENSITY INTEGRALS = -11403.546700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.45157 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835436 -3.4835436 -3.4788351 -3.4788351 -3.4732312 :EIG00006: -3.4722159 -2.0987967 -2.0987300 -2.0978779 -2.0978494 :EIG00011: -2.0977596 -2.0977596 -2.0977058 -2.0977058 -2.0965092 :EIG00016: -2.0965016 -2.0872355 -2.0826354 -1.3188046 -1.2844172 :EIG00021: -0.7669049 -0.7669049 -0.7626812 -0.7591627 -0.7591627 :EIG00026: -0.7488628 -0.4059592 -0.3169342 0.0156502 0.0182921 :EIG00031: 0.0182921 0.0391468 0.1086740 0.1086740 0.1356015 :EIG00036: 0.1762841 0.2073843 0.2073843 0.2525599 0.2775065 :EIG00041: 0.2775065 0.3558604 0.3926992 0.3951348 0.4223157 :EIG00046: 0.4223157 0.4389946 0.5192289 0.6255556 0.6255556 :EIG00051: 0.6770818 0.6781919 0.7128979 0.7233099 0.8581771 :EIG00056: 0.8863492 0.9141593 0.9264958 0.9314694 0.9534566 :EIG00061: 0.9534566 0.9553507 0.9752391 0.9752391 1.0668517 :EIG00066: 1.0668517 1.0899846 1.1744023 1.2648433 1.2648433 :EIG00071: 1.2708178 1.3248312 1.4001425 1.4472609 1.4522580 :EIG00076: 1.4522580 1.4640702 1.4640702 1.5429825 1.6150203 :EIG00081: 1.6231908 1.7366695 1.7366695 1.7552230 1.8074425 :EIG00086: 1.8136902 1.8136902 1.8223122 1.8752877 1.9959600 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200649 0.240839 2.00000000 :BAN00039: 39 0.215560 0.297524 2.00000000 :BAN00040: 40 0.234436 0.297524 2.00000000 :BAN00041: 41 0.267130 0.324525 2.00000000 :BAN00042: 42 0.298303 0.357541 2.00000000 :BAN00043: 43 0.304931 0.395133 2.00000000 :BAN00044: 44 0.304931 0.399539 2.00000000 :BAN00045: 45 0.357468 0.422494 1.93177712 :BAN00046: 46 0.358672 0.422494 1.90222067 :BAN00047: 47 0.379187 0.521350 0.08621762 :BAN00048: 48 0.379187 0.534139 0.07978459 :BAN00049: 49 0.464540 0.625556 0.00000000 :BAN00050: 50 0.464540 0.625556 0.00000000 :BAN00051: 51 0.662035 0.781357 0.00000000 :BAN00052: 52 0.678192 0.807576 0.00000000 :BAN00053: 53 0.712898 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0269 2.1228 4.3116 0.0000 1.3042 1.2703 1.1722 2.4428 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.859187 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763586 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810316 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616906 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156149532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378782436 Ry :2S 001: 2S -59.303335510 Ry :2PP001: 2P* -51.005522420 Ry :2P 001: 2P -50.088101771 Ry :3S 001: 3S -5.971994699 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.356 0.000 0.000 -604.356 :1S 002: 1S -860.201245627 Ry :2S 002: 2S -108.334337322 Ry :2PP002: 2P* -96.690795450 Ry :2P 002: 2P -94.003523531 Ry :3S 002: 3S -13.091666301 Ry :3PP002: 3P* -9.180637333 Ry :3P 002: 3P -8.811597900 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.866 0.000 0.000 143.866 :1S 003: 1S -1169.979336002 Ry :2S 003: 2S -157.590143090 Ry :2PP003: 2P* -143.328380565 Ry :2P 003: 2P -138.300373013 Ry :3S 003: 3S -23.588840322 Ry :3PP003: 3P* -18.410061964 Ry :3P 003: 3P -17.639293838 Ry :3DD003: 3D* -8.552466934 Ry :3D 003: 3D -8.417971088 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733419572 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947743 0.000000 14883.122063 14889.069806 :RTO002: 2 38.929990 0.000000 34991.547697 35030.477687 :RTO003: 3 135.808118 0.000000 59854.015163 59989.823282 :RTO004: 4 23.399003 0.000000 439.210897 462.609900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855825 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531169 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176871 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379778 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0002040 for atom 1 spin 1) 0.0000832 :BIG check (qbig,qrms,qtot) 0.680D-04 0.823D-04 0.832D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15026 DISTAN 0.0000807 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000989 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.9652 Expected 0.0205 Next 0.0234 All 0.9647 :INFO : Bounds 0.117D+00 0.200D+00 0.427D+01 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.607 RED 0.965 PRED 0.021 NEXT 0.023 :INFO : DMIXM and Projections 0.117D+00 0.234D-01 :DIRP : |BROYD|= 0.831D-05 |PRATT|= 0.132D-03 ANGLE= 47.4 DEGREES :DIRB : |BROYD|= 0.204D-04 |PRATT|= 0.503D-03 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176865 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379777 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.395 0.000 0.000 175.395 partial forces :FOR003: 3.ATOM 1.727 0.000 0.000 1.727 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.395 partial forces :FCA003: 3.ATOM 0.000 0.000 1.727 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.395000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.727000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.74569 *10**21 V / m**2 V20 TOT/SRF= 0.64579 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37285 0.00000 0.00000 -0.37285 0.00000 0.00000 0.00000 -0.37285 0.00000 0.00000 -0.37285 0.00000 0.00000 0.00000 0.74569 0.00000 0.00000 0.74569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.76013 *10**21 V / m**2 V20 TOT/SRF= -2.39034 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38007 0.00000 0.00000 1.38007 0.00000 0.00000 0.00000 1.38007 0.00000 0.00000 1.38007 0.00000 0.00000 0.00000 -2.76013 0.00000 0.00000 -2.76013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83314 *10**21 V / m**2 V20 TOT/SRF= -1.58755 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91657 0.00000 0.00000 0.91657 0.00000 0.00000 0.00000 0.91657 0.00000 0.00000 0.91657 0.00000 0.00000 0.00000 -1.83314 0.00000 0.00000 -1.83314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68097 *10**21 V / m**2 V20 TOT/SRF= 1.45576 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84048 0.00000 0.00000 -0.84048 0.00000 0.00000 0.00000 -0.84048 0.00000 0.00000 -0.84048 0.00000 0.00000 0.00000 1.68097 0.00000 0.00000 1.68097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.754 0.000 0.000 779.754 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.138 0.000 0.000 -142.138 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438691E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637877E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637877E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :DEN : DENSITY INTEGRALS = -11403.546691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.45157 -0.76325 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835433 -3.4835433 -3.4788349 -3.4788349 -3.4732315 :EIG00006: -3.4722162 -2.0987969 -2.0987303 -2.0978781 -2.0978496 :EIG00011: -2.0977598 -2.0977598 -2.0977059 -2.0977059 -2.0965093 :EIG00016: -2.0965018 -2.0872355 -2.0826354 -1.3188046 -1.2844172 :EIG00021: -0.7669048 -0.7669048 -0.7626812 -0.7591627 -0.7591627 :EIG00026: -0.7488628 -0.4059593 -0.3169343 0.0156502 0.0182921 :EIG00031: 0.0182921 0.0391467 0.1086740 0.1086740 0.1356015 :EIG00036: 0.1762842 0.2073842 0.2073842 0.2525601 0.2775064 :EIG00041: 0.2775064 0.3558603 0.3926991 0.3951351 0.4223156 :EIG00046: 0.4223156 0.4389949 0.5192289 0.6255555 0.6255555 :EIG00051: 0.6770818 0.6781919 0.7128978 0.7233100 0.8581771 :EIG00056: 0.8863492 0.9141593 0.9264958 0.9314693 0.9534566 :EIG00061: 0.9534566 0.9553507 0.9752391 0.9752391 1.0668516 :EIG00066: 1.0668516 1.0899845 1.1744024 1.2648434 1.2648434 :EIG00071: 1.2708178 1.3248311 1.4001425 1.4472608 1.4522580 :EIG00076: 1.4522580 1.4640702 1.4640702 1.5429825 1.6150203 :EIG00081: 1.6231908 1.7366694 1.7366694 1.7552231 1.8074425 :EIG00086: 1.8136902 1.8136902 1.8223122 1.8752876 1.9959600 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200650 0.240839 2.00000000 :BAN00039: 39 0.215560 0.297524 2.00000000 :BAN00040: 40 0.234436 0.297524 2.00000000 :BAN00041: 41 0.267130 0.324525 2.00000000 :BAN00042: 42 0.298303 0.357541 2.00000000 :BAN00043: 43 0.304931 0.395133 2.00000000 :BAN00044: 44 0.304931 0.399539 2.00000000 :BAN00045: 45 0.357468 0.422494 1.93177727 :BAN00046: 46 0.358672 0.422494 1.90222080 :BAN00047: 47 0.379186 0.521350 0.08621761 :BAN00048: 48 0.379186 0.534139 0.07978432 :BAN00049: 49 0.464540 0.625555 0.00000000 :BAN00050: 50 0.464540 0.625555 0.00000000 :BAN00051: 51 0.662035 0.781357 0.00000000 :BAN00052: 52 0.678192 0.807576 0.00000000 :BAN00053: 53 0.712898 0.835221 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054007 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0269 2.1228 4.3116 0.0000 1.3042 1.2703 1.1722 2.4428 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2145 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.859032 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5998 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763580 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810311 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616907 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000002 :SUM : SUM OF EIGENVALUES = -100.156149347 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378782403 Ry :2S 001: 2S -59.303335533 Ry :2PP001: 2P* -51.005522438 Ry :2P 001: 2P -50.088101789 Ry :3S 001: 3S -5.971994662 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.357 0.000 0.000 -604.357 :1S 002: 1S -860.201245469 Ry :2S 002: 2S -108.334337231 Ry :2PP002: 2P* -96.690795344 Ry :2P 002: 2P -94.003523427 Ry :3S 002: 3S -13.091666463 Ry :3PP002: 3P* -9.180637495 Ry :3P 002: 3P -8.811598067 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.865 0.000 0.000 143.865 :1S 003: 1S -1169.979336095 Ry :2S 003: 2S -157.590143168 Ry :2PP003: 2P* -143.328380646 Ry :2P 003: 2P -138.300373093 Ry :3S 003: 3S -23.588840350 Ry :3PP003: 3P* -18.410061993 Ry :3P 003: 3P -17.639293866 Ry :3DD003: 3D* -8.552466964 Ry :3D 003: 3D -8.417971118 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733419896 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947742 0.000000 14883.122062 14889.069804 :RTO002: 2 38.929996 0.000000 34991.547688 35030.477684 :RTO003: 3 135.808118 0.000000 59854.015169 59989.823287 :RTO004: 4 23.399004 0.000000 439.210898 462.609902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855839 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176865 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379777 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001092 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000163 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0002036 for atom 1 spin 1) 0.0000828 :BIG check (qbig,qrms,qtot) 0.679D-04 0.819D-04 0.828D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15026 DISTAN 0.0000803 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000984 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.9947 Expected 0.0234 Next 0.0908 All 0.9942 :INFO : Bounds 0.118D+00 0.200D+00 0.110D+01 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 3.648 RED 0.995 PRED 0.023 NEXT 0.091 :INFO : DMIXM and Projections 0.118D+00 0.908D-01 :DIRP : |BROYD|= 0.959D-03 |PRATT|= 0.133D-03 ANGLE= 18.0 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.503D-03 ANGLE= 20.8 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176295 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379696 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722320 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.397 0.000 0.000 175.397 partial forces :FOR003: 3.ATOM 1.727 0.000 0.000 1.727 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.397 partial forces :FCA003: 3.ATOM 0.000 0.000 1.727 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.397000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.727000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77068 *10**21 V / m**2 V20 TOT/SRF= 0.66743 -0.03307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38534 0.00000 0.00000 -0.38534 0.00000 0.00000 0.00000 -0.38534 0.00000 0.00000 -0.38534 0.00000 0.00000 0.00000 0.77068 0.00000 0.00000 0.77068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79512 *10**21 V / m**2 V20 TOT/SRF= -2.42065 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39756 0.00000 0.00000 1.39756 0.00000 0.00000 0.00000 1.39756 0.00000 0.00000 1.39756 0.00000 0.00000 0.00000 -2.79512 0.00000 0.00000 -2.79512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83877 *10**21 V / m**2 V20 TOT/SRF= -1.59242 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91938 0.00000 0.00000 0.91938 0.00000 0.00000 0.00000 0.91938 0.00000 0.00000 0.91938 0.00000 0.00000 0.00000 -1.83877 0.00000 0.00000 -1.83877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68072 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 1.68072 0.00000 0.00000 1.68072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.650 0.000 0.000 778.650 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.901 0.000 0.000 -141.901 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436679E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638236E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638236E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :DEN : DENSITY INTEGRALS = -11403.543765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45146 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835060 -3.4835060 -3.4787977 -3.4787977 -3.4732902 :EIG00006: -3.4722749 -2.0988245 -2.0987578 -2.0979049 -2.0978763 :EIG00011: -2.0977767 -2.0977767 -2.0977228 -2.0977228 -2.0965229 :EIG00016: -2.0965154 -2.0872567 -2.0826567 -1.3188114 -1.2844238 :EIG00021: -0.7669282 -0.7669282 -0.7626967 -0.7591865 -0.7591865 :EIG00026: -0.7488779 -0.4059481 -0.3169374 0.0156447 0.0182856 :EIG00031: 0.0182856 0.0391374 0.1086677 0.1086677 0.1356093 :EIG00036: 0.1763233 0.2073810 0.2073810 0.2526162 0.2775085 :EIG00041: 0.2775085 0.3558309 0.3926736 0.3951928 0.4223152 :EIG00046: 0.4223152 0.4390478 0.5192319 0.6255362 0.6255362 :EIG00051: 0.6770619 0.6781902 0.7128744 0.7233319 0.8581647 :EIG00056: 0.8863280 0.9141474 0.9264726 0.9314706 0.9534629 :EIG00061: 0.9534629 0.9553470 0.9752297 0.9752297 1.0668420 :EIG00066: 1.0668420 1.0899648 1.1744099 1.2648448 1.2648448 :EIG00071: 1.2708217 1.3248215 1.4001476 1.4472577 1.4522695 :EIG00076: 1.4522695 1.4640627 1.4640627 1.5429963 1.6150147 :EIG00081: 1.6231945 1.7366661 1.7366661 1.7552265 1.8074369 :EIG00086: 1.8136909 1.8136909 1.8222952 1.8752742 1.9959588 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200673 0.240844 2.00000000 :BAN00039: 39 0.215561 0.297548 2.00000000 :BAN00040: 40 0.234451 0.297548 2.00000000 :BAN00041: 41 0.267139 0.324557 2.00000000 :BAN00042: 42 0.298319 0.357512 2.00000000 :BAN00043: 43 0.304925 0.395191 2.00000000 :BAN00044: 44 0.304925 0.399515 2.00000000 :BAN00045: 45 0.357456 0.422493 1.93179786 :BAN00046: 46 0.358662 0.422493 1.90223127 :BAN00047: 47 0.379178 0.521347 0.08622883 :BAN00048: 48 0.379178 0.534149 0.07974205 :BAN00049: 49 0.464560 0.625536 0.00000000 :BAN00050: 50 0.464560 0.625536 0.00000000 :BAN00051: 51 0.662011 0.781348 0.00000000 :BAN00052: 52 0.678190 0.807569 0.00000000 :BAN00053: 53 0.712874 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3044 1.2699 1.1720 2.4431 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2145 6.1152 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.829612 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.5999 0.2170 0.0566 0.3258 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.762268 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538134 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1676 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810733 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617127 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156675307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6308994478 = 26.2377239888 sum_i Sigma_oo(i)*n(i)/2= 82.3193718052 *n/2= 82.3042652993 :EORB -0.686972169522 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378795305 Ry :2S 001: 2S -59.303360329 Ry :2PP001: 2P* -51.005546300 Ry :2P 001: 2P -50.088125721 Ry :3S 001: 3S -5.971992376 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.502 0.000 0.000 -603.502 :1S 002: 1S -860.201264694 Ry :2S 002: 2S -108.334355217 Ry :2PP002: 2P* -96.690813381 Ry :2P 002: 2P -94.003541457 Ry :3S 002: 3S -13.091687396 Ry :3PP002: 3P* -9.180658402 Ry :3P 002: 3P -8.811619018 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.599 0.000 0.000 143.599 :1S 003: 1S -1169.979359821 Ry :2S 003: 2S -157.590166567 Ry :2PP003: 2P* -143.328404191 Ry :2P 003: 2P -138.300396615 Ry :3S 003: 3S -23.588861427 Ry :3PP003: 3P* -18.410083119 Ry :3P 003: 3P -17.639314954 Ry :3DD003: 3D* -8.552488251 Ry :3D 003: 3D -8.417992391 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733426651 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947373 0.000000 14883.122488 14889.069861 :RTO002: 2 38.930328 0.000000 34991.547690 35030.478018 :RTO003: 3 135.808284 0.000000 59854.015088 59989.823372 :RTO004: 4 23.399008 0.000000 439.210893 462.609901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176327 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379717 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176295 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379696 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000126 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000084 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000281 for atom 1 spin 1) 0.0000130 :BIG check (qbig,qrms,qtot) 0.935D-05 0.113D-04 0.130D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0000111 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000079 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.1129 Expected 0.0908 Next 0.9163 All 0.0854 :INFO : Bounds 0.235D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.512 RED 0.113 PRED 0.091 NEXT 0.916 :INFO : DMIXM and Projections 0.109D+00 0.916D+00 :DIRP : |BROYD|= 0.220D-04 |PRATT|= 0.164D-04 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.556D-04 |PRATT|= 0.398D-04 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529957 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379701 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.148 0.000 0.000 175.148 partial forces :FOR003: 3.ATOM 1.698 0.000 0.000 1.698 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.148 partial forces :FCA003: 3.ATOM 0.000 0.000 1.698 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.148000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.698000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77092 *10**21 V / m**2 V20 TOT/SRF= 0.66764 -0.03307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38546 0.00000 0.00000 -0.38546 0.00000 0.00000 0.00000 -0.38546 0.00000 0.00000 -0.38546 0.00000 0.00000 0.00000 0.77092 0.00000 0.00000 0.77092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79482 *10**21 V / m**2 V20 TOT/SRF= -2.42038 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39741 0.00000 0.00000 1.39741 0.00000 0.00000 0.00000 1.39741 0.00000 0.00000 1.39741 0.00000 0.00000 0.00000 -2.79482 0.00000 0.00000 -2.79482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83868 *10**21 V / m**2 V20 TOT/SRF= -1.59235 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91934 0.00000 0.00000 0.91934 0.00000 0.00000 0.00000 0.91934 0.00000 0.00000 0.91934 0.00000 0.00000 0.00000 -1.83868 0.00000 0.00000 -1.83868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68074 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68074 0.00000 0.00000 1.68074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.609 0.000 0.000 778.609 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.977 0.000 0.000 -141.977 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036813E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436719E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171080E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171080E-01 :DEN : DENSITY INTEGRALS = -11403.543855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45146 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835026 -3.4835026 -3.4787942 -3.4787942 -3.4732875 :EIG00006: -3.4722722 -2.0988247 -2.0987580 -2.0979051 -2.0978765 :EIG00011: -2.0977772 -2.0977772 -2.0977233 -2.0977233 -2.0965235 :EIG00016: -2.0965159 -2.0872570 -2.0826570 -1.3188117 -1.2844242 :EIG00021: -0.7669286 -0.7669286 -0.7626970 -0.7591868 -0.7591868 :EIG00026: -0.7488782 -0.4059476 -0.3169371 0.0156444 0.0182852 :EIG00031: 0.0182852 0.0391370 0.1086674 0.1086674 0.1356097 :EIG00036: 0.1763245 0.2073828 0.2073828 0.2526190 0.2775098 :EIG00041: 0.2775098 0.3558332 0.3926752 0.3951960 0.4223173 :EIG00046: 0.4223173 0.4390510 0.5192320 0.6255374 0.6255374 :EIG00051: 0.6770622 0.6781902 0.7128745 0.7233333 0.8581645 :EIG00056: 0.8863276 0.9141469 0.9264722 0.9314713 0.9534630 :EIG00061: 0.9534630 0.9553467 0.9752297 0.9752297 1.0668419 :EIG00066: 1.0668419 1.0899652 1.1744099 1.2648446 1.2648446 :EIG00071: 1.2708217 1.3248209 1.4001484 1.4472582 1.4522701 :EIG00076: 1.4522701 1.4640626 1.4640626 1.5429967 1.6150151 :EIG00081: 1.6231947 1.7366662 1.7366662 1.7552266 1.8074369 :EIG00086: 1.8136909 1.8136909 1.8222954 1.8752744 1.9959584 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200674 0.240845 2.00000000 :BAN00039: 39 0.215562 0.297549 2.00000000 :BAN00040: 40 0.234452 0.297549 2.00000000 :BAN00041: 41 0.267140 0.324559 2.00000000 :BAN00042: 42 0.298321 0.357514 2.00000000 :BAN00043: 43 0.304926 0.395194 2.00000000 :BAN00044: 44 0.304926 0.399516 2.00000000 :BAN00045: 45 0.357459 0.422495 1.93179663 :BAN00046: 46 0.358664 0.422495 1.90223066 :BAN00047: 47 0.379180 0.521349 0.08622931 :BAN00048: 48 0.379180 0.534150 0.07974340 :BAN00049: 49 0.464563 0.625537 0.00000000 :BAN00050: 50 0.464563 0.625537 0.00000000 :BAN00051: 51 0.662011 0.781348 0.00000000 :BAN00052: 52 0.678190 0.807569 0.00000000 :BAN00053: 53 0.712874 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.727392 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818538 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777260 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809395 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496681 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616558 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158030469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378793717 Ry :2S 001: 2S -59.303357323 Ry :2PP001: 2P* -51.005543457 Ry :2P 001: 2P -50.088122862 Ry :3S 001: 3S -5.971989108 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.476 0.000 0.000 -603.476 :1S 002: 1S -860.201266833 Ry :2S 002: 2S -108.334356895 Ry :2PP002: 2P* -96.690815151 Ry :2P 002: 2P -94.003543215 Ry :3S 002: 3S -13.091687808 Ry :3PP002: 3P* -9.180658811 Ry :3P 002: 3P -8.811619406 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.670 0.000 0.000 143.670 :1S 003: 1S -1169.979359062 Ry :2S 003: 2S -157.590166024 Ry :2PP003: 2P* -143.328403597 Ry :2P 003: 2P -138.300396030 Ry :3S 003: 3S -23.588861521 Ry :3PP003: 3P* -18.410083203 Ry :3P 003: 3P -17.639315051 Ry :3DD003: 3D* -8.552488308 Ry :3D 003: 3D -8.417992453 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427008 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947073 0.000000 14883.122516 14889.069589 :RTO002: 2 38.928705 0.000000 34991.547728 35030.476433 :RTO003: 3 135.808092 0.000000 59854.015073 59989.823165 :RTO004: 4 23.399028 0.000000 439.210893 462.609921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177296 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379760 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966805 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529957 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379701 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0007613 for atom 1 spin 1) 0.0002236 :BIG check (qbig,qrms,qtot) 0.254D-03 0.272D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000833 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002408 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 22.1493 Expected 0.9163 Next 0.0308 All 27.7385 :INFO : Bounds 0.546D-01 0.200D+00 0.325D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.620 RED 22.149 PRED 0.916 NEXT 0.031 :INFO : DMIXM and Projections 0.546D-01 0.308D-01 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.636D-04 ANGLE= 91.7 DEGREES :DIRB : |BROYD|= 0.878D-04 |PRATT|= 0.554D-03 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529929 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176310 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379699 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.133 0.000 0.000 175.133 partial forces :FOR003: 3.ATOM 1.693 0.000 0.000 1.693 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.133 partial forces :FCA003: 3.ATOM 0.000 0.000 1.693 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.693000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77018 *10**21 V / m**2 V20 TOT/SRF= 0.66700 -0.03307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38509 0.00000 0.00000 -0.38509 0.00000 0.00000 0.00000 -0.38509 0.00000 0.00000 -0.38509 0.00000 0.00000 0.00000 0.77018 0.00000 0.00000 0.77018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79431 *10**21 V / m**2 V20 TOT/SRF= -2.41994 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39715 0.00000 0.00000 1.39715 0.00000 0.00000 0.00000 1.39715 0.00000 0.00000 1.39715 0.00000 0.00000 0.00000 -2.79431 0.00000 0.00000 -2.79431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83857 *10**21 V / m**2 V20 TOT/SRF= -1.59225 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91929 0.00000 0.00000 0.91929 0.00000 0.00000 0.00000 0.91929 0.00000 0.00000 0.91929 0.00000 0.00000 0.00000 -1.83857 0.00000 0.00000 -1.83857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68073 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68073 0.00000 0.00000 1.68073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.654 0.000 0.000 778.654 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.922 0.000 0.000 -141.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036730E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638228E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :DEN : DENSITY INTEGRALS = -11403.543806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45146 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835062 -3.4835062 -3.4787979 -3.4787979 -3.4732884 :EIG00006: -3.4722732 -2.0988237 -2.0987571 -2.0979041 -2.0978756 :EIG00011: -2.0977763 -2.0977763 -2.0977224 -2.0977224 -2.0965226 :EIG00016: -2.0965151 -2.0872566 -2.0826565 -1.3188118 -1.2844243 :EIG00021: -0.7669280 -0.7669280 -0.7626967 -0.7591863 -0.7591863 :EIG00026: -0.7488779 -0.4059479 -0.3169371 0.0156444 0.0182852 :EIG00031: 0.0182852 0.0391371 0.1086673 0.1086673 0.1356094 :EIG00036: 0.1763228 0.2073816 0.2073816 0.2526157 0.2775089 :EIG00041: 0.2775089 0.3558321 0.3926745 0.3951921 0.4223158 :EIG00046: 0.4223158 0.4390473 0.5192319 0.6255370 0.6255370 :EIG00051: 0.6770624 0.6781903 0.7128749 0.7233318 0.8581648 :EIG00056: 0.8863282 0.9141474 0.9264728 0.9314708 0.9534628 :EIG00061: 0.9534628 0.9553468 0.9752299 0.9752299 1.0668421 :EIG00066: 1.0668421 1.0899653 1.1744096 1.2648447 1.2648447 :EIG00071: 1.2708217 1.3248214 1.4001478 1.4472581 1.4522695 :EIG00076: 1.4522695 1.4640627 1.4640627 1.5429963 1.6150150 :EIG00081: 1.6231944 1.7366662 1.7366662 1.7552263 1.8074370 :EIG00086: 1.8136909 1.8136909 1.8222956 1.8752746 1.9959587 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200673 0.240844 2.00000000 :BAN00039: 39 0.215561 0.297548 2.00000000 :BAN00040: 40 0.234451 0.297548 2.00000000 :BAN00041: 41 0.267139 0.324557 2.00000000 :BAN00042: 42 0.298319 0.357513 2.00000000 :BAN00043: 43 0.304925 0.395190 2.00000000 :BAN00044: 44 0.304925 0.399515 2.00000000 :BAN00045: 45 0.357457 0.422494 1.93179713 :BAN00046: 46 0.358663 0.422494 1.90223080 :BAN00047: 47 0.379178 0.521348 0.08622880 :BAN00048: 48 0.379178 0.534149 0.07974327 :BAN00049: 49 0.464560 0.625537 0.00000000 :BAN00050: 50 0.464560 0.625537 0.00000000 :BAN00051: 51 0.662011 0.781348 0.00000000 :BAN00052: 52 0.678190 0.807570 0.00000000 :BAN00053: 53 0.712875 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.728204 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777136 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809357 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496681 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616553 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158075577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378795886 Ry :2S 001: 2S -59.303359978 Ry :2PP001: 2P* -51.005546058 Ry :2P 001: 2P -50.088125469 Ry :3S 001: 3S -5.971991897 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.509 0.000 0.000 -603.509 :1S 002: 1S -860.201264871 Ry :2S 002: 2S -108.334355249 Ry :2PP002: 2P* -96.690813446 Ry :2P 002: 2P -94.003541518 Ry :3S 002: 3S -13.091686877 Ry :3PP002: 3P* -9.180657882 Ry :3P 002: 3P -8.811618488 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.621 0.000 0.000 143.621 :1S 003: 1S -1169.979359315 Ry :2S 003: 2S -157.590166138 Ry :2PP003: 2P* -143.328403740 Ry :2P 003: 2P -138.300396168 Ry :3S 003: 3S -23.588861279 Ry :3PP003: 3P* -18.410082966 Ry :3P 003: 3P -17.639314806 Ry :3DD003: 3D* -8.552488082 Ry :3D 003: 3D -8.417992224 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427190 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947086 0.000000 14883.122504 14889.069589 :RTO002: 2 38.928694 0.000000 34991.547703 35030.476398 :RTO003: 3 135.808085 0.000000 59854.015090 59989.823175 :RTO004: 4 23.399028 0.000000 439.210893 462.609921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866813 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177233 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379748 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966805 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529929 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176310 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379699 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001069 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000106 :DIS : CHARGE DISTANCE ( 0.0007470 for atom 1 spin 1) 0.0002184 :BIG check (qbig,qrms,qtot) 0.249D-03 0.267D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000831 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002364 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 0.9897 Expected 0.0308 Next 0.0312 All 0.9822 :INFO : Bounds 0.556D-01 0.200D+00 0.321D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.739 RED 0.990 PRED 0.031 NEXT 0.031 :INFO : DMIXM and Projections 0.556D-01 0.312D-01 :DIRP : |BROYD|= 0.102D-04 |PRATT|= 0.667D-04 ANGLE= 87.4 DEGREES :DIRB : |BROYD|= 0.389D-04 |PRATT|= 0.555D-03 ANGLE= 115.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894693 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379700 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.145 0.000 0.000 175.145 partial forces :FOR003: 3.ATOM 1.699 0.000 0.000 1.699 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.145 partial forces :FCA003: 3.ATOM 0.000 0.000 1.699 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.145000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.699000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77049 *10**21 V / m**2 V20 TOT/SRF= 0.66726 -0.03307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38525 0.00000 0.00000 -0.38525 0.00000 0.00000 0.00000 -0.38525 0.00000 0.00000 -0.38525 0.00000 0.00000 0.00000 0.77049 0.00000 0.00000 0.77049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79446 *10**21 V / m**2 V20 TOT/SRF= -2.42008 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39723 0.00000 0.00000 1.39723 0.00000 0.00000 0.00000 1.39723 0.00000 0.00000 1.39723 0.00000 0.00000 0.00000 -2.79446 0.00000 0.00000 -2.79446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83862 *10**21 V / m**2 V20 TOT/SRF= -1.59229 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91931 0.00000 0.00000 0.91931 0.00000 0.00000 0.00000 0.91931 0.00000 0.00000 0.91931 0.00000 0.00000 0.00000 -1.83862 0.00000 0.00000 -1.83862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68073 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68073 0.00000 0.00000 1.68073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.638 0.000 0.000 778.638 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.950 0.000 0.000 -141.950 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436724E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436724E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638235E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638235E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :DEN : DENSITY INTEGRALS = -11403.543833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45146 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835048 -3.4835048 -3.4787965 -3.4787965 -3.4732882 :EIG00006: -3.4722729 -2.0988241 -2.0987575 -2.0979045 -2.0978760 :EIG00011: -2.0977767 -2.0977767 -2.0977228 -2.0977228 -2.0965230 :EIG00016: -2.0965154 -2.0872566 -2.0826566 -1.3188116 -1.2844241 :EIG00021: -0.7669281 -0.7669281 -0.7626967 -0.7591864 -0.7591864 :EIG00026: -0.7488779 -0.4059479 -0.3169372 0.0156445 0.0182854 :EIG00031: 0.0182854 0.0391372 0.1086675 0.1086675 0.1356094 :EIG00036: 0.1763234 0.2073820 0.2073820 0.2526169 0.2775092 :EIG00041: 0.2775092 0.3558325 0.3926747 0.3951936 0.4223163 :EIG00046: 0.4223163 0.4390487 0.5192319 0.6255371 0.6255371 :EIG00051: 0.6770623 0.6781902 0.7128748 0.7233323 0.8581648 :EIG00056: 0.8863280 0.9141473 0.9264727 0.9314710 0.9534628 :EIG00061: 0.9534628 0.9553468 0.9752298 0.9752298 1.0668421 :EIG00066: 1.0668421 1.0899653 1.1744098 1.2648447 1.2648447 :EIG00071: 1.2708216 1.3248212 1.4001480 1.4472581 1.4522696 :EIG00076: 1.4522696 1.4640627 1.4640627 1.5429963 1.6150150 :EIG00081: 1.6231945 1.7366662 1.7366662 1.7552265 1.8074370 :EIG00086: 1.8136909 1.8136909 1.8222955 1.8752745 1.9959586 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200673 0.240844 2.00000000 :BAN00039: 39 0.215561 0.297549 2.00000000 :BAN00040: 40 0.234452 0.297549 2.00000000 :BAN00041: 41 0.267139 0.324558 2.00000000 :BAN00042: 42 0.298320 0.357514 2.00000000 :BAN00043: 43 0.304925 0.395192 2.00000000 :BAN00044: 44 0.304925 0.399516 2.00000000 :BAN00045: 45 0.357458 0.422494 1.93179701 :BAN00046: 46 0.358663 0.422494 1.90223082 :BAN00047: 47 0.379179 0.521348 0.08622892 :BAN00048: 48 0.379179 0.534149 0.07974325 :BAN00049: 49 0.464561 0.625537 0.00000000 :BAN00050: 50 0.464561 0.625537 0.00000000 :BAN00051: 51 0.662011 0.781348 0.00000000 :BAN00052: 52 0.678190 0.807570 0.00000000 :BAN00053: 53 0.712875 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.727867 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777188 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809373 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616556 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158057121 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378795136 Ry :2S 001: 2S -59.303358969 Ry :2PP001: 2P* -51.005545078 Ry :2P 001: 2P -50.088124486 Ry :3S 001: 3S -5.971990851 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.497 0.000 0.000 -603.497 :1S 002: 1S -860.201265689 Ry :2S 002: 2S -108.334355939 Ry :2PP002: 2P* -96.690814161 Ry :2P 002: 2P -94.003542229 Ry :3S 002: 3S -13.091687267 Ry :3PP002: 3P* -9.180658272 Ry :3P 002: 3P -8.811618873 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.645 0.000 0.000 143.645 :1S 003: 1S -1169.979359048 Ry :2S 003: 2S -157.590165935 Ry :2PP003: 2P* -143.328403524 Ry :2P 003: 2P -138.300395954 Ry :3S 003: 3S -23.588861240 Ry :3PP003: 3P* -18.410082924 Ry :3P 003: 3P -17.639314768 Ry :3DD003: 3D* -8.552488036 Ry :3D 003: 3D -8.417992179 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733426923 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947082 0.000000 14883.122509 14889.069591 :RTO002: 2 38.928699 0.000000 34991.547712 35030.476411 :RTO003: 3 135.808087 0.000000 59854.015081 59989.823167 :RTO004: 4 23.399028 0.000000 439.210893 462.609921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866897 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379752 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379700 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0007528 for atom 1 spin 1) 0.0002204 :BIG check (qbig,qrms,qtot) 0.251D-03 0.269D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000832 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002382 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 1.0041 Expected 0.0312 Next 0.0311 All 1.0073 :INFO : Bounds 0.552D-01 0.200D+00 0.322D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.871 RED 1.004 PRED 0.031 NEXT 0.031 :INFO : DMIXM and Projections 0.552D-01 0.311D-01 :DIRP : |BROYD|= 0.878D-05 |PRATT|= 0.686D-04 ANGLE= 92.2 DEGREES :DIRB : |BROYD|= 0.210D-04 |PRATT|= 0.555D-03 ANGLE= 100.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176310 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379703 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.141 0.000 0.000 175.141 partial forces :FOR003: 3.ATOM 1.695 0.000 0.000 1.695 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.141 partial forces :FCA003: 3.ATOM 0.000 0.000 1.695 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.141000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.695000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.77052 *10**21 V / m**2 V20 TOT/SRF= 0.66729 -0.03308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38526 0.00000 0.00000 -0.38526 0.00000 0.00000 0.00000 -0.38526 0.00000 0.00000 -0.38526 0.00000 0.00000 0.00000 0.77052 0.00000 0.00000 0.77052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79428 *10**21 V / m**2 V20 TOT/SRF= -2.41992 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39714 0.00000 0.00000 1.39714 0.00000 0.00000 0.00000 1.39714 0.00000 0.00000 1.39714 0.00000 0.00000 0.00000 -2.79428 0.00000 0.00000 -2.79428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83863 *10**21 V / m**2 V20 TOT/SRF= -1.59230 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91931 0.00000 0.00000 0.91931 0.00000 0.00000 0.00000 0.91931 0.00000 0.00000 0.91931 0.00000 0.00000 0.00000 -1.83863 0.00000 0.00000 -1.83863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68074 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68074 0.00000 0.00000 1.68074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.645 0.000 0.000 778.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.967 0.000 0.000 -141.967 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436753E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638236E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638236E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :DEN : DENSITY INTEGRALS = -11403.543861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45146 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835049 -3.4835049 -3.4787966 -3.4787966 -3.4732883 :EIG00006: -3.4722731 -2.0988241 -2.0987574 -2.0979045 -2.0978759 :EIG00011: -2.0977767 -2.0977767 -2.0977228 -2.0977228 -2.0965230 :EIG00016: -2.0965155 -2.0872563 -2.0826563 -1.3188112 -1.2844236 :EIG00021: -0.7669278 -0.7669278 -0.7626964 -0.7591861 -0.7591861 :EIG00026: -0.7488776 -0.4059481 -0.3169373 0.0156449 0.0182858 :EIG00031: 0.0182858 0.0391377 0.1086679 0.1086679 0.1356092 :EIG00036: 0.1763231 0.2073818 0.2073818 0.2526166 0.2775090 :EIG00041: 0.2775090 0.3558323 0.3926746 0.3951934 0.4223161 :EIG00046: 0.4223161 0.4390485 0.5192319 0.6255370 0.6255370 :EIG00051: 0.6770623 0.6781902 0.7128749 0.7233322 0.8581649 :EIG00056: 0.8863283 0.9141474 0.9264729 0.9314709 0.9534628 :EIG00061: 0.9534628 0.9553470 0.9752299 0.9752299 1.0668421 :EIG00066: 1.0668421 1.0899654 1.1744098 1.2648446 1.2648446 :EIG00071: 1.2708215 1.3248213 1.4001479 1.4472580 1.4522695 :EIG00076: 1.4522695 1.4640628 1.4640628 1.5429960 1.6150151 :EIG00081: 1.6231946 1.7366662 1.7366662 1.7552266 1.8074370 :EIG00086: 1.8136908 1.8136908 1.8222957 1.8752744 1.9959586 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200673 0.240844 2.00000000 :BAN00039: 39 0.215561 0.297548 2.00000000 :BAN00040: 40 0.234451 0.297548 2.00000000 :BAN00041: 41 0.267139 0.324557 2.00000000 :BAN00042: 42 0.298320 0.357513 2.00000000 :BAN00043: 43 0.304925 0.395191 2.00000000 :BAN00044: 44 0.304925 0.399516 2.00000000 :BAN00045: 45 0.357457 0.422494 1.93179721 :BAN00046: 46 0.358663 0.422494 1.90223102 :BAN00047: 47 0.379179 0.521348 0.08622867 :BAN00048: 48 0.379179 0.534149 0.07974310 :BAN00049: 49 0.464561 0.625537 0.00000000 :BAN00050: 50 0.464561 0.625537 0.00000000 :BAN00051: 51 0.662011 0.781348 0.00000000 :BAN00052: 52 0.678190 0.807569 0.00000000 :BAN00053: 53 0.712875 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.727839 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777199 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809374 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616561 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158052681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378795345 Ry :2S 001: 2S -59.303358979 Ry :2PP001: 2P* -51.005545107 Ry :2P 001: 2P -50.088124514 Ry :3S 001: 3S -5.971990957 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.500 0.000 0.000 -603.500 :1S 002: 1S -860.201265725 Ry :2S 002: 2S -108.334355974 Ry :2PP002: 2P* -96.690814197 Ry :2P 002: 2P -94.003542266 Ry :3S 002: 3S -13.091687268 Ry :3PP002: 3P* -9.180658274 Ry :3P 002: 3P -8.811618876 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.660 0.000 0.000 143.660 :1S 003: 1S -1169.979358555 Ry :2S 003: 2S -157.590165465 Ry :2PP003: 2P* -143.328403049 Ry :2P 003: 2P -138.300395479 Ry :3S 003: 3S -23.588860830 Ry :3PP003: 3P* -18.410082513 Ry :3P 003: 3P -17.639314358 Ry :3DD003: 3D* -8.552487623 Ry :3D 003: 3D -8.417991767 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733426374 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947084 0.000000 14883.122511 14889.069595 :RTO002: 2 38.928698 0.000000 34991.547710 35030.476408 :RTO003: 3 135.808083 0.000000 59854.015074 59989.823157 :RTO004: 4 23.399027 0.000000 439.210893 462.609920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379750 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176310 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379703 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001092 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000088 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000101 :DIS : CHARGE DISTANCE ( 0.0007539 for atom 1 spin 1) 0.0002205 :BIG check (qbig,qrms,qtot) 0.251D-03 0.269D-03 0.221D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000832 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002383 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 1.0004 Expected 0.0311 Next 0.0304 All 1.0008 :INFO : Bounds 0.551D-01 0.200D+00 0.329D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.018 RED 1.000 PRED 0.031 NEXT 0.030 :INFO : DMIXM and Projections 0.551D-01 0.304D-01 :DIRP : |BROYD|= 0.866D-05 |PRATT|= 0.712D-04 ANGLE= 75.9 DEGREES :DIRB : |BROYD|= 0.207D-04 |PRATT|= 0.555D-03 ANGLE= 82.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.145 0.000 0.000 175.145 partial forces :FOR003: 3.ATOM 1.693 0.000 0.000 1.693 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.145 partial forces :FCA003: 3.ATOM 0.000 0.000 1.693 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.145000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.693000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77049 *10**21 V / m**2 V20 TOT/SRF= 0.66726 -0.03308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38524 0.00000 0.00000 -0.38524 0.00000 0.00000 0.00000 -0.38524 0.00000 0.00000 -0.38524 0.00000 0.00000 0.00000 0.77049 0.00000 0.00000 0.77049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79433 *10**21 V / m**2 V20 TOT/SRF= -2.41996 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39716 0.00000 0.00000 1.39716 0.00000 0.00000 0.00000 1.39716 0.00000 0.00000 1.39716 0.00000 0.00000 0.00000 -2.79433 0.00000 0.00000 -2.79433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83857 *10**21 V / m**2 V20 TOT/SRF= -1.59225 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91928 0.00000 0.00000 0.91928 0.00000 0.00000 0.00000 0.91928 0.00000 0.00000 0.91928 0.00000 0.00000 0.00000 -1.83857 0.00000 0.00000 -1.83857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68074 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68074 0.00000 0.00000 1.68074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.639 0.000 0.000 778.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.985 0.000 0.000 -141.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638235E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638235E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171079E-01 :DEN : DENSITY INTEGRALS = -11403.543850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45146 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835046 -3.4835046 -3.4787962 -3.4787962 -3.4732877 :EIG00006: -3.4722725 -2.0988244 -2.0987578 -2.0979048 -2.0978763 :EIG00011: -2.0977771 -2.0977771 -2.0977232 -2.0977232 -2.0965234 :EIG00016: -2.0965159 -2.0872564 -2.0826564 -1.3188112 -1.2844236 :EIG00021: -0.7669279 -0.7669279 -0.7626965 -0.7591862 -0.7591862 :EIG00026: -0.7488777 -0.4059481 -0.3169373 0.0156448 0.0182858 :EIG00031: 0.0182858 0.0391376 0.1086679 0.1086679 0.1356093 :EIG00036: 0.1763233 0.2073821 0.2073821 0.2526169 0.2775092 :EIG00041: 0.2775092 0.3558328 0.3926749 0.3951937 0.4223164 :EIG00046: 0.4223164 0.4390489 0.5192318 0.6255372 0.6255372 :EIG00051: 0.6770624 0.6781902 0.7128749 0.7233323 0.8581648 :EIG00056: 0.8863282 0.9141473 0.9264728 0.9314710 0.9534628 :EIG00061: 0.9534628 0.9553469 0.9752299 0.9752299 1.0668421 :EIG00066: 1.0668421 1.0899654 1.1744098 1.2648446 1.2648446 :EIG00071: 1.2708215 1.3248212 1.4001480 1.4472581 1.4522696 :EIG00076: 1.4522696 1.4640628 1.4640628 1.5429961 1.6150151 :EIG00081: 1.6231946 1.7366662 1.7366662 1.7552266 1.8074370 :EIG00086: 1.8136908 1.8136908 1.8222957 1.8752745 1.9959585 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200673 0.240844 2.00000000 :BAN00039: 39 0.215561 0.297548 2.00000000 :BAN00040: 40 0.234452 0.297548 2.00000000 :BAN00041: 41 0.267139 0.324558 2.00000000 :BAN00042: 42 0.298320 0.357514 2.00000000 :BAN00043: 43 0.304925 0.395192 2.00000000 :BAN00044: 44 0.304925 0.399516 2.00000000 :BAN00045: 45 0.357458 0.422495 1.93179684 :BAN00046: 46 0.358664 0.422495 1.90223078 :BAN00047: 47 0.379179 0.521348 0.08622886 :BAN00048: 48 0.379179 0.534149 0.07974352 :BAN00049: 49 0.464561 0.625537 0.00000000 :BAN00050: 50 0.464561 0.625537 0.00000000 :BAN00051: 51 0.662011 0.781348 0.00000000 :BAN00052: 52 0.678190 0.807569 0.00000000 :BAN00053: 53 0.712875 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.727909 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777233 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809380 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616560 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158050083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378795195 Ry :2S 001: 2S -59.303358586 Ry :2PP001: 2P* -51.005544744 Ry :2P 001: 2P -50.088124148 Ry :3S 001: 3S -5.971990486 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.497 0.000 0.000 -603.497 :1S 002: 1S -860.201266650 Ry :2S 002: 2S -108.334356742 Ry :2PP002: 2P* -96.690814995 Ry :2P 002: 2P -94.003543059 Ry :3S 002: 3S -13.091687641 Ry :3PP002: 3P* -9.180658644 Ry :3P 002: 3P -8.811619239 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.677 0.000 0.000 143.677 :1S 003: 1S -1169.979358343 Ry :2S 003: 2S -157.590165327 Ry :2PP003: 2P* -143.328402894 Ry :2P 003: 2P -138.300395328 Ry :3S 003: 3S -23.588860896 Ry :3PP003: 3P* -18.410082577 Ry :3P 003: 3P -17.639314426 Ry :3DD003: 3D* -8.552487678 Ry :3D 003: 3D -8.417991824 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733426419 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947083 0.000000 14883.122510 14889.069593 :RTO002: 2 38.928702 0.000000 34991.547714 35030.476416 :RTO003: 3 135.808086 0.000000 59854.015077 59989.823162 :RTO004: 4 23.399027 0.000000 439.210893 462.609920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866935 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177266 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379753 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000087 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0007565 for atom 1 spin 1) 0.0002214 :BIG check (qbig,qrms,qtot) 0.252D-03 0.270D-03 0.221D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000830 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002387 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.9999 Expected 0.0304 Next 0.0188 All 1.0016 :INFO : Bounds 0.550D-01 0.200D+00 0.533D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.183 RED 1.000 PRED 0.030 NEXT 0.019 :INFO : DMIXM and Projections 0.550D-01 0.188D-01 :DIRP : |BROYD|= 0.852D-04 |PRATT|= 0.738D-04 ANGLE= 75.6 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.556D-03 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379715 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.142 0.000 0.000 175.142 partial forces :FOR003: 3.ATOM 1.692 0.000 0.000 1.692 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.142 partial forces :FCA003: 3.ATOM 0.000 0.000 1.692 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.142000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.692000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.77119 *10**21 V / m**2 V20 TOT/SRF= 0.66787 -0.03308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38560 0.00000 0.00000 -0.38560 0.00000 0.00000 0.00000 -0.38560 0.00000 0.00000 -0.38560 0.00000 0.00000 0.00000 0.77119 0.00000 0.00000 0.77119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79490 *10**21 V / m**2 V20 TOT/SRF= -2.42046 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39745 0.00000 0.00000 1.39745 0.00000 0.00000 0.00000 1.39745 0.00000 0.00000 1.39745 0.00000 0.00000 0.00000 -2.79490 0.00000 0.00000 -2.79490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83815 *10**21 V / m**2 V20 TOT/SRF= -1.59188 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91907 0.00000 0.00000 0.91907 0.00000 0.00000 0.00000 0.91907 0.00000 0.00000 0.91907 0.00000 0.00000 0.00000 -1.83815 0.00000 0.00000 -1.83815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68075 *10**21 V / m**2 V20 TOT/SRF= 1.45557 0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68075 0.00000 0.00000 1.68075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.654 0.000 0.000 778.654 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.294 0.000 0.000 -142.294 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436622E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436622E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638239E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171082E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171082E-01 :DEN : DENSITY INTEGRALS = -11403.543657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21473 -0.45147 -0.76326 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835064 -3.4835064 -3.4787981 -3.4787981 -3.4732908 :EIG00006: -3.4722755 -2.0988287 -2.0987620 -2.0979091 -2.0978805 :EIG00011: -2.0977817 -2.0977817 -2.0977279 -2.0977279 -2.0965282 :EIG00016: -2.0965207 -2.0872546 -2.0826546 -1.3188066 -1.2844188 :EIG00021: -0.7669260 -0.7669260 -0.7626950 -0.7591843 -0.7591843 :EIG00026: -0.7488761 -0.4059508 -0.3169397 0.0156485 0.0182903 :EIG00031: 0.0182903 0.0391419 0.1086726 0.1086726 0.1356068 :EIG00036: 0.1763213 0.2073799 0.2073799 0.2526149 0.2775069 :EIG00041: 0.2775069 0.3558306 0.3926730 0.3951918 0.4223141 :EIG00046: 0.4223141 0.4390473 0.5192309 0.6255354 0.6255354 :EIG00051: 0.6770622 0.6781894 0.7128750 0.7233302 0.8581652 :EIG00056: 0.8863299 0.9141476 0.9264740 0.9314704 0.9534622 :EIG00061: 0.9534622 0.9553479 0.9752302 0.9752302 1.0668422 :EIG00066: 1.0668422 1.0899657 1.1744099 1.2648443 1.2648443 :EIG00071: 1.2708200 1.3248210 1.4001469 1.4472568 1.4522687 :EIG00076: 1.4522687 1.4640633 1.4640633 1.5429934 1.6150153 :EIG00081: 1.6231953 1.7366660 1.7366660 1.7552282 1.8074374 :EIG00086: 1.8136903 1.8136903 1.8222963 1.8752733 1.9959582 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240842 2.00000000 :BAN00039: 39 0.215559 0.297546 2.00000000 :BAN00040: 40 0.234449 0.297546 2.00000000 :BAN00041: 41 0.267137 0.324556 2.00000000 :BAN00042: 42 0.298318 0.357512 2.00000000 :BAN00043: 43 0.304923 0.395190 2.00000000 :BAN00044: 44 0.304923 0.399514 2.00000000 :BAN00045: 45 0.357456 0.422492 1.93179803 :BAN00046: 46 0.358662 0.422492 1.90223177 :BAN00047: 47 0.379177 0.521346 0.08622777 :BAN00048: 48 0.379177 0.534148 0.07974243 :BAN00049: 49 0.464559 0.625535 0.00000000 :BAN00050: 50 0.464559 0.625535 0.00000000 :BAN00051: 51 0.662012 0.781347 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712875 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.727489 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818538 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777400 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809431 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616611 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158128427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378803396 Ry :2S 001: 2S -59.303363212 Ry :2PP001: 2P* -51.005549813 Ry :2P 001: 2P -50.088129177 Ry :3S 001: 3S -5.971992704 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.495 0.000 0.000 -603.495 :1S 002: 1S -860.201276223 Ry :2S 002: 2S -108.334364896 Ry :2PP002: 2P* -96.690823419 Ry :2P 002: 2P -94.003551447 Ry :3S 002: 3S -13.091692301 Ry :3PP002: 3P* -9.180663293 Ry :3P 002: 3P -8.811623829 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.950 0.000 0.000 143.950 :1S 003: 1S -1169.979351928 Ry :2S 003: 2S -157.590159818 Ry :2PP003: 2P* -143.328397185 Ry :2P 003: 2P -138.300389652 Ry :3S 003: 3S -23.588857834 Ry :3PP003: 3P* -18.410079478 Ry :3P 003: 3P -17.639311378 Ry :3DD003: 3D* -8.552484491 Ry :3D 003: 3D -8.417988654 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733420983 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947086 0.000000 14883.122527 14889.069612 :RTO002: 2 38.928741 0.000000 34991.547660 35030.476401 :RTO003: 3 135.808069 0.000000 59854.015066 59989.823135 :RTO004: 4 23.399020 0.000000 439.210894 462.609914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177289 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379740 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379715 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0007559 for atom 1 spin 1) 0.0002204 :BIG check (qbig,qrms,qtot) 0.252D-03 0.270D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15045 DISTAN 0.0000817 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002387 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.9919 Expected 0.0188 Next 0.0182 All 0.9995 :INFO : Bounds 0.551D-01 0.200D+00 0.548D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.372 RED 0.992 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.551D-01 0.182D-01 :DIRP : |BROYD|= 0.221D-04 |PRATT|= 0.760D-04 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.344D-04 |PRATT|= 0.556D-03 ANGLE= 92.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176309 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379719 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.159 0.000 0.000 175.159 partial forces :FOR003: 3.ATOM 1.656 0.000 0.000 1.656 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.159 partial forces :FCA003: 3.ATOM 0.000 0.000 1.656 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.159000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.656000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.77129 *10**21 V / m**2 V20 TOT/SRF= 0.66795 -0.03308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38564 0.00000 0.00000 -0.38564 0.00000 0.00000 0.00000 -0.38564 0.00000 0.00000 -0.38564 0.00000 0.00000 0.00000 0.77129 0.00000 0.00000 0.77129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79491 *10**21 V / m**2 V20 TOT/SRF= -2.42047 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39746 0.00000 0.00000 1.39746 0.00000 0.00000 0.00000 1.39746 0.00000 0.00000 1.39746 0.00000 0.00000 0.00000 -2.79491 0.00000 0.00000 -2.79491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83802 *10**21 V / m**2 V20 TOT/SRF= -1.59177 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91901 0.00000 0.00000 0.91901 0.00000 0.00000 0.00000 0.91901 0.00000 0.00000 0.91901 0.00000 0.00000 0.00000 -1.83802 0.00000 0.00000 -1.83802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68076 *10**21 V / m**2 V20 TOT/SRF= 1.45558 0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84038 0.00000 0.00000 -0.84038 0.00000 0.00000 0.00000 -0.84038 0.00000 0.00000 -0.84038 0.00000 0.00000 0.00000 1.68076 0.00000 0.00000 1.68076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.657 0.000 0.000 778.657 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.350 0.000 0.000 -142.350 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436600E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436600E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638240E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638240E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :DEN : DENSITY INTEGRALS = -11403.543690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21473 -0.45147 -0.76326 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835064 -3.4835064 -3.4787980 -3.4787980 -3.4732907 :EIG00006: -3.4722755 -2.0988285 -2.0987619 -2.0979089 -2.0978804 :EIG00011: -2.0977818 -2.0977818 -2.0977279 -2.0977279 -2.0965283 :EIG00016: -2.0965207 -2.0872542 -2.0826543 -1.3188061 -1.2844184 :EIG00021: -0.7669256 -0.7669256 -0.7626948 -0.7591839 -0.7591839 :EIG00026: -0.7488759 -0.4059511 -0.3169398 0.0156488 0.0182907 :EIG00031: 0.0182907 0.0391424 0.1086730 0.1086730 0.1356065 :EIG00036: 0.1763210 0.2073799 0.2073799 0.2526147 0.2775068 :EIG00041: 0.2775068 0.3558307 0.3926730 0.3951917 0.4223140 :EIG00046: 0.4223140 0.4390473 0.5192307 0.6255355 0.6255355 :EIG00051: 0.6770623 0.6781894 0.7128752 0.7233300 0.8581653 :EIG00056: 0.8863301 0.9141476 0.9264742 0.9314703 0.9534621 :EIG00061: 0.9534621 0.9553480 0.9752303 0.9752303 1.0668423 :EIG00066: 1.0668423 1.0899659 1.1744099 1.2648442 1.2648442 :EIG00071: 1.2708198 1.3248208 1.4001469 1.4472568 1.4522686 :EIG00076: 1.4522686 1.4640634 1.4640634 1.5429929 1.6150155 :EIG00081: 1.6231953 1.7366660 1.7366660 1.7552284 1.8074375 :EIG00086: 1.8136902 1.8136902 1.8222966 1.8752732 1.9959580 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240842 2.00000000 :BAN00039: 39 0.215559 0.297545 2.00000000 :BAN00040: 40 0.234449 0.297545 2.00000000 :BAN00041: 41 0.267137 0.324556 2.00000000 :BAN00042: 42 0.298318 0.357512 2.00000000 :BAN00043: 43 0.304923 0.395190 2.00000000 :BAN00044: 44 0.304923 0.399514 2.00000000 :BAN00045: 45 0.357456 0.422492 1.93179807 :BAN00046: 46 0.358662 0.422492 1.90223186 :BAN00047: 47 0.379177 0.521346 0.08622754 :BAN00048: 48 0.379177 0.534148 0.07974253 :BAN00049: 49 0.464559 0.625535 0.00000000 :BAN00050: 50 0.464559 0.625535 0.00000000 :BAN00051: 51 0.662012 0.781347 0.00000000 :BAN00052: 52 0.678189 0.807569 0.00000000 :BAN00053: 53 0.712875 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.727502 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818538 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777459 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809443 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616616 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158119194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378804641 Ry :2S 001: 2S -59.303363522 Ry :2PP001: 2P* -51.005550233 Ry :2P 001: 2P -50.088129587 Ry :3S 001: 3S -5.971992653 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.495 0.000 0.000 -603.495 :1S 002: 1S -860.201276620 Ry :2S 002: 2S -108.334365158 Ry :2PP002: 2P* -96.690823708 Ry :2P 002: 2P -94.003551732 Ry :3S 002: 3S -13.091692248 Ry :3PP002: 3P* -9.180663244 Ry :3P 002: 3P -8.811623778 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.001 0.000 0.000 144.001 :1S 003: 1S -1169.979350820 Ry :2S 003: 2S -157.590158860 Ry :2PP003: 2P* -143.328396191 Ry :2P 003: 2P -138.300388664 Ry :3S 003: 3S -23.588857337 Ry :3PP003: 3P* -18.410078974 Ry :3P 003: 3P -17.639310882 Ry :3DD003: 3D* -8.552483967 Ry :3D 003: 3D -8.417988133 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733420635 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947087 0.000000 14883.122521 14889.069608 :RTO002: 2 38.928739 0.000000 34991.547610 35030.476350 :RTO003: 3 135.808067 0.000000 59854.015070 59989.823137 :RTO004: 4 23.399020 0.000000 439.210895 462.609915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177291 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379738 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176309 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379719 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000063 :DIS : CHARGE DISTANCE ( 0.0007581 for atom 1 spin 1) 0.0002209 :BIG check (qbig,qrms,qtot) 0.253D-03 0.271D-03 0.221D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15045 DISTAN 0.0000814 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002390 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.9988 Expected 0.0182 Next 0.0162 All 1.0011 :INFO : Bounds 0.550D-01 0.200D+00 0.618D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.590 RED 0.999 PRED 0.018 NEXT 0.016 :INFO : DMIXM and Projections 0.550D-01 0.162D-01 :DIRP : |BROYD|= 0.392D-04 |PRATT|= 0.794D-04 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.528D-04 |PRATT|= 0.557D-03 ANGLE= 100.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176327 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379724 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.162 0.000 0.000 175.162 partial forces :FOR003: 3.ATOM 1.651 0.000 0.000 1.651 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.162 partial forces :FCA003: 3.ATOM 0.000 0.000 1.651 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.162000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.651000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.77164 *10**21 V / m**2 V20 TOT/SRF= 0.66826 -0.03308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38582 0.00000 0.00000 -0.38582 0.00000 0.00000 0.00000 -0.38582 0.00000 0.00000 -0.38582 0.00000 0.00000 0.00000 0.77164 0.00000 0.00000 0.77164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79535 *10**21 V / m**2 V20 TOT/SRF= -2.42084 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39768 0.00000 0.00000 1.39768 0.00000 0.00000 0.00000 1.39768 0.00000 0.00000 1.39768 0.00000 0.00000 0.00000 -2.79535 0.00000 0.00000 -2.79535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83788 *10**21 V / m**2 V20 TOT/SRF= -1.59165 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91894 0.00000 0.00000 0.91894 0.00000 0.00000 0.00000 0.91894 0.00000 0.00000 0.91894 0.00000 0.00000 0.00000 -1.83788 0.00000 0.00000 -1.83788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68078 *10**21 V / m**2 V20 TOT/SRF= 1.45560 0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 1.68078 0.00000 0.00000 1.68078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.644 0.000 0.000 778.644 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.346 0.000 0.000 -142.346 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436527E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638243E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638243E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :DEN : DENSITY INTEGRALS = -11403.543862 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21473 -0.45147 -0.76326 v5,v5c,v5x -0.36603 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835052 -3.4835052 -3.4787968 -3.4787968 -3.4732902 :EIG00006: -3.4722750 -2.0988256 -2.0987589 -2.0979059 -2.0978774 :EIG00011: -2.0977789 -2.0977789 -2.0977250 -2.0977250 -2.0965254 :EIG00016: -2.0965179 -2.0872546 -2.0826547 -1.3188076 -1.2844199 :EIG00021: -0.7669260 -0.7669260 -0.7626952 -0.7591843 -0.7591843 :EIG00026: -0.7488763 -0.4059502 -0.3169389 0.0156477 0.0182894 :EIG00031: 0.0182894 0.0391410 0.1086716 0.1086716 0.1356069 :EIG00036: 0.1763217 0.2073808 0.2073808 0.2526158 0.2775077 :EIG00041: 0.2775077 0.3558314 0.3926736 0.3951929 0.4223148 :EIG00046: 0.4223148 0.4390486 0.5192309 0.6255363 0.6255363 :EIG00051: 0.6770625 0.6781895 0.7128754 0.7233306 0.8581651 :EIG00056: 0.8863298 0.9141475 0.9264740 0.9314707 0.9534622 :EIG00061: 0.9534622 0.9553476 0.9752303 0.9752303 1.0668422 :EIG00066: 1.0668422 1.0899660 1.1744097 1.2648442 1.2648442 :EIG00071: 1.2708202 1.3248203 1.4001475 1.4472575 1.4522689 :EIG00076: 1.4522689 1.4640632 1.4640632 1.5429931 1.6150158 :EIG00081: 1.6231952 1.7366660 1.7366660 1.7552281 1.8074375 :EIG00086: 1.8136904 1.8136904 1.8222966 1.8752734 1.9959576 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200671 0.240843 2.00000000 :BAN00039: 39 0.215560 0.297546 2.00000000 :BAN00040: 40 0.234450 0.297546 2.00000000 :BAN00041: 41 0.267138 0.324557 2.00000000 :BAN00042: 42 0.298319 0.357512 2.00000000 :BAN00043: 43 0.304924 0.395191 2.00000000 :BAN00044: 44 0.304924 0.399515 2.00000000 :BAN00045: 45 0.357456 0.422493 1.93179812 :BAN00046: 46 0.358662 0.422493 1.90223187 :BAN00047: 47 0.379178 0.521347 0.08622748 :BAN00048: 48 0.379178 0.534148 0.07974253 :BAN00049: 49 0.464560 0.625536 0.00000000 :BAN00050: 50 0.464560 0.625536 0.00000000 :BAN00051: 51 0.662012 0.781347 0.00000000 :BAN00052: 52 0.678190 0.807569 0.00000000 :BAN00053: 53 0.712875 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.727295 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818537 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777526 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809452 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616603 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158054971 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378805091 Ry :2S 001: 2S -59.303363030 Ry :2PP001: 2P* -51.005549852 Ry :2P 001: 2P -50.088129197 Ry :3S 001: 3S -5.971991671 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.483 0.000 0.000 -603.483 :1S 002: 1S -860.201271752 Ry :2S 002: 2S -108.334360756 Ry :2PP002: 2P* -96.690819217 Ry :2P 002: 2P -94.003547253 Ry :3S 002: 3S -13.091689183 Ry :3PP002: 3P* -9.180660203 Ry :3P 002: 3P -8.811620768 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.005 0.000 0.000 144.005 :1S 003: 1S -1169.979351410 Ry :2S 003: 2S -157.590159385 Ry :2PP003: 2P* -143.328396721 Ry :2P 003: 2P -138.300389193 Ry :3S 003: 3S -23.588857889 Ry :3PP003: 3P* -18.410079523 Ry :3P 003: 3P -17.639311431 Ry :3DD003: 3D* -8.552484506 Ry :3D 003: 3D -8.417988672 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423062 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947086 0.000000 14883.122491 14889.069577 :RTO002: 2 38.928711 0.000000 34991.547436 35030.476147 :RTO003: 3 135.808072 0.000000 59854.015101 59989.823172 :RTO004: 4 23.399024 0.000000 439.210896 462.609921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177278 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176327 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379724 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000046 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0007613 for atom 1 spin 1) 0.0002218 :BIG check (qbig,qrms,qtot) 0.254D-03 0.272D-03 0.222D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15044 DISTAN 0.0000811 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002398 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 1.0004 Expected 0.0162 Next 0.0162 All 1.0035 :INFO : Bounds 0.548D-01 0.200D+00 0.619D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.847 RED 1.000 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.548D-01 0.162D-01 :DIRP : |BROYD|= 0.882D-05 |PRATT|= 0.833D-04 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.167D-04 |PRATT|= 0.557D-03 ANGLE= 107.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379724 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.161 0.000 0.000 175.161 partial forces :FOR003: 3.ATOM 1.659 0.000 0.000 1.659 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.161 partial forces :FCA003: 3.ATOM 0.000 0.000 1.659 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.659000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.77179 *10**21 V / m**2 V20 TOT/SRF= 0.66839 -0.03308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38589 0.00000 0.00000 -0.38589 0.00000 0.00000 0.00000 -0.38589 0.00000 0.00000 -0.38589 0.00000 0.00000 0.00000 0.77179 0.00000 0.00000 0.77179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79555 *10**21 V / m**2 V20 TOT/SRF= -2.42101 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39777 0.00000 0.00000 1.39777 0.00000 0.00000 0.00000 1.39777 0.00000 0.00000 1.39777 0.00000 0.00000 0.00000 -2.79555 0.00000 0.00000 -2.79555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83789 *10**21 V / m**2 V20 TOT/SRF= -1.59166 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91895 0.00000 0.00000 0.91895 0.00000 0.00000 0.00000 0.91895 0.00000 0.00000 0.91895 0.00000 0.00000 0.00000 -1.83789 0.00000 0.00000 -1.83789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68078 *10**21 V / m**2 V20 TOT/SRF= 1.45560 0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 1.68078 0.00000 0.00000 1.68078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.639 0.000 0.000 778.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.339 0.000 0.000 -142.339 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436508E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436508E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638245E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638245E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :DEN : DENSITY INTEGRALS = -11403.543872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21473 -0.45147 -0.76326 v5,v5c,v5x -0.36603 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835050 -3.4835050 -3.4787967 -3.4787967 -3.4732905 :EIG00006: -3.4722753 -2.0988252 -2.0987586 -2.0979056 -2.0978771 :EIG00011: -2.0977785 -2.0977785 -2.0977247 -2.0977247 -2.0965250 :EIG00016: -2.0965175 -2.0872547 -2.0826547 -1.3188078 -1.2844201 :EIG00021: -0.7669261 -0.7669261 -0.7626953 -0.7591844 -0.7591844 :EIG00026: -0.7488764 -0.4059501 -0.3169388 0.0156475 0.0182892 :EIG00031: 0.0182892 0.0391408 0.1086714 0.1086714 0.1356070 :EIG00036: 0.1763218 0.2073808 0.2073808 0.2526160 0.2775077 :EIG00041: 0.2775077 0.3558312 0.3926735 0.3951932 0.4223148 :EIG00046: 0.4223148 0.4390488 0.5192309 0.6255363 0.6255363 :EIG00051: 0.6770624 0.6781895 0.7128753 0.7233308 0.8581650 :EIG00056: 0.8863297 0.9141475 0.9264739 0.9314707 0.9534622 :EIG00061: 0.9534622 0.9553475 0.9752303 0.9752303 1.0668422 :EIG00066: 1.0668422 1.0899660 1.1744097 1.2648442 1.2648442 :EIG00071: 1.2708203 1.3248203 1.4001476 1.4472575 1.4522689 :EIG00076: 1.4522689 1.4640632 1.4640632 1.5429931 1.6150158 :EIG00081: 1.6231952 1.7366660 1.7366660 1.7552281 1.8074375 :EIG00086: 1.8136905 1.8136905 1.8222966 1.8752733 1.9959576 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200672 0.240843 2.00000000 :BAN00039: 39 0.215560 0.297546 2.00000000 :BAN00040: 40 0.234450 0.297546 2.00000000 :BAN00041: 41 0.267138 0.324557 2.00000000 :BAN00042: 42 0.298319 0.357512 2.00000000 :BAN00043: 43 0.304924 0.395191 2.00000000 :BAN00044: 44 0.304924 0.399515 2.00000000 :BAN00045: 45 0.357456 0.422493 1.93179830 :BAN00046: 46 0.358662 0.422493 1.90223198 :BAN00047: 47 0.379178 0.521347 0.08622745 :BAN00048: 48 0.379178 0.534148 0.07974226 :BAN00049: 49 0.464560 0.625536 0.00000000 :BAN00050: 50 0.464560 0.625536 0.00000000 :BAN00051: 51 0.662012 0.781347 0.00000000 :BAN00052: 52 0.678190 0.807569 0.00000000 :BAN00053: 53 0.712875 0.835220 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3045 1.2679 1.1715 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1146 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.727138 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0156 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.777518 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809455 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616603 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999989 :SUM : SUM OF EIGENVALUES = -100.158051650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378805307 Ry :2S 001: 2S -59.303363201 Ry :2PP001: 2P* -51.005550030 Ry :2P 001: 2P -50.088129374 Ry :3S 001: 3S -5.971991694 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.479 0.000 0.000 -603.479 :1S 002: 1S -860.201271045 Ry :2S 002: 2S -108.334360133 Ry :2PP002: 2P* -96.690818578 Ry :2P 002: 2P -94.003546616 Ry :3S 002: 3S -13.091688800 Ry :3PP002: 3P* -9.180659824 Ry :3P 002: 3P -8.811620394 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.000 0.000 0.000 144.000 :1S 003: 1S -1169.979351643 Ry :2S 003: 2S -157.590159583 Ry :2PP003: 2P* -143.328396925 Ry :2P 003: 2P -138.300389396 Ry :3S 003: 3S -23.588858023 Ry :3PP003: 3P* -18.410079658 Ry :3P 003: 3P -17.639311564 Ry :3DD003: 3D* -8.552484641 Ry :3D 003: 3D -8.417988807 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423313 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947085 0.000000 14883.122485 14889.069570 :RTO002: 2 38.928708 0.000000 34991.547408 35030.476115 :RTO003: 3 135.808072 0.000000 59854.015106 59989.823178 :RTO004: 4 23.399025 0.000000 439.210896 462.609921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866945 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177274 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379724 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001131 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0007616 for atom 1 spin 1) 0.0002219 :BIG check (qbig,qrms,qtot) 0.254D-03 0.272D-03 0.222D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15044 DISTAN 0.0000812 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002402 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 1.0008 Expected 0.0162 Next 0.4950 All 1.0013 :INFO : Bounds 0.547D-01 0.200D+00 0.202D+00 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 5.609 RED 1.001 PRED 0.016 NEXT 0.495 :INFO : DMIXM and Projections 0.547D-01 0.495D+00 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.963D-04 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.370D-02 |PRATT|= 0.559D-03 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176442 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379591 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731415 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.160 0.000 0.000 175.160 partial forces :FOR003: 3.ATOM 1.661 0.000 0.000 1.661 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.160 partial forces :FCA003: 3.ATOM 0.000 0.000 1.661 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.160000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.661000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.73825 *10**21 V / m**2 V20 TOT/SRF= 0.63935 -0.03319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36913 0.00000 0.00000 -0.36913 0.00000 0.00000 0.00000 -0.36913 0.00000 0.00000 -0.36913 0.00000 0.00000 0.00000 0.73825 0.00000 0.00000 0.73825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77036 *10**21 V / m**2 V20 TOT/SRF= -2.39920 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38518 0.00000 0.00000 1.38518 0.00000 0.00000 0.00000 1.38518 0.00000 0.00000 1.38518 0.00000 0.00000 0.00000 -2.77036 0.00000 0.00000 -2.77036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83461 *10**21 V / m**2 V20 TOT/SRF= -1.58882 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91731 0.00000 0.00000 0.91731 0.00000 0.00000 0.00000 0.91731 0.00000 0.00000 0.91731 0.00000 0.00000 0.00000 -1.83461 0.00000 0.00000 -1.83461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68036 *10**21 V / m**2 V20 TOT/SRF= 1.45524 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84018 0.00000 0.00000 -0.84018 0.00000 0.00000 0.00000 -0.84018 0.00000 0.00000 -0.84018 0.00000 0.00000 0.00000 1.68036 0.00000 0.00000 1.68036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.426 0.000 0.000 780.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.529 0.000 0.000 -141.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437427E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437427E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637684E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171021E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171021E-01 :DEN : DENSITY INTEGRALS = -11403.539383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45158 -0.76328 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836517 -3.4836517 -3.4789437 -3.4789437 -3.4733175 :EIG00006: -3.4723022 -2.0988438 -2.0987772 -2.0979245 -2.0978959 :EIG00011: -2.0977993 -2.0977993 -2.0977454 -2.0977454 -2.0965465 :EIG00016: -2.0965390 -2.0872322 -2.0826322 -1.3187823 -1.2843942 :EIG00021: -0.7669007 -0.7669007 -0.7626779 -0.7591588 -0.7591588 :EIG00026: -0.7488592 -0.4059778 -0.3169533 0.0156678 0.0183130 :EIG00031: 0.0183130 0.0391682 0.1086957 0.1086957 0.1355851 :EIG00036: 0.1762462 0.2073303 0.2073303 0.2524820 0.2774647 :EIG00041: 0.2774647 0.3557900 0.3926459 0.3950384 0.4222545 :EIG00046: 0.4222545 0.4388962 0.5192198 0.6255106 0.6255106 :EIG00051: 0.6770670 0.6781891 0.7128901 0.7232656 0.8581782 :EIG00056: 0.8863553 0.9141634 0.9265006 0.9314503 0.9534520 :EIG00061: 0.9534520 0.9553574 0.9752363 0.9752363 1.0668501 :EIG00066: 1.0668501 1.0899732 1.1744009 1.2648455 1.2648455 :EIG00071: 1.2708113 1.3248438 1.4001146 1.4472455 1.4522450 :EIG00076: 1.4522450 1.4640704 1.4640704 1.5429718 1.6150063 :EIG00081: 1.6231912 1.7366664 1.7366664 1.7552196 1.8074435 :EIG00086: 1.8136859 1.8136859 1.8223055 1.8752797 1.9959695 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200615 0.240804 2.00000000 :BAN00039: 39 0.215508 0.297499 2.00000000 :BAN00040: 40 0.234397 0.297499 2.00000000 :BAN00041: 41 0.267085 0.324446 2.00000000 :BAN00042: 42 0.298238 0.357469 2.00000000 :BAN00043: 43 0.304895 0.395036 2.00000000 :BAN00044: 44 0.304895 0.399489 2.00000000 :BAN00045: 45 0.357398 0.422433 1.93180826 :BAN00046: 46 0.358604 0.422433 1.90223258 :BAN00047: 47 0.379103 0.521308 0.08621305 :BAN00048: 48 0.379103 0.534114 0.07975087 :BAN00049: 49 0.464458 0.625511 0.00000000 :BAN00050: 50 0.464458 0.625511 0.00000000 :BAN00051: 51 0.662031 0.781341 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712890 0.835205 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3044 1.2685 1.1717 2.4448 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.762943 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0156 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.773703 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808239 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496658 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616650 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160601350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6388774375 = 26.238591549 sum_i Sigma_oo(i)*n(i)/2= 82.3248570468 *n/2= 82.3645314681 :EORB -0.694658390746 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378892833 Ry :2S 001: 2S -59.303469802 Ry :2PP001: 2P* -51.005654646 Ry :2P 001: 2P -50.088234170 Ry :3S 001: 3S -5.972099930 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.816 0.000 0.000 -604.816 :1S 002: 1S -860.201296486 Ry :2S 002: 2S -108.334385518 Ry :2PP002: 2P* -96.690843993 Ry :2P 002: 2P -94.003572027 Ry :3S 002: 3S -13.091710543 Ry :3PP002: 3P* -9.180681241 Ry :3P 002: 3P -8.811641628 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.190 0.000 0.000 143.190 :1S 003: 1S -1169.979334921 Ry :2S 003: 2S -157.590142359 Ry :2PP003: 2P* -143.328379939 Ry :2P 003: 2P -138.300372370 Ry :3S 003: 3S -23.588836683 Ry :3PP003: 3P* -18.410058398 Ry :3P 003: 3P -17.639290232 Ry :3DD003: 3D* -8.552463638 Ry :3D 003: 3D -8.417967777 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733389513 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947512 0.000000 14883.122790 14889.070302 :RTO002: 2 38.928839 0.000000 34991.549120 35030.477959 :RTO003: 3 135.807752 0.000000 59854.015089 59989.822840 :RTO004: 4 23.398973 0.000000 439.210885 462.609858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175454 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379315 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176442 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379591 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003633 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000228 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0003633 for atom 1 spin 1) 0.0001282 :BIG check (qbig,qrms,qtot) 0.121D-03 0.135D-03 0.128D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15045 DISTAN 0.0001035 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001035 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 0.9521 Expected 0.4950 Next 0.9570 All 0.4705 :INFO : Bounds 0.109D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 5.099 RED 0.952 PRED 0.495 NEXT 0.957 :INFO : DMIXM and Projections 0.104D+00 0.957D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.213D-03 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.686D-03 |PRATT|= 0.501D-03 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176324 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379532 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731556 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.610 0.000 0.000 175.610 partial forces :FOR003: 3.ATOM 1.661 0.000 0.000 1.661 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.610 partial forces :FCA003: 3.ATOM 0.000 0.000 1.661 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.610000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.661000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.73024 *10**21 V / m**2 V20 TOT/SRF= 0.63241 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36512 0.00000 0.00000 -0.36512 0.00000 0.00000 0.00000 -0.36512 0.00000 0.00000 -0.36512 0.00000 0.00000 0.00000 0.73024 0.00000 0.00000 0.73024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.76989 *10**21 V / m**2 V20 TOT/SRF= -2.39880 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38495 0.00000 0.00000 1.38495 0.00000 0.00000 0.00000 1.38495 0.00000 0.00000 1.38495 0.00000 0.00000 0.00000 -2.76989 0.00000 0.00000 -2.76989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83418 *10**21 V / m**2 V20 TOT/SRF= -1.58844 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91709 0.00000 0.00000 0.91709 0.00000 0.00000 0.00000 0.91709 0.00000 0.00000 0.91709 0.00000 0.00000 0.00000 -1.83418 0.00000 0.00000 -1.83418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68030 *10**21 V / m**2 V20 TOT/SRF= 1.45518 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68030 0.00000 0.00000 1.68030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.338 0.000 0.000 780.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.317 0.000 0.000 -141.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437299E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437299E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637684E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171018E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171018E-01 :DEN : DENSITY INTEGRALS = -11403.538458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45158 -0.76328 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59168 v5,v5c,v5x 0.19303 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836595 -3.4836595 -3.4789515 -3.4789515 -3.4732937 :EIG00006: -3.4722784 -2.0988423 -2.0987756 -2.0979231 -2.0978945 :EIG00011: -2.0977980 -2.0977980 -2.0977441 -2.0977441 -2.0965453 :EIG00016: -2.0965378 -2.0872417 -2.0826417 -1.3187960 -1.2844081 :EIG00021: -0.7669100 -0.7669100 -0.7626863 -0.7591680 -0.7591680 :EIG00026: -0.7488676 -0.4059702 -0.3169478 0.0156563 0.0182995 :EIG00031: 0.0182995 0.0391553 0.1086821 0.1086821 0.1355914 :EIG00036: 0.1762451 0.2073409 0.2073409 0.2524781 0.2774742 :EIG00041: 0.2774742 0.3558065 0.3926576 0.3950296 0.4222647 :EIG00046: 0.4222647 0.4388874 0.5192191 0.6255168 0.6255168 :EIG00051: 0.6770687 0.6781905 0.7128915 0.7232656 0.8581747 :EIG00056: 0.8863474 0.9141592 0.9264940 0.9314556 0.9534516 :EIG00061: 0.9534516 0.9553529 0.9752339 0.9752339 1.0668474 :EIG00066: 1.0668474 1.0899765 1.1743974 1.2648432 1.2648432 :EIG00071: 1.2708126 1.3248407 1.4001176 1.4472522 1.4522488 :EIG00076: 1.4522488 1.4640673 1.4640673 1.5429804 1.6150065 :EIG00081: 1.6231901 1.7366675 1.7366675 1.7552127 1.8074421 :EIG00086: 1.8136857 1.8136857 1.8223042 1.8752868 1.9959676 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200619 0.240809 2.00000000 :BAN00039: 39 0.215517 0.297507 2.00000000 :BAN00040: 40 0.234401 0.297507 2.00000000 :BAN00041: 41 0.267092 0.324448 2.00000000 :BAN00042: 42 0.298246 0.357486 2.00000000 :BAN00043: 43 0.304900 0.395028 2.00000000 :BAN00044: 44 0.304900 0.399500 2.00000000 :BAN00045: 45 0.357410 0.422443 1.93179133 :BAN00046: 46 0.358614 0.422443 1.90221753 :BAN00047: 47 0.379115 0.521311 0.08621921 :BAN00048: 48 0.379115 0.534113 0.07977192 :BAN00049: 49 0.464460 0.625517 0.00000000 :BAN00050: 50 0.464460 0.625517 0.00000000 :BAN00051: 51 0.662030 0.781343 0.00000000 :BAN00052: 52 0.678191 0.807572 0.00000000 :BAN00053: 53 0.712892 0.835205 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1903 0.0269 2.1227 4.3116 0.0000 1.3038 1.2677 1.1711 2.4477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3707 0.2145 6.1161 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.712547 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818118 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5994 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.760219 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538058 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812503 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496644 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616167 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160480567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378897811 Ry :2S 001: 2S -59.303477262 Ry :2PP001: 2P* -51.005662020 Ry :2P 001: 2P -50.088241547 Ry :3S 001: 3S -5.972098019 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.826 0.000 0.000 -604.826 :1S 002: 1S -860.201295915 Ry :2S 002: 2S -108.334384300 Ry :2PP002: 2P* -96.690842830 Ry :2P 002: 2P -94.003570856 Ry :3S 002: 3S -13.091709535 Ry :3PP002: 3P* -9.180680196 Ry :3P 002: 3P -8.811640574 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.024 0.000 0.000 143.024 :1S 003: 1S -1169.979347239 Ry :2S 003: 2S -157.590154391 Ry :2PP003: 2P* -143.328392034 Ry :2P 003: 2P -138.300384455 Ry :3S 003: 3S -23.588847793 Ry :3PP003: 3P* -18.410069518 Ry :3P 003: 3P -17.639301328 Ry :3DD003: 3D* -8.552474774 Ry :3D 003: 3D -8.417978905 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733404226 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947839 0.000000 14883.123014 14889.070852 :RTO002: 2 38.932945 0.000000 34991.549264 35030.482210 :RTO003: 3 135.807815 0.000000 59854.015105 59989.822920 :RTO004: 4 23.398964 0.000000 439.210886 462.609850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173094 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378956 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966442 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176324 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379532 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000456 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0006568 for atom 1 spin 1) 0.0002680 :BIG check (qbig,qrms,qtot) 0.219D-03 0.263D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15047 DISTAN 0.0001576 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002609 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 2.0815 Expected 0.9570 Next 0.3783 All 2.3784 :INFO : Bounds 0.522D-01 0.200D+00 0.264D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.936 RED 2.081 PRED 0.957 NEXT 0.378 :INFO : DMIXM and Projections 0.522D-01 0.378D+00 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.157D-03 ANGLE= 146.9 DEGREES :DIRB : |BROYD|= 0.503D-03 |PRATT|= 0.593D-03 ANGLE= 124.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176441 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379549 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.512 0.000 0.000 175.512 partial forces :FOR003: 3.ATOM 1.707 0.000 0.000 1.707 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.512 partial forces :FCA003: 3.ATOM 0.000 0.000 1.707 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.512000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.707000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.72993 *10**21 V / m**2 V20 TOT/SRF= 0.63214 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36497 0.00000 0.00000 -0.36497 0.00000 0.00000 0.00000 -0.36497 0.00000 0.00000 -0.36497 0.00000 0.00000 0.00000 0.72993 0.00000 0.00000 0.72993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76561 *10**21 V / m**2 V20 TOT/SRF= -2.39509 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38280 0.00000 0.00000 1.38280 0.00000 0.00000 0.00000 1.38280 0.00000 0.00000 1.38280 0.00000 0.00000 0.00000 -2.76561 0.00000 0.00000 -2.76561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83365 *10**21 V / m**2 V20 TOT/SRF= -1.58799 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91683 0.00000 0.00000 0.91683 0.00000 0.00000 0.00000 0.91683 0.00000 0.00000 0.91683 0.00000 0.00000 0.00000 -1.83365 0.00000 0.00000 -1.83365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68027 *10**21 V / m**2 V20 TOT/SRF= 1.45516 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 1.68027 0.00000 0.00000 1.68027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.773 0.000 0.000 780.773 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.367 0.000 0.000 -141.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033891E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033891E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637571E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637571E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171009E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171009E-01 :DEN : DENSITY INTEGRALS = -11403.537947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45160 -0.76328 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59168 v5,v5c,v5x 0.19303 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836885 -3.4836885 -3.4789806 -3.4789806 -3.4733238 :EIG00006: -3.4723085 -2.0988470 -2.0987803 -2.0979277 -2.0978992 :EIG00011: -2.0978029 -2.0978029 -2.0977491 -2.0977491 -2.0965504 :EIG00016: -2.0965429 -2.0872298 -2.0826298 -1.3187801 -1.2843919 :EIG00021: -0.7668976 -0.7668976 -0.7626763 -0.7591556 -0.7591556 :EIG00026: -0.7488577 -0.4059818 -0.3169550 0.0156694 0.0183149 :EIG00031: 0.0183149 0.0391710 0.1086978 0.1086978 0.1355810 :EIG00036: 0.1762289 0.2073199 0.2073199 0.2524504 0.2774566 :EIG00041: 0.2774566 0.3557813 0.3926397 0.3950006 0.4222414 :EIG00046: 0.4222414 0.4388588 0.5192168 0.6255048 0.6255048 :EIG00051: 0.6770675 0.6781893 0.7128934 0.7232504 0.8581799 :EIG00056: 0.8863588 0.9141656 0.9265047 0.9314465 0.9534496 :EIG00061: 0.9534496 0.9553581 0.9752369 0.9752369 1.0668510 :EIG00066: 1.0668510 1.0899751 1.1743979 1.2648451 1.2648451 :EIG00071: 1.2708094 1.3248478 1.4001078 1.4472447 1.4522403 :EIG00076: 1.4522403 1.4640710 1.4640710 1.5429686 1.6150040 :EIG00081: 1.6231901 1.7366666 1.7366666 1.7552159 1.8074441 :EIG00086: 1.8136847 1.8136847 1.8223068 1.8752821 1.9959711 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200604 0.240796 2.00000000 :BAN00039: 39 0.215497 0.297490 2.00000000 :BAN00040: 40 0.234385 0.297490 2.00000000 :BAN00041: 41 0.267074 0.324420 2.00000000 :BAN00042: 42 0.298220 0.357460 2.00000000 :BAN00043: 43 0.304888 0.394999 2.00000000 :BAN00044: 44 0.304888 0.399483 2.00000000 :BAN00045: 45 0.357385 0.422420 1.93180818 :BAN00046: 46 0.358591 0.422420 1.90222894 :BAN00047: 47 0.379086 0.521298 0.08620956 :BAN00048: 48 0.379086 0.534105 0.07975332 :BAN00049: 49 0.464434 0.625505 0.00000000 :BAN00050: 50 0.464434 0.625505 0.00000000 :BAN00051: 51 0.662034 0.781339 0.00000000 :BAN00052: 52 0.678189 0.807571 0.00000000 :BAN00053: 53 0.712893 0.835201 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1905 0.0269 2.1227 4.3116 0.0000 1.3038 1.2678 1.1711 2.4478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2145 6.1163 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.711750 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818070 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5994 0.2169 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.759297 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538042 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812240 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616278 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161024940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378922144 Ry :2S 001: 2S -59.303502673 Ry :2PP001: 2P* -51.005687257 Ry :2P 001: 2P -50.088266802 Ry :3S 001: 3S -5.972127304 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.094 0.000 0.000 -605.094 :1S 002: 1S -860.201301647 Ry :2S 002: 2S -108.334390346 Ry :2PP002: 2P* -96.690848866 Ry :2P 002: 2P -94.003576894 Ry :3S 002: 3S -13.091714471 Ry :3PP002: 3P* -9.180685098 Ry :3P 002: 3P -8.811645445 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.036 0.000 0.000 143.036 :1S 003: 1S -1169.979333681 Ry :2S 003: 2S -157.590141095 Ry :2PP003: 2P* -143.328378702 Ry :2P 003: 2P -138.300371129 Ry :3S 003: 3S -23.588834803 Ry :3PP003: 3P* -18.410056529 Ry :3P 003: 3P -17.639288351 Ry :3DD003: 3D* -8.552461804 Ry :3D 003: 3D -8.417965939 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733385951 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947985 0.000000 14883.122966 14889.070951 :RTO002: 2 38.932959 0.000000 34991.549448 35030.482406 :RTO003: 3 135.807664 0.000000 59854.015097 59989.822761 :RTO004: 4 23.398927 0.000000 439.210884 462.609810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172612 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378799 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176441 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379549 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004049 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000586 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000324 :DIS : CHARGE DISTANCE ( 0.0008000 for atom 1 spin 1) 0.0003240 :BIG check (qbig,qrms,qtot) 0.267D-03 0.318D-03 0.324D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15045 DISTAN 0.0001726 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002877 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 1.0992 Expected 0.3783 Next 0.3191 All 1.1024 :INFO : Bounds 0.474D-01 0.200D+00 0.313D+00 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.788 RED 1.099 PRED 0.378 NEXT 0.319 :INFO : DMIXM and Projections 0.474D-01 0.319D+00 :DIRP : |BROYD|= 0.407D-03 |PRATT|= 0.151D-03 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.591D-03 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379451 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.679 0.000 0.000 175.679 partial forces :FOR003: 3.ATOM 1.669 0.000 0.000 1.669 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.679 partial forces :FCA003: 3.ATOM 0.000 0.000 1.669 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.679000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.669000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.71672 *10**21 V / m**2 V20 TOT/SRF= 0.62069 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35836 0.00000 0.00000 -0.35836 0.00000 0.00000 0.00000 -0.35836 0.00000 0.00000 -0.35836 0.00000 0.00000 0.00000 0.71672 0.00000 0.00000 0.71672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.76998 *10**21 V / m**2 V20 TOT/SRF= -2.39887 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38499 0.00000 0.00000 1.38499 0.00000 0.00000 0.00000 1.38499 0.00000 0.00000 1.38499 0.00000 0.00000 0.00000 -2.76998 0.00000 0.00000 -2.76998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83371 *10**21 V / m**2 V20 TOT/SRF= -1.58804 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91685 0.00000 0.00000 0.91685 0.00000 0.00000 0.00000 0.91685 0.00000 0.00000 0.91685 0.00000 0.00000 0.00000 -1.83371 0.00000 0.00000 -1.83371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68018 *10**21 V / m**2 V20 TOT/SRF= 1.45508 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68018 0.00000 0.00000 1.68018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.152 0.000 0.000 780.152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.098 0.000 0.000 -141.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436995E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637710E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171017E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171017E-01 :DEN : DENSITY INTEGRALS = -11403.537472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45158 -0.76327 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59168 v5,v5c,v5x 0.19303 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836627 -3.4836627 -3.4789548 -3.4789548 -3.4732410 :EIG00006: -3.4722257 -2.0988412 -2.0987745 -2.0979221 -2.0978936 :EIG00011: -2.0977973 -2.0977973 -2.0977435 -2.0977435 -2.0965448 :EIG00016: -2.0965372 -2.0872573 -2.0826572 -1.3188176 -1.2844300 :EIG00021: -0.7669254 -0.7669254 -0.7626999 -0.7591834 -0.7591834 :EIG00026: -0.7488813 -0.4059583 -0.3169397 0.0156380 0.0182783 :EIG00031: 0.0182783 0.0391347 0.1086608 0.1086608 0.1356031 :EIG00036: 0.1762460 0.2073639 0.2073639 0.2524778 0.2774930 :EIG00041: 0.2774930 0.3558430 0.3926838 0.3950229 0.4222885 :EIG00046: 0.4222885 0.4388810 0.5192181 0.6255306 0.6255306 :EIG00051: 0.6770730 0.6781925 0.7128940 0.7232684 0.8581690 :EIG00056: 0.8863339 0.9141520 0.9264823 0.9314665 0.9534508 :EIG00061: 0.9534508 0.9553459 0.9752300 0.9752300 1.0668428 :EIG00066: 1.0668428 1.0899830 1.1743922 1.2648392 1.2648392 :EIG00071: 1.2708147 1.3248345 1.4001239 1.4472633 1.4522567 :EIG00076: 1.4522567 1.4640624 1.4640624 1.5429949 1.6150077 :EIG00081: 1.6231888 1.7366693 1.7366693 1.7552027 1.8074395 :EIG00086: 1.8136852 1.8136852 1.8223027 1.8752991 1.9959636 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200627 0.240818 2.00000000 :BAN00039: 39 0.215537 0.297523 2.00000000 :BAN00040: 40 0.234410 0.297523 2.00000000 :BAN00041: 41 0.267107 0.324458 2.00000000 :BAN00042: 42 0.298266 0.357522 2.00000000 :BAN00043: 43 0.304912 0.395021 2.00000000 :BAN00044: 44 0.304912 0.399524 2.00000000 :BAN00045: 45 0.357437 0.422467 1.93175848 :BAN00046: 46 0.358638 0.422467 1.90219170 :BAN00047: 47 0.379145 0.521321 0.08623538 :BAN00048: 48 0.379145 0.534114 0.07981444 :BAN00049: 49 0.464470 0.625531 0.00000000 :BAN00050: 50 0.464470 0.625531 0.00000000 :BAN00051: 51 0.662029 0.781348 0.00000000 :BAN00052: 52 0.678193 0.807574 0.00000000 :BAN00053: 53 0.712894 0.835205 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50304 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1902 0.0269 2.1227 4.3116 0.0000 1.3037 1.2679 1.1713 2.4474 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2145 6.1160 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.730258 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5467 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.760717 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538073 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812624 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496656 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.615990 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160446191 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378893901 Ry :2S 001: 2S -59.303475632 Ry :2PP001: 2P* -51.005660396 Ry :2P 001: 2P -50.088239919 Ry :3S 001: 3S -5.972083617 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.802 0.000 0.000 -604.802 :1S 002: 1S -860.201296432 Ry :2S 002: 2S -108.334383616 Ry :2PP002: 2P* -96.690842263 Ry :2P 002: 2P -94.003570273 Ry :3S 002: 3S -13.091709185 Ry :3PP002: 3P* -9.180679806 Ry :3P 002: 3P -8.811640178 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.864 0.000 0.000 142.864 :1S 003: 1S -1169.979366013 Ry :2S 003: 2S -157.590172907 Ry :2PP003: 2P* -143.328410603 Ry :2P 003: 2P -138.300403015 Ry :3S 003: 3S -23.588865487 Ry :3PP003: 3P* -18.410087215 Ry :3P 003: 3P -17.639319002 Ry :3DD003: 3D* -8.552492474 Ry :3D 003: 3D -8.417996596 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427620 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947694 0.000000 14883.123302 14889.070996 :RTO002: 2 38.932993 0.000000 34991.549386 35030.482379 :RTO003: 3 135.808005 0.000000 59854.015122 59989.823126 :RTO004: 4 23.398980 0.000000 439.210888 462.609868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848693 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537693 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379107 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379451 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003061 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000294 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000169 :DIS : CHARGE DISTANCE ( 0.0005745 for atom 1 spin 1) 0.0002317 :BIG check (qbig,qrms,qtot) 0.191D-03 0.230D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001412 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002267 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 0.8031 Expected 0.3191 Next 0.2144 All 0.7898 :INFO : Bounds 0.600D-01 0.200D+00 0.466D+00 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 4.641 RED 0.803 PRED 0.319 NEXT 0.214 :INFO : DMIXM and Projections 0.600D-01 0.214D+00 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.152D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.590D-03 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379513 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.350 0.000 0.000 175.350 partial forces :FOR003: 3.ATOM 1.766 0.000 0.000 1.766 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.350 partial forces :FCA003: 3.ATOM 0.000 0.000 1.766 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.350000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.766000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71664 *10**21 V / m**2 V20 TOT/SRF= 0.62063 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35832 0.00000 0.00000 -0.35832 0.00000 0.00000 0.00000 -0.35832 0.00000 0.00000 -0.35832 0.00000 0.00000 0.00000 0.71664 0.00000 0.00000 0.71664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78559 *10**21 V / m**2 V20 TOT/SRF= -2.41239 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39279 0.00000 0.00000 1.39279 0.00000 0.00000 0.00000 1.39279 0.00000 0.00000 1.39279 0.00000 0.00000 0.00000 -2.78559 0.00000 0.00000 -2.78559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83402 *10**21 V / m**2 V20 TOT/SRF= -1.58831 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91701 0.00000 0.00000 0.91701 0.00000 0.00000 0.00000 0.91701 0.00000 0.00000 0.91701 0.00000 0.00000 0.00000 -1.83402 0.00000 0.00000 -1.83402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68016 *10**21 V / m**2 V20 TOT/SRF= 1.45506 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68016 0.00000 0.00000 1.68016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.708 0.000 0.000 779.708 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.449 0.000 0.000 -142.449 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637984E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637984E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :DEN : DENSITY INTEGRALS = -11403.536344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45160 -0.76325 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59168 v5,v5c,v5x 0.19303 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836629 -3.4836629 -3.4789550 -3.4789550 -3.4732172 :EIG00006: -3.4722018 -2.0988478 -2.0987811 -2.0979288 -2.0979003 :EIG00011: -2.0978041 -2.0978041 -2.0977502 -2.0977502 -2.0965512 :EIG00016: -2.0965437 -2.0872653 -2.0826653 -1.3188188 -1.2844309 :EIG00021: -0.7669344 -0.7669344 -0.7627056 -0.7591926 -0.7591926 :EIG00026: -0.7488865 -0.4059573 -0.3169433 0.0156351 0.0182775 :EIG00031: 0.0182775 0.0391319 0.1086601 0.1086601 0.1356017 :EIG00036: 0.1762462 0.2073777 0.2073777 0.2524812 0.2775019 :EIG00041: 0.2775019 0.3558627 0.3926949 0.3950242 0.4223024 :EIG00046: 0.4223024 0.4388812 0.5192122 0.6255325 0.6255325 :EIG00051: 0.6770715 0.6781899 0.7128926 0.7232665 0.8581621 :EIG00056: 0.8863249 0.9141443 0.9264720 0.9314748 0.9534473 :EIG00061: 0.9534473 0.9553429 0.9752274 0.9752274 1.0668364 :EIG00066: 1.0668364 1.0899875 1.1743893 1.2648329 1.2648329 :EIG00071: 1.2708104 1.3248212 1.4001269 1.4472688 1.4522629 :EIG00076: 1.4522629 1.4640578 1.4640578 1.5429951 1.6150100 :EIG00081: 1.6231915 1.7366690 1.7366690 1.7552027 1.8074372 :EIG00086: 1.8136817 1.8136817 1.8223024 1.8753008 1.9959536 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200631 0.240821 2.00000000 :BAN00039: 39 0.215548 0.297529 2.00000000 :BAN00040: 40 0.234412 0.297529 2.00000000 :BAN00041: 41 0.267114 0.324467 2.00000000 :BAN00042: 42 0.298279 0.357542 2.00000000 :BAN00043: 43 0.304914 0.395022 2.00000000 :BAN00044: 44 0.304914 0.399534 2.00000000 :BAN00045: 45 0.357452 0.422481 1.93173800 :BAN00046: 46 0.358651 0.422481 1.90217469 :BAN00047: 47 0.379163 0.521322 0.08624558 :BAN00048: 48 0.379163 0.534109 0.07984173 :BAN00049: 49 0.464476 0.625533 0.00000000 :BAN00050: 50 0.464476 0.625533 0.00000000 :BAN00051: 51 0.662024 0.781346 0.00000000 :BAN00052: 52 0.678190 0.807570 0.00000000 :BAN00053: 53 0.712893 0.835204 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1901 0.0269 2.1227 4.3116 0.0000 1.3036 1.2680 1.1713 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2145 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.737818 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.762095 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538084 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813354 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496655 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616186 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160441948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378946429 Ry :2S 001: 2S -59.303508098 Ry :2PP001: 2P* -51.005695713 Ry :2P 001: 2P -50.088274969 Ry :3S 001: 3S -5.972077393 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.449 0.000 0.000 -604.449 :1S 002: 1S -860.201306925 Ry :2S 002: 2S -108.334390749 Ry :2PP002: 2P* -96.690849884 Ry :2P 002: 2P -94.003577830 Ry :3S 002: 3S -13.091715172 Ry :3PP002: 3P* -9.180685984 Ry :3P 002: 3P -8.811646421 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.107 0.000 0.000 144.107 :1S 003: 1S -1169.979360104 Ry :2S 003: 2S -157.590169536 Ry :2PP003: 2P* -143.328406607 Ry :2P 003: 2P -138.300399122 Ry :3S 003: 3S -23.588870328 Ry :3PP003: 3P* -18.410091921 Ry :3P 003: 3P -17.639323867 Ry :3DD003: 3D* -8.552496819 Ry :3D 003: 3D -8.418000999 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733433468 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947462 0.000000 14883.123850 14889.071312 :RTO002: 2 38.933176 0.000000 34991.548109 35030.481286 :RTO003: 3 135.808090 0.000000 59854.015121 59989.823211 :RTO004: 4 23.398991 0.000000 439.210900 462.609891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1849951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173880 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379213 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379513 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000243 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0004748 for atom 1 spin 1) 0.0001810 :BIG check (qbig,qrms,qtot) 0.158D-03 0.184D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000874 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001839 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.7214 Expected 0.2144 Next 0.1430 All 0.8001 :INFO : Bounds 0.750D-01 0.200D+00 0.699D+00 0.750D-01 :DIRM : MEMORY 8/8 RESCALE 4.577 RED 0.721 PRED 0.214 NEXT 0.143 :INFO : DMIXM and Projections 0.750D-01 0.143D+00 :DIRP : |BROYD|= 0.676D-03 |PRATT|= 0.116D-03 ANGLE= 44.9 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.590D-03 ANGLE= 60.5 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895318 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175686 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379600 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.259 0.000 0.000 175.259 partial forces :FOR003: 3.ATOM 1.658 0.000 0.000 1.658 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.259 partial forces :FCA003: 3.ATOM 0.000 0.000 1.658 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.259000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.658000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.72228 *10**21 V / m**2 V20 TOT/SRF= 0.62551 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36114 0.00000 0.00000 -0.36114 0.00000 0.00000 0.00000 -0.36114 0.00000 0.00000 -0.36114 0.00000 0.00000 0.00000 0.72228 0.00000 0.00000 0.72228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79657 *10**21 V / m**2 V20 TOT/SRF= -2.42190 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39829 0.00000 0.00000 1.39829 0.00000 0.00000 0.00000 1.39829 0.00000 0.00000 1.39829 0.00000 0.00000 0.00000 -2.79657 0.00000 0.00000 -2.79657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83471 *10**21 V / m**2 V20 TOT/SRF= -1.58891 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91736 0.00000 0.00000 0.91736 0.00000 0.00000 0.00000 0.91736 0.00000 0.00000 0.91736 0.00000 0.00000 0.00000 -1.83471 0.00000 0.00000 -1.83471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.637 0.000 0.000 779.637 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.420 0.000 0.000 -143.420 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434565E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434565E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638148E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638148E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :DEN : DENSITY INTEGRALS = -11403.535873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45162 -0.76323 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836700 -3.4836700 -3.4789622 -3.4789622 -3.4732297 :EIG00006: -3.4722144 -2.0988544 -2.0987878 -2.0979355 -2.0979070 :EIG00011: -2.0978103 -2.0978103 -2.0977564 -2.0977564 -2.0965571 :EIG00016: -2.0965496 -2.0872608 -2.0826609 -1.3188060 -1.2844178 :EIG00021: -0.7669306 -0.7669306 -0.7627008 -0.7591890 -0.7591890 :EIG00026: -0.7488815 -0.4059654 -0.3169518 0.0156445 0.0182904 :EIG00031: 0.0182904 0.0391431 0.1086731 0.1086731 0.1355928 :EIG00036: 0.1762412 0.2073719 0.2073719 0.2524752 0.2774950 :EIG00041: 0.2774950 0.3558546 0.3926871 0.3950194 0.4222959 :EIG00046: 0.4222959 0.4388755 0.5192078 0.6255247 0.6255247 :EIG00051: 0.6770683 0.6781866 0.7128911 0.7232592 0.8581612 :EIG00056: 0.8863276 0.9141440 0.9264727 0.9314734 0.9534444 :EIG00061: 0.9534444 0.9553453 0.9752281 0.9752281 1.0668348 :EIG00066: 1.0668348 1.0899873 1.1743896 1.2648308 1.2648308 :EIG00071: 1.2708058 1.3248164 1.4001232 1.4472656 1.4522615 :EIG00076: 1.4522615 1.4640577 1.4640577 1.5429852 1.6150104 :EIG00081: 1.6231937 1.7366676 1.7366676 1.7552079 1.8074371 :EIG00086: 1.8136790 1.8136790 1.8223037 1.8752953 1.9959490 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200625 0.240816 2.00000000 :BAN00039: 39 0.215542 0.297522 2.00000000 :BAN00040: 40 0.234405 0.297522 2.00000000 :BAN00041: 41 0.267108 0.324461 2.00000000 :BAN00042: 42 0.298272 0.357534 2.00000000 :BAN00043: 43 0.304907 0.395017 2.00000000 :BAN00044: 44 0.304907 0.399527 2.00000000 :BAN00045: 45 0.357445 0.422474 1.93174152 :BAN00046: 46 0.358644 0.422474 1.90217640 :BAN00047: 47 0.379156 0.521315 0.08624307 :BAN00048: 48 0.379156 0.534104 0.07983901 :BAN00049: 49 0.464468 0.625525 0.00000000 :BAN00050: 50 0.464468 0.625525 0.00000000 :BAN00051: 51 0.662023 0.781342 0.00000000 :BAN00052: 52 0.678187 0.807565 0.00000000 :BAN00053: 53 0.712891 0.835202 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1901 0.0269 2.1227 4.3116 0.0000 1.3037 1.2680 1.1713 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2145 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.735901 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5995 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.762492 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538080 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813741 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496647 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616437 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160602492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378986921 Ry :2S 001: 2S -59.303535979 Ry :2PP001: 2P* -51.005725240 Ry :2P 001: 2P -50.088304343 Ry :3S 001: 3S -5.972086957 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.302 0.000 0.000 -604.302 :1S 002: 1S -860.201315109 Ry :2S 002: 2S -108.334397299 Ry :2PP002: 2P* -96.690856705 Ry :2P 002: 2P -94.003584615 Ry :3S 002: 3S -13.091720805 Ry :3PP002: 3P* -9.180691774 Ry :3P 002: 3P -8.811652260 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.977 0.000 0.000 144.977 :1S 003: 1S -1169.979345634 Ry :2S 003: 2S -157.590156670 Ry :2PP003: 2P* -143.328393342 Ry :2P 003: 2P -138.300385924 Ry :3S 003: 3S -23.588862863 Ry :3PP003: 3P* -18.410084370 Ry :3P 003: 3P -17.639316425 Ry :3DD003: 3D* -8.552489043 Ry :3D 003: 3D -8.417993262 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422901 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947402 0.000000 14883.124064 14889.071466 :RTO002: 2 38.933296 0.000000 34991.547216 35030.480512 :RTO003: 3 135.808026 0.000000 59854.015122 59989.823148 :RTO004: 4 23.398988 0.000000 439.210907 462.609896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1849876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174014 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379179 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175686 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379600 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004845 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001706 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000355 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0004845 for atom 1 spin 1) 0.0001781 :BIG check (qbig,qrms,qtot) 0.162D-03 0.182D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15044 DISTAN 0.0000665 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001750 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 0.8616 Expected 0.1430 Next 0.0751 All 0.9449 :INFO : Bounds 0.794D-01 0.200D+00 0.133D+01 0.794D-01 :DIRM : MEMORY 8/8 RESCALE 4.559 RED 0.862 PRED 0.143 NEXT 0.075 :INFO : DMIXM and Projections 0.794D-01 0.751D-01 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.930D-04 ANGLE= 45.7 DEGREES :DIRB : |BROYD|= 0.781D-03 |PRATT|= 0.590D-03 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175649 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379583 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726109 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.335 0.000 0.000 175.335 partial forces :FOR003: 3.ATOM 1.557 0.000 0.000 1.557 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.335 partial forces :FCA003: 3.ATOM 0.000 0.000 1.557 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.335000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.557000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.72009 *10**21 V / m**2 V20 TOT/SRF= 0.62361 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36004 0.00000 0.00000 -0.36004 0.00000 0.00000 0.00000 -0.36004 0.00000 0.00000 -0.36004 0.00000 0.00000 0.00000 0.72009 0.00000 0.00000 0.72009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79936 *10**21 V / m**2 V20 TOT/SRF= -2.42431 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39968 0.00000 0.00000 1.39968 0.00000 0.00000 0.00000 1.39968 0.00000 0.00000 1.39968 0.00000 0.00000 0.00000 -2.79936 0.00000 0.00000 -2.79936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83646 *10**21 V / m**2 V20 TOT/SRF= -1.59042 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91823 0.00000 0.00000 0.91823 0.00000 0.00000 0.00000 0.91823 0.00000 0.00000 0.91823 0.00000 0.00000 0.00000 -1.83646 0.00000 0.00000 -1.83646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68020 *10**21 V / m**2 V20 TOT/SRF= 1.45510 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68020 0.00000 0.00000 1.68020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.735 0.000 0.000 779.735 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.719 0.000 0.000 -142.719 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034693E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638182E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638182E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.536406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45162 -0.76322 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59168 v5,v5c,v5x 0.19304 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836615 -3.4836615 -3.4789537 -3.4789537 -3.4732086 :EIG00006: -3.4721933 -2.0988522 -2.0987856 -2.0979334 -2.0979049 :EIG00011: -2.0978063 -2.0978063 -2.0977525 -2.0977525 -2.0965525 :EIG00016: -2.0965450 -2.0872648 -2.0826649 -1.3188140 -1.2844262 :EIG00021: -0.7669348 -0.7669348 -0.7627040 -0.7591932 -0.7591932 :EIG00026: -0.7488849 -0.4059623 -0.3169490 0.0156380 0.0182826 :EIG00031: 0.0182826 0.0391356 0.1086650 0.1086650 0.1355984 :EIG00036: 0.1762450 0.2073804 0.2073804 0.2524801 0.2775012 :EIG00041: 0.2775012 0.3558677 0.3926979 0.3950256 0.4223063 :EIG00046: 0.4223063 0.4388812 0.5192099 0.6255314 0.6255314 :EIG00051: 0.6770703 0.6781870 0.7128913 0.7232632 0.8581599 :EIG00056: 0.8863244 0.9141437 0.9264703 0.9314760 0.9534444 :EIG00061: 0.9534444 0.9553432 0.9752271 0.9752271 1.0668341 :EIG00066: 1.0668341 1.0899877 1.1743888 1.2648312 1.2648312 :EIG00071: 1.2708092 1.3248154 1.4001255 1.4472673 1.4522640 :EIG00076: 1.4522640 1.4640564 1.4640564 1.5429889 1.6150106 :EIG00081: 1.6231918 1.7366678 1.7366678 1.7552056 1.8074353 :EIG00086: 1.8136795 1.8136795 1.8223032 1.8752979 1.9959484 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200629 0.240819 2.00000000 :BAN00039: 39 0.215549 0.297528 2.00000000 :BAN00040: 40 0.234411 0.297528 2.00000000 :BAN00041: 41 0.267114 0.324469 2.00000000 :BAN00042: 42 0.298282 0.357547 2.00000000 :BAN00043: 43 0.304914 0.395024 2.00000000 :BAN00044: 44 0.304914 0.399537 2.00000000 :BAN00045: 45 0.357457 0.422485 1.93173132 :BAN00046: 46 0.358656 0.422485 1.90216980 :BAN00047: 47 0.379171 0.521321 0.08624768 :BAN00048: 48 0.379171 0.534108 0.07985120 :BAN00049: 49 0.464477 0.625531 0.00000000 :BAN00050: 50 0.464477 0.625531 0.00000000 :BAN00051: 51 0.662022 0.781344 0.00000000 :BAN00052: 52 0.678187 0.807566 0.00000000 :BAN00053: 53 0.712891 0.835203 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1901 0.0269 2.1227 4.3116 0.0000 1.3036 1.2680 1.1713 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2145 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.739943 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818226 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.762223 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813697 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496654 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616354 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160378178 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378944564 Ry :2S 001: 2S -59.303507023 Ry :2PP001: 2P* -51.005694425 Ry :2P 001: 2P -50.088273696 Ry :3S 001: 3S -5.972073938 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.364 0.000 0.000 -604.364 :1S 002: 1S -860.201308608 Ry :2S 002: 2S -108.334391812 Ry :2PP002: 2P* -96.690851045 Ry :2P 002: 2P -94.003578980 Ry :3S 002: 3S -13.091717319 Ry :3PP002: 3P* -9.180688306 Ry :3P 002: 3P -8.811648826 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.365 0.000 0.000 144.365 :1S 003: 1S -1169.979360009 Ry :2S 003: 2S -157.590168912 Ry :2PP003: 2P* -143.328406033 Ry :2P 003: 2P -138.300398540 Ry :3S 003: 3S -23.588869823 Ry :3PP003: 3P* -18.410091405 Ry :3P 003: 3P -17.639323350 Ry :3DD003: 3D* -8.552496249 Ry :3D 003: 3D -8.418000428 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733432149 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947382 0.000000 14883.123837 14889.071219 :RTO002: 2 38.933292 0.000000 34991.547480 35030.480772 :RTO003: 3 135.808080 0.000000 59854.015171 59989.823251 :RTO004: 4 23.399002 0.000000 439.210904 462.609906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1850647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174174 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379236 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175649 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379583 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000283 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000144 :DIS : CHARGE DISTANCE ( 0.0004238 for atom 1 spin 1) 0.0001541 :BIG check (qbig,qrms,qtot) 0.141D-03 0.159D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0000550 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001491 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.8397 Expected 0.0751 Next 0.0396 All 0.8513 :INFO : Bounds 0.932D-01 0.200D+00 0.253D+01 0.932D-01 :DIRM : MEMORY 8/8 RESCALE 4.545 RED 0.840 PRED 0.075 NEXT 0.040 :INFO : DMIXM and Projections 0.932D-01 0.396D-01 :DIRP : |BROYD|= 0.205D-03 |PRATT|= 0.901D-04 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.797D-03 |PRATT|= 0.590D-03 ANGLE= 45.8 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726091 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.371 0.000 0.000 175.371 partial forces :FOR003: 3.ATOM 1.646 0.000 0.000 1.646 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.371 partial forces :FCA003: 3.ATOM 0.000 0.000 1.646 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.371000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.646000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.71712 *10**21 V / m**2 V20 TOT/SRF= 0.62104 -0.03333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35856 0.00000 0.00000 -0.35856 0.00000 0.00000 0.00000 -0.35856 0.00000 0.00000 -0.35856 0.00000 0.00000 0.00000 0.71712 0.00000 0.00000 0.71712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.80152 *10**21 V / m**2 V20 TOT/SRF= -2.42619 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40076 0.00000 0.00000 1.40076 0.00000 0.00000 0.00000 1.40076 0.00000 0.00000 1.40076 0.00000 0.00000 0.00000 -2.80152 0.00000 0.00000 -2.80152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83799 *10**21 V / m**2 V20 TOT/SRF= -1.59175 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91900 0.00000 0.00000 0.91900 0.00000 0.00000 0.00000 0.91900 0.00000 0.00000 0.91900 0.00000 0.00000 0.00000 -1.83799 0.00000 0.00000 -1.83799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.773 0.000 0.000 779.773 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.136 0.000 0.000 -142.136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638214E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638214E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171094E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171094E-01 :DEN : DENSITY INTEGRALS = -11403.536936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45162 -0.76322 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836518 -3.4836518 -3.4789440 -3.4789440 -3.4731827 :EIG00006: -3.4721673 -2.0988503 -2.0987837 -2.0979316 -2.0979031 :EIG00011: -2.0978030 -2.0978030 -2.0977491 -2.0977491 -2.0965487 :EIG00016: -2.0965412 -2.0872698 -2.0826698 -1.3188225 -1.2844350 :EIG00021: -0.7669400 -0.7669400 -0.7627081 -0.7591983 -0.7591983 :EIG00026: -0.7488892 -0.4059583 -0.3169459 0.0156311 0.0182743 :EIG00031: 0.0182743 0.0391275 0.1086564 0.1086564 0.1356047 :EIG00036: 0.1762494 0.2073914 0.2073914 0.2524863 0.2775092 :EIG00041: 0.2775092 0.3558844 0.3927111 0.3950327 0.4223192 :EIG00046: 0.4223192 0.4388880 0.5192119 0.6255394 0.6255394 :EIG00051: 0.6770727 0.6781875 0.7128916 0.7232678 0.8581583 :EIG00056: 0.8863202 0.9141426 0.9264668 0.9314798 0.9534444 :EIG00061: 0.9534444 0.9553409 0.9752258 0.9752258 1.0668330 :EIG00066: 1.0668330 1.0899887 1.1743879 1.2648311 1.2648311 :EIG00071: 1.2708123 1.3248138 1.4001285 1.4472699 1.4522673 :EIG00076: 1.4522673 1.4640550 1.4640550 1.5429938 1.6150110 :EIG00081: 1.6231902 1.7366681 1.7366681 1.7552030 1.8074335 :EIG00086: 1.8136800 1.8136800 1.8223027 1.8753013 1.9959474 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200634 0.240823 2.00000000 :BAN00039: 39 0.215559 0.297536 2.00000000 :BAN00040: 40 0.234418 0.297536 2.00000000 :BAN00041: 41 0.267121 0.324480 2.00000000 :BAN00042: 42 0.298294 0.357564 2.00000000 :BAN00043: 43 0.304923 0.395031 2.00000000 :BAN00044: 44 0.304923 0.399550 2.00000000 :BAN00045: 45 0.357472 0.422497 1.93171798 :BAN00046: 46 0.358670 0.422497 1.90216093 :BAN00047: 47 0.379188 0.521329 0.08625384 :BAN00048: 48 0.379188 0.534112 0.07986725 :BAN00049: 49 0.464488 0.625539 0.00000000 :BAN00050: 50 0.464488 0.625539 0.00000000 :BAN00051: 51 0.662022 0.781347 0.00000000 :BAN00052: 52 0.678188 0.807567 0.00000000 :BAN00053: 53 0.712892 0.835204 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90452 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1900 0.0269 2.1227 4.3116 0.0000 1.3036 1.2680 1.1713 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2145 6.1158 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.745173 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.762145 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813683 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616270 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160111866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378904862 Ry :2S 001: 2S -59.303478455 Ry :2PP001: 2P* -51.005664319 Ry :2P 001: 2P -50.088243728 Ry :3S 001: 3S -5.972058511 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.398 0.000 0.000 -604.398 :1S 002: 1S -860.201303458 Ry :2S 002: 2S -108.334387400 Ry :2PP002: 2P* -96.690846507 Ry :2P 002: 2P -94.003574459 Ry :3S 002: 3S -13.091714430 Ry :3PP002: 3P* -9.180685429 Ry :3P 002: 3P -8.811645972 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.858 0.000 0.000 143.858 :1S 003: 1S -1169.979373303 Ry :2S 003: 2S -157.590180513 Ry :2PP003: 2P* -143.328417993 Ry :2P 003: 2P -138.300410441 Ry :3S 003: 3S -23.588877189 Ry :3PP003: 3P* -18.410098832 Ry :3P 003: 3P -17.639330688 Ry :3DD003: 3D* -8.552503813 Ry :3D 003: 3D -8.418007961 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733441367 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947347 0.000000 14883.123654 14889.071001 :RTO002: 2 38.933297 0.000000 34991.547719 35030.481016 :RTO003: 3 135.808148 0.000000 59854.015200 59989.823348 :RTO004: 4 23.399013 0.000000 439.210901 462.609914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1851628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534953 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379311 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000207 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0003509 for atom 1 spin 1) 0.0001258 :BIG check (qbig,qrms,qtot) 0.117D-03 0.132D-03 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0000442 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001199 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 0.8035 Expected 0.0396 Next 0.0469 All 0.8041 :INFO : Bounds 0.116D+00 0.200D+00 0.213D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.530 RED 0.804 PRED 0.040 NEXT 0.047 :INFO : DMIXM and Projections 0.116D+00 0.469D-01 :DIRP : |BROYD|= 0.401D-04 |PRATT|= 0.897D-04 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.589D-03 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895192 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175586 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379566 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726069 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.375 0.000 0.000 175.375 partial forces :FOR003: 3.ATOM 1.722 0.000 0.000 1.722 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.375 partial forces :FCA003: 3.ATOM 0.000 0.000 1.722 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.375000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.722000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.71667 *10**21 V / m**2 V20 TOT/SRF= 0.62066 -0.03333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35834 0.00000 0.00000 -0.35834 0.00000 0.00000 0.00000 -0.35834 0.00000 0.00000 -0.35834 0.00000 0.00000 0.00000 0.71667 0.00000 0.00000 0.71667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.80137 *10**21 V / m**2 V20 TOT/SRF= -2.42606 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40069 0.00000 0.00000 1.40069 0.00000 0.00000 0.00000 1.40069 0.00000 0.00000 1.40069 0.00000 0.00000 0.00000 -2.80137 0.00000 0.00000 -2.80137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83814 *10**21 V / m**2 V20 TOT/SRF= -1.59187 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91907 0.00000 0.00000 0.91907 0.00000 0.00000 0.00000 0.91907 0.00000 0.00000 0.91907 0.00000 0.00000 0.00000 -1.83814 0.00000 0.00000 -1.83814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68018 *10**21 V / m**2 V20 TOT/SRF= 1.45508 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68018 0.00000 0.00000 1.68018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.723 0.000 0.000 779.723 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.172 0.000 0.000 -142.172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638218E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638218E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171094E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171094E-01 :DEN : DENSITY INTEGRALS = -11403.537104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45162 -0.76322 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836484 -3.4836484 -3.4789405 -3.4789405 -3.4731756 :EIG00006: -3.4721602 -2.0988503 -2.0987836 -2.0979316 -2.0979031 :EIG00011: -2.0978029 -2.0978029 -2.0977491 -2.0977491 -2.0965486 :EIG00016: -2.0965411 -2.0872708 -2.0826708 -1.3188234 -1.2844358 :EIG00021: -0.7669411 -0.7669411 -0.7627089 -0.7591994 -0.7591994 :EIG00026: -0.7488900 -0.4059572 -0.3169453 0.0156303 0.0182734 :EIG00031: 0.0182734 0.0391266 0.1086556 0.1086556 0.1356060 :EIG00036: 0.1762509 0.2073947 0.2073947 0.2524890 0.2775117 :EIG00041: 0.2775117 0.3558893 0.3927147 0.3950355 0.4223230 :EIG00046: 0.4223230 0.4388909 0.5192121 0.6255415 0.6255415 :EIG00051: 0.6770733 0.6781876 0.7128916 0.7232693 0.8581579 :EIG00056: 0.8863191 0.9141420 0.9264658 0.9314813 0.9534444 :EIG00061: 0.9534444 0.9553406 0.9752256 0.9752256 1.0668327 :EIG00066: 1.0668327 1.0899894 1.1743878 1.2648308 1.2648308 :EIG00071: 1.2708125 1.3248129 1.4001295 1.4472707 1.4522685 :EIG00076: 1.4522685 1.4640548 1.4640548 1.5429952 1.6150114 :EIG00081: 1.6231903 1.7366683 1.7366683 1.7552028 1.8074333 :EIG00086: 1.8136800 1.8136800 1.8223027 1.8753021 1.9959470 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200636 0.240824 2.00000000 :BAN00039: 39 0.215562 0.297538 2.00000000 :BAN00040: 40 0.234420 0.297538 2.00000000 :BAN00041: 41 0.267123 0.324483 2.00000000 :BAN00042: 42 0.298297 0.357569 2.00000000 :BAN00043: 43 0.304925 0.395034 2.00000000 :BAN00044: 44 0.304925 0.399553 2.00000000 :BAN00045: 45 0.357477 0.422501 1.93171009 :BAN00046: 46 0.358674 0.422501 1.90215321 :BAN00047: 47 0.379193 0.521331 0.08625209 :BAN00048: 48 0.379193 0.534113 0.07986914 :BAN00049: 49 0.464492 0.625541 0.00000000 :BAN00050: 50 0.464492 0.625541 0.00000000 :BAN00051: 51 0.662021 0.781347 0.00000000 :BAN00052: 52 0.678188 0.807568 0.00000000 :BAN00053: 53 0.712892 0.835204 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1900 0.0269 2.1227 4.3116 0.0000 1.3036 1.2680 1.1713 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2145 6.1158 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.746395 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818256 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.762287 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538096 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813709 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616264 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160012531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378900830 Ry :2S 001: 2S -59.303473719 Ry :2PP001: 2P* -51.005659666 Ry :2P 001: 2P -50.088239067 Ry :3S 001: 3S -5.972053775 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.370 0.000 0.000 -604.370 :1S 002: 1S -860.201303758 Ry :2S 002: 2S -108.334387624 Ry :2PP002: 2P* -96.690846750 Ry :2P 002: 2P -94.003574700 Ry :3S 002: 3S -13.091714390 Ry :3PP002: 3P* -9.180685389 Ry :3P 002: 3P -8.811645929 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.890 0.000 0.000 143.890 :1S 003: 1S -1169.979373369 Ry :2S 003: 2S -157.590180762 Ry :2PP003: 2P* -143.328418206 Ry :2P 003: 2P -138.300410659 Ry :3S 003: 3S -23.588877870 Ry :3PP003: 3P* -18.410099507 Ry :3P 003: 3P -17.639331373 Ry :3DD003: 3D* -8.552504477 Ry :3D 003: 3D -8.418008628 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733441803 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947330 0.000000 14883.123653 14889.070983 :RTO002: 2 38.933303 0.000000 34991.547721 35030.481024 :RTO003: 3 135.808163 0.000000 59854.015183 59989.823346 :RTO004: 4 23.399012 0.000000 439.210901 462.609913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1851997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174473 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379334 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895192 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175586 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379566 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0003243 for atom 1 spin 1) 0.0001163 :BIG check (qbig,qrms,qtot) 0.108D-03 0.122D-03 0.116D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0000411 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001113 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 0.9298 Expected 0.0469 Next 0.0470 All 0.9287 :INFO : Bounds 0.125D+00 0.200D+00 0.213D+01 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 4.515 RED 0.930 PRED 0.047 NEXT 0.047 :INFO : DMIXM and Projections 0.125D+00 0.470D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.896D-04 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.496D-03 |PRATT|= 0.589D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175562 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379570 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726062 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.353 0.000 0.000 175.353 partial forces :FOR003: 3.ATOM 1.718 0.000 0.000 1.718 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.353 partial forces :FCA003: 3.ATOM 0.000 0.000 1.718 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.353000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.718000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.71549 *10**21 V / m**2 V20 TOT/SRF= 0.61963 -0.03333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35774 0.00000 0.00000 -0.35774 0.00000 0.00000 0.00000 -0.35774 0.00000 0.00000 -0.35774 0.00000 0.00000 0.00000 0.71549 0.00000 0.00000 0.71549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.80106 *10**21 V / m**2 V20 TOT/SRF= -2.42579 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40053 0.00000 0.00000 1.40053 0.00000 0.00000 0.00000 1.40053 0.00000 0.00000 1.40053 0.00000 0.00000 0.00000 -2.80106 0.00000 0.00000 -2.80106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83849 *10**21 V / m**2 V20 TOT/SRF= -1.59218 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91924 0.00000 0.00000 0.91924 0.00000 0.00000 0.00000 0.91924 0.00000 0.00000 0.91924 0.00000 0.00000 0.00000 -1.83849 0.00000 0.00000 -1.83849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68015 *10**21 V / m**2 V20 TOT/SRF= 1.45505 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68015 0.00000 0.00000 1.68015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.610 0.000 0.000 779.610 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.256 0.000 0.000 -142.256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433847E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638225E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638225E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.537441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45162 -0.76322 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836416 -3.4836416 -3.4789337 -3.4789337 -3.4731589 :EIG00006: -3.4721436 -2.0988500 -2.0987834 -2.0979314 -2.0979029 :EIG00011: -2.0978027 -2.0978027 -2.0977488 -2.0977488 -2.0965483 :EIG00016: -2.0965408 -2.0872730 -2.0826730 -1.3188256 -1.2844380 :EIG00021: -0.7669435 -0.7669435 -0.7627107 -0.7592018 -0.7592018 :EIG00026: -0.7488917 -0.4059550 -0.3169441 0.0156284 0.0182712 :EIG00031: 0.0182712 0.0391243 0.1086535 0.1086535 0.1356088 :EIG00036: 0.1762537 0.2074024 0.2074024 0.2524941 0.2775172 :EIG00041: 0.2775172 0.3559006 0.3927230 0.3950409 0.4223316 :EIG00046: 0.4223316 0.4388965 0.5192124 0.6255462 0.6255462 :EIG00051: 0.6770747 0.6781878 0.7128917 0.7232722 0.8581569 :EIG00056: 0.8863167 0.9141405 0.9264634 0.9314846 0.9534443 :EIG00061: 0.9534443 0.9553399 0.9752250 0.9752250 1.0668319 :EIG00066: 1.0668319 1.0899910 1.1743875 1.2648302 1.2648302 :EIG00071: 1.2708127 1.3248109 1.4001318 1.4472726 1.4522711 :EIG00076: 1.4522711 1.4640542 1.4640542 1.5429981 1.6150121 :EIG00081: 1.6231905 1.7366686 1.7366686 1.7552024 1.8074329 :EIG00086: 1.8136800 1.8136800 1.8223029 1.8753041 1.9959459 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240827 2.00000000 :BAN00039: 39 0.215568 0.297542 2.00000000 :BAN00040: 40 0.234424 0.297542 2.00000000 :BAN00041: 41 0.267128 0.324491 2.00000000 :BAN00042: 42 0.298306 0.357581 2.00000000 :BAN00043: 43 0.304930 0.395039 2.00000000 :BAN00044: 44 0.304930 0.399561 2.00000000 :BAN00045: 45 0.357487 0.422510 1.93170440 :BAN00046: 46 0.358683 0.422510 1.90215176 :BAN00047: 47 0.379205 0.521335 0.08625919 :BAN00048: 48 0.379205 0.534114 0.07988466 :BAN00049: 49 0.464499 0.625546 0.00000000 :BAN00050: 50 0.464499 0.625546 0.00000000 :BAN00051: 51 0.662021 0.781349 0.00000000 :BAN00052: 52 0.678188 0.807568 0.00000000 :BAN00053: 53 0.712892 0.835205 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90454 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50308 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1899 0.0269 2.1227 4.3116 0.0000 1.3035 1.2681 1.1714 2.4469 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2146 6.1157 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.749603 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5996 0.2169 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.762599 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538101 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813770 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496662 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616250 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159799102 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378893960 Ry :2S 001: 2S -59.303464610 Ry :2PP001: 2P* -51.005650837 Ry :2P 001: 2P -50.088230214 Ry :3S 001: 3S -5.972043560 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.306 0.000 0.000 -604.306 :1S 002: 1S -860.201304100 Ry :2S 002: 2S -108.334387816 Ry :2PP002: 2P* -96.690846982 Ry :2P 002: 2P -94.003574928 Ry :3S 002: 3S -13.091714093 Ry :3PP002: 3P* -9.180685101 Ry :3P 002: 3P -8.811645634 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.966 0.000 0.000 143.966 :1S 003: 1S -1169.979373535 Ry :2S 003: 2S -157.590181319 Ry :2PP003: 2P* -143.328418682 Ry :2P 003: 2P -138.300411149 Ry :3S 003: 3S -23.588879399 Ry :3PP003: 3P* -18.410101024 Ry :3P 003: 3P -17.639332912 Ry :3DD003: 3D* -8.552505966 Ry :3D 003: 3D -8.418010125 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733443691 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947291 0.000000 14883.123672 14889.070963 :RTO002: 2 38.933316 0.000000 34991.547703 35030.481018 :RTO003: 3 135.808195 0.000000 59854.015153 59989.823348 :RTO004: 4 23.399012 0.000000 439.210900 462.609913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174661 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175562 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379570 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0002665 for atom 1 spin 1) 0.0000954 :BIG check (qbig,qrms,qtot) 0.888D-04 0.999D-04 0.954D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0000336 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000914 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.8191 Expected 0.0470 Next 0.1195 All 0.8208 :INFO : Bounds 0.152D+00 0.200D+00 0.837D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 4.846 RED 0.819 PRED 0.047 NEXT 0.119 :INFO : DMIXM and Projections 0.152D+00 0.119D+00 :DIRP : |BROYD|= 0.483D-03 |PRATT|= 0.958D-04 ANGLE= 37.4 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.590D-03 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175464 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379588 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726046 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.304 0.000 0.000 175.304 partial forces :FOR003: 3.ATOM 1.710 0.000 0.000 1.710 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.304 partial forces :FCA003: 3.ATOM 0.000 0.000 1.710 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.304000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.710000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.70935 *10**21 V / m**2 V20 TOT/SRF= 0.61432 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35468 0.00000 0.00000 -0.35468 0.00000 0.00000 0.00000 -0.35468 0.00000 0.00000 -0.35468 0.00000 0.00000 0.00000 0.70935 0.00000 0.00000 0.70935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79873 *10**21 V / m**2 V20 TOT/SRF= -2.42377 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39936 0.00000 0.00000 1.39936 0.00000 0.00000 0.00000 1.39936 0.00000 0.00000 1.39936 0.00000 0.00000 0.00000 -2.79873 0.00000 0.00000 -2.79873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.84030 *10**21 V / m**2 V20 TOT/SRF= -1.59375 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92015 0.00000 0.00000 0.92015 0.00000 0.00000 0.00000 0.92015 0.00000 0.00000 0.92015 0.00000 0.00000 0.00000 -1.84030 0.00000 0.00000 -1.84030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68001 *10**21 V / m**2 V20 TOT/SRF= 1.45493 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 1.68001 0.00000 0.00000 1.68001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.159 0.000 0.000 779.159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.390 0.000 0.000 -142.390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433282E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433282E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638233E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :DEN : DENSITY INTEGRALS = -11403.538923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36606 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836119 -3.4836119 -3.4789039 -3.4789039 -3.4730828 :EIG00006: -3.4720673 -2.0988477 -2.0987811 -2.0979293 -2.0979008 :EIG00011: -2.0978001 -2.0978001 -2.0977463 -2.0977463 -2.0965455 :EIG00016: -2.0965380 -2.0872828 -2.0826828 -1.3188382 -1.2844507 :EIG00021: -0.7669543 -0.7669543 -0.7627186 -0.7592126 -0.7592126 :EIG00026: -0.7488995 -0.4059448 -0.3169381 0.0156174 0.0182588 :EIG00031: 0.0182588 0.0391115 0.1086412 0.1086412 0.1356221 :EIG00036: 0.1762657 0.2074368 0.2074368 0.2525160 0.2775419 :EIG00041: 0.2775419 0.3559518 0.3927607 0.3950636 0.4223704 :EIG00046: 0.4223704 0.4389200 0.5192140 0.6255680 0.6255680 :EIG00051: 0.6770815 0.6781889 0.7128923 0.7232850 0.8581527 :EIG00056: 0.8863060 0.9141344 0.9264533 0.9314995 0.9534442 :EIG00061: 0.9534442 0.9553361 0.9752229 0.9752229 1.0668285 :EIG00066: 1.0668285 1.0899983 1.1743860 1.2648277 1.2648277 :EIG00071: 1.2708144 1.3248023 1.4001416 1.4472811 1.4522829 :EIG00076: 1.4522829 1.4640513 1.4640513 1.5430117 1.6150155 :EIG00081: 1.6231907 1.7366703 1.7366703 1.7551995 1.8074309 :EIG00086: 1.8136801 1.8136801 1.8223038 1.8753135 1.9959410 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200653 0.240840 2.00000000 :BAN00039: 39 0.215598 0.297563 2.00000000 :BAN00040: 40 0.234443 0.297563 2.00000000 :BAN00041: 41 0.267151 0.324523 2.00000000 :BAN00042: 42 0.298343 0.357633 2.00000000 :BAN00043: 43 0.304952 0.395062 2.00000000 :BAN00044: 44 0.304952 0.399596 2.00000000 :BAN00045: 45 0.357533 0.422548 1.93165861 :BAN00046: 46 0.358725 0.422548 1.90211907 :BAN00047: 47 0.379258 0.521354 0.08627646 :BAN00048: 48 0.379258 0.534122 0.07993537 :BAN00049: 49 0.464533 0.625568 0.00000000 :BAN00050: 50 0.464533 0.625568 0.00000000 :BAN00051: 51 0.662018 0.781357 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712892 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1896 0.0269 2.1227 4.3116 0.0000 1.3034 1.2682 1.1714 2.4466 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1842 0.3706 0.2146 6.1154 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.764741 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1972 1.5997 0.2169 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.763927 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538122 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813978 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616154 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158856014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6575462579 = 26.2409445815 sum_i Sigma_oo(i)*n(i)/2= 82.3396540496 *n/2= 82.3482641843 :EORB -0.689522877708 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378860339 Ry :2S 001: 2S -59.303422387 Ry :2PP001: 2P* -51.005609686 Ry :2P 001: 2P -50.088188968 Ry :3S 001: 3S -5.971997798 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.050 0.000 0.000 -604.050 :1S 002: 1S -860.201302464 Ry :2S 002: 2S -108.334386138 Ry :2PP002: 2P* -96.690845376 Ry :2P 002: 2P -94.003573314 Ry :3S 002: 3S -13.091711509 Ry :3PP002: 3P* -9.180682549 Ry :3P 002: 3P -8.811643074 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.091 0.000 0.000 144.091 :1S 003: 1S -1169.979378286 Ry :2S 003: 2S -157.590186968 Ry :2PP003: 2P* -143.328424148 Ry :2P 003: 2P -138.300416646 Ry :3S 003: 3S -23.588887297 Ry :3PP003: 3P* -18.410108895 Ry :3P 003: 3P -17.639340833 Ry :3DD003: 3D* -8.552513778 Ry :3D 003: 3D -8.418017955 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733456654 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947123 0.000000 14883.123752 14889.070875 :RTO002: 2 38.933371 0.000000 34991.547704 35030.481075 :RTO003: 3 135.808330 0.000000 59854.015060 59989.823390 :RTO004: 4 23.399023 0.000000 439.210901 462.609923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379599 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175464 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379588 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000057 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000059 :DIS : CHARGE DISTANCE ( 0.0000291 for atom 1 spin 1) 0.0000114 :BIG check (qbig,qrms,qtot) 0.971D-05 0.108D-04 0.114D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0000109 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000076 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.2360 Expected 0.1195 Next 0.9449 All 0.0954 :INFO : Bounds 0.304D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.431 RED 0.236 PRED 0.119 NEXT 0.945 :INFO : DMIXM and Projections 0.106D+00 0.945D+00 :DIRP : |BROYD|= 0.335D-04 |PRATT|= 0.197D-04 ANGLE= 26.7 DEGREES :DIRB : |BROYD|= 0.714D-04 |PRATT|= 0.391D-04 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379593 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725972 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.109 0.000 0.000 175.109 partial forces :FOR003: 3.ATOM 1.701 0.000 0.000 1.701 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.109 partial forces :FCA003: 3.ATOM 0.000 0.000 1.701 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.109000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.701000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.70931 *10**21 V / m**2 V20 TOT/SRF= 0.61428 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35466 0.00000 0.00000 -0.35466 0.00000 0.00000 0.00000 -0.35466 0.00000 0.00000 -0.35466 0.00000 0.00000 0.00000 0.70931 0.00000 0.00000 0.70931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79783 *10**21 V / m**2 V20 TOT/SRF= -2.42299 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39891 0.00000 0.00000 1.39891 0.00000 0.00000 0.00000 1.39891 0.00000 0.00000 1.39891 0.00000 0.00000 0.00000 -2.79783 0.00000 0.00000 -2.79783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.84034 *10**21 V / m**2 V20 TOT/SRF= -1.59378 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92017 0.00000 0.00000 0.92017 0.00000 0.00000 0.00000 0.92017 0.00000 0.00000 0.92017 0.00000 0.00000 0.00000 -1.84034 0.00000 0.00000 -1.84034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67999 *10**21 V / m**2 V20 TOT/SRF= 1.45492 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 1.67999 0.00000 0.00000 1.67999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.157 0.000 0.000 779.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.363 0.000 0.000 -142.363 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433348E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433348E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638217E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638217E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171080E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171080E-01 :DEN : DENSITY INTEGRALS = -11403.538926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36606 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836118 -3.4836118 -3.4789038 -3.4789038 -3.4730821 :EIG00006: -3.4720667 -2.0988473 -2.0987807 -2.0979289 -2.0979004 :EIG00011: -2.0977998 -2.0977998 -2.0977460 -2.0977460 -2.0965453 :EIG00016: -2.0965378 -2.0872823 -2.0826823 -1.3188385 -1.2844511 :EIG00021: -0.7669539 -0.7669539 -0.7627180 -0.7592122 -0.7592122 :EIG00026: -0.7488990 -0.4059450 -0.3169383 0.0156172 0.0182586 :EIG00031: 0.0182586 0.0391111 0.1086409 0.1086409 0.1356220 :EIG00036: 0.1762655 0.2074369 0.2074369 0.2525158 0.2775419 :EIG00041: 0.2775419 0.3559522 0.3927610 0.3950636 0.4223705 :EIG00046: 0.4223705 0.4389200 0.5192140 0.6255681 0.6255681 :EIG00051: 0.6770818 0.6781889 0.7128924 0.7232850 0.8581529 :EIG00056: 0.8863063 0.9141345 0.9264536 0.9314996 0.9534442 :EIG00061: 0.9534442 0.9553362 0.9752231 0.9752231 1.0668286 :EIG00066: 1.0668286 1.0899984 1.1743860 1.2648277 1.2648277 :EIG00071: 1.2708143 1.3248025 1.4001415 1.4472810 1.4522830 :EIG00076: 1.4522830 1.4640514 1.4640514 1.5430117 1.6150156 :EIG00081: 1.6231907 1.7366703 1.7366703 1.7551996 1.8074310 :EIG00086: 1.8136801 1.8136801 1.8223041 1.8753136 1.9959411 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200653 0.240839 2.00000000 :BAN00039: 39 0.215598 0.297563 2.00000000 :BAN00040: 40 0.234443 0.297563 2.00000000 :BAN00041: 41 0.267151 0.324523 2.00000000 :BAN00042: 42 0.298343 0.357633 2.00000000 :BAN00043: 43 0.304952 0.395062 2.00000000 :BAN00044: 44 0.304952 0.399596 2.00000000 :BAN00045: 45 0.357533 0.422549 1.93165794 :BAN00046: 46 0.358726 0.422549 1.90211845 :BAN00047: 47 0.379258 0.521354 0.08627703 :BAN00048: 48 0.379258 0.534122 0.07993444 :BAN00049: 49 0.464533 0.625568 0.00000000 :BAN00050: 50 0.464533 0.625568 0.00000000 :BAN00051: 51 0.662018 0.781357 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712892 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053016 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2686 1.1751 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.958226 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773519 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807155 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496706 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616164 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158153829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378863287 Ry :2S 001: 2S -59.303423626 Ry :2PP001: 2P* -51.005611157 Ry :2P 001: 2P -50.088190419 Ry :3S 001: 3S -5.971997493 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.044 0.000 0.000 -604.044 :1S 002: 1S -860.201301464 Ry :2S 002: 2S -108.334385376 Ry :2PP002: 2P* -96.690844575 Ry :2P 002: 2P -94.003572519 Ry :3S 002: 3S -13.091711165 Ry :3PP002: 3P* -9.180682208 Ry :3P 002: 3P -8.811642739 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.065 0.000 0.000 144.065 :1S 003: 1S -1169.979378593 Ry :2S 003: 2S -157.590187093 Ry :2PP003: 2P* -143.328424309 Ry :2P 003: 2P -138.300416800 Ry :3S 003: 3S -23.588887017 Ry :3PP003: 3P* -18.410108621 Ry :3P 003: 3P -17.639340551 Ry :3DD003: 3D* -8.552513516 Ry :3D 003: 3D -8.418017689 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733457856 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946942 0.000000 14883.123781 14889.070723 :RTO002: 2 38.931623 0.000000 34991.547703 35030.479325 :RTO003: 3 135.808563 0.000000 59854.015079 59989.823643 :RTO004: 4 23.399067 0.000000 439.210902 462.609968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178426 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380324 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379593 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002838 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000595 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0006792 for atom 1 spin 1) 0.0002618 :BIG check (qbig,qrms,qtot) 0.226D-03 0.261D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0001371 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003579 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 34.4002 Expected 0.9449 Next 0.0207 All 40.8769 :INFO : Bounds 0.529D-01 0.200D+00 0.484D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.531 RED 34.400 PRED 0.945 NEXT 0.021 :INFO : DMIXM and Projections 0.529D-01 0.207D-01 :DIRP : |BROYD|= 0.526D-04 |PRATT|= 0.127D-03 ANGLE= 64.3 DEGREES :DIRB : |BROYD|= 0.228D-03 |PRATT|= 0.804D-03 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175485 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379587 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.113 0.000 0.000 175.113 partial forces :FOR003: 3.ATOM 1.702 0.000 0.000 1.702 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.113 partial forces :FCA003: 3.ATOM 0.000 0.000 1.702 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.113000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.702000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.70986 *10**21 V / m**2 V20 TOT/SRF= 0.61476 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35493 0.00000 0.00000 -0.35493 0.00000 0.00000 0.00000 -0.35493 0.00000 0.00000 -0.35493 0.00000 0.00000 0.00000 0.70986 0.00000 0.00000 0.70986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79776 *10**21 V / m**2 V20 TOT/SRF= -2.42293 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39888 0.00000 0.00000 1.39888 0.00000 0.00000 0.00000 1.39888 0.00000 0.00000 1.39888 0.00000 0.00000 0.00000 -2.79776 0.00000 0.00000 -2.79776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.84013 *10**21 V / m**2 V20 TOT/SRF= -1.59360 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92007 0.00000 0.00000 0.92007 0.00000 0.00000 0.00000 0.92007 0.00000 0.00000 0.92007 0.00000 0.00000 0.00000 -1.84013 0.00000 0.00000 -1.84013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68001 *10**21 V / m**2 V20 TOT/SRF= 1.45493 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 1.68001 0.00000 0.00000 1.68001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.196 0.000 0.000 779.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.353 0.000 0.000 -142.353 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638214E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638214E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171081E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171081E-01 :DEN : DENSITY INTEGRALS = -11403.538884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36606 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836133 -3.4836133 -3.4789053 -3.4789053 -3.4730882 :EIG00006: -3.4720728 -2.0988476 -2.0987810 -2.0979292 -2.0979007 :EIG00011: -2.0978001 -2.0978001 -2.0977463 -2.0977463 -2.0965456 :EIG00016: -2.0965381 -2.0872817 -2.0826816 -1.3188372 -1.2844498 :EIG00021: -0.7669531 -0.7669531 -0.7627176 -0.7592114 -0.7592114 :EIG00026: -0.7488986 -0.4059456 -0.3169385 0.0156183 0.0182598 :EIG00031: 0.0182598 0.0391125 0.1086422 0.1086422 0.1356212 :EIG00036: 0.1762650 0.2074342 0.2074342 0.2525148 0.2775401 :EIG00041: 0.2775401 0.3559481 0.3927581 0.3950626 0.4223676 :EIG00046: 0.4223676 0.4389190 0.5192141 0.6255666 0.6255666 :EIG00051: 0.6770812 0.6781889 0.7128923 0.7232844 0.8581533 :EIG00056: 0.8863072 0.9141350 0.9264545 0.9314983 0.9534444 :EIG00061: 0.9534444 0.9553366 0.9752232 0.9752232 1.0668290 :EIG00066: 1.0668290 1.0899977 1.1743862 1.2648281 1.2648281 :EIG00071: 1.2708143 1.3248034 1.4001409 1.4472804 1.4522820 :EIG00076: 1.4522820 1.4640517 1.4640517 1.5430108 1.6150153 :EIG00081: 1.6231907 1.7366702 1.7366702 1.7551998 1.8074312 :EIG00086: 1.8136802 1.8136802 1.8223039 1.8753129 1.9959417 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200652 0.240839 2.00000000 :BAN00039: 39 0.215596 0.297561 2.00000000 :BAN00040: 40 0.234441 0.297561 2.00000000 :BAN00041: 41 0.267150 0.324521 2.00000000 :BAN00042: 42 0.298340 0.357629 2.00000000 :BAN00043: 43 0.304950 0.395061 2.00000000 :BAN00044: 44 0.304950 0.399593 2.00000000 :BAN00045: 45 0.357530 0.422546 1.93166458 :BAN00046: 46 0.358722 0.422546 1.90212494 :BAN00047: 47 0.379254 0.521353 0.08627733 :BAN00048: 48 0.379254 0.534122 0.07993314 :BAN00049: 49 0.464531 0.625567 0.00000000 :BAN00050: 50 0.464531 0.625567 0.00000000 :BAN00051: 51 0.662018 0.781357 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712892 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053038 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2686 1.1751 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.956753 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773397 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538193 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807127 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616167 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158213882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378862395 Ry :2S 001: 2S -59.303424476 Ry :2PP001: 2P* -51.005611770 Ry :2P 001: 2P -50.088191053 Ry :3S 001: 3S -5.972000492 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.074 0.000 0.000 -604.074 :1S 002: 1S -860.201302128 Ry :2S 002: 2S -108.334385981 Ry :2PP002: 2P* -96.690845189 Ry :2P 002: 2P -94.003573131 Ry :3S 002: 3S -13.091711522 Ry :3PP002: 3P* -9.180682554 Ry :3P 002: 3P -8.811643077 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.054 0.000 0.000 144.054 :1S 003: 1S -1169.979377755 Ry :2S 003: 2S -157.590186323 Ry :2PP003: 2P* -143.328423530 Ry :2P 003: 2P -138.300416023 Ry :3S 003: 3S -23.588886303 Ry :3PP003: 3P* -18.410107907 Ry :3P 003: 3P -17.639339838 Ry :3DD003: 3D* -8.552512804 Ry :3D 003: 3D -8.418016978 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733455720 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946959 0.000000 14883.123743 14889.070703 :RTO002: 2 38.931615 0.000000 34991.547744 35030.479359 :RTO003: 3 135.808553 0.000000 59854.015068 59989.823622 :RTO004: 4 23.399063 0.000000 439.210901 462.609963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178358 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380309 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967044 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175485 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379587 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000589 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0006604 for atom 1 spin 1) 0.0002545 :BIG check (qbig,qrms,qtot) 0.220D-03 0.254D-03 0.254D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0001347 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003515 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 0.9822 Expected 0.0207 Next 0.0166 All 0.9819 :INFO : Bounds 0.539D-01 0.200D+00 0.602D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.649 RED 0.982 PRED 0.021 NEXT 0.017 :INFO : DMIXM and Projections 0.539D-01 0.166D-01 :DIRP : |BROYD|= 0.607D-04 |PRATT|= 0.130D-03 ANGLE= 119.7 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.805D-03 ANGLE= 139.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175472 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379595 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.122 0.000 0.000 175.122 partial forces :FOR003: 3.ATOM 1.701 0.000 0.000 1.701 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.122 partial forces :FCA003: 3.ATOM 0.000 0.000 1.701 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.122000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.701000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.70789 *10**21 V / m**2 V20 TOT/SRF= 0.61305 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35394 0.00000 0.00000 -0.35394 0.00000 0.00000 0.00000 -0.35394 0.00000 0.00000 -0.35394 0.00000 0.00000 0.00000 0.70789 0.00000 0.00000 0.70789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79713 *10**21 V / m**2 V20 TOT/SRF= -2.42238 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39856 0.00000 0.00000 1.39856 0.00000 0.00000 0.00000 1.39856 0.00000 0.00000 1.39856 0.00000 0.00000 0.00000 -2.79713 0.00000 0.00000 -2.79713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.84041 *10**21 V / m**2 V20 TOT/SRF= -1.59384 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92020 0.00000 0.00000 0.92020 0.00000 0.00000 0.00000 0.92020 0.00000 0.00000 0.92020 0.00000 0.00000 0.00000 -1.84041 0.00000 0.00000 -1.84041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67997 *10**21 V / m**2 V20 TOT/SRF= 1.45490 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67997 0.00000 0.00000 1.67997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.145 0.000 0.000 779.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.224 0.000 0.000 -142.224 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031365E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031365E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433467E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433467E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638204E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638204E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171078E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171078E-01 :DEN : DENSITY INTEGRALS = -11403.538685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36606 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836139 -3.4836139 -3.4789060 -3.4789060 -3.4730789 :EIG00006: -3.4720635 -2.0988461 -2.0987794 -2.0979277 -2.0978991 :EIG00011: -2.0977987 -2.0977987 -2.0977448 -2.0977448 -2.0965442 :EIG00016: -2.0965366 -2.0872831 -2.0826830 -1.3188418 -1.2844545 :EIG00021: -0.7669548 -0.7669548 -0.7627183 -0.7592131 -0.7592131 :EIG00026: -0.7488993 -0.4059442 -0.3169377 0.0156144 0.0182555 :EIG00031: 0.0182555 0.0391080 0.1086376 0.1086376 0.1356228 :EIG00036: 0.1762649 0.2074380 0.2074380 0.2525142 0.2775429 :EIG00041: 0.2775429 0.3559543 0.3927625 0.3950615 0.4223716 :EIG00046: 0.4223716 0.4389175 0.5192137 0.6255687 0.6255687 :EIG00051: 0.6770822 0.6781891 0.7128927 0.7232848 0.8581528 :EIG00056: 0.8863054 0.9141341 0.9264530 0.9315002 0.9534442 :EIG00061: 0.9534442 0.9553355 0.9752232 0.9752232 1.0668283 :EIG00066: 1.0668283 1.0899987 1.1743857 1.2648275 1.2648275 :EIG00071: 1.2708144 1.3248024 1.4001414 1.4472817 1.4522834 :EIG00076: 1.4522834 1.4640507 1.4640507 1.5430128 1.6150156 :EIG00081: 1.6231904 1.7366704 1.7366704 1.7551984 1.8074308 :EIG00086: 1.8136799 1.8136799 1.8223041 1.8753147 1.9959407 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200653 0.240840 2.00000000 :BAN00039: 39 0.215599 0.297564 2.00000000 :BAN00040: 40 0.234443 0.297564 2.00000000 :BAN00041: 41 0.267152 0.324523 2.00000000 :BAN00042: 42 0.298343 0.357635 2.00000000 :BAN00043: 43 0.304952 0.395060 2.00000000 :BAN00044: 44 0.304952 0.399597 2.00000000 :BAN00045: 45 0.357534 0.422550 1.93165898 :BAN00046: 46 0.358727 0.422550 1.90212077 :BAN00047: 47 0.379259 0.521354 0.08627974 :BAN00048: 48 0.379259 0.534122 0.07994052 :BAN00049: 49 0.464532 0.625569 0.00000000 :BAN00050: 50 0.464532 0.625569 0.00000000 :BAN00051: 51 0.662018 0.781357 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712893 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2686 1.1751 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.959885 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773505 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807138 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616138 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158183205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378870176 Ry :2S 001: 2S -59.303428612 Ry :2PP001: 2P* -51.005616451 Ry :2P 001: 2P -50.088195685 Ry :3S 001: 3S -5.971997986 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.027 0.000 0.000 -604.027 :1S 002: 1S -860.201298629 Ry :2S 002: 2S -108.334382921 Ry :2PP002: 2P* -96.690842044 Ry :2P 002: 2P -94.003569998 Ry :3S 002: 3S -13.091709922 Ry :3PP002: 3P* -9.180680973 Ry :3P 002: 3P -8.811641526 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.944 0.000 0.000 143.944 :1S 003: 1S -1169.979382854 Ry :2S 003: 2S -157.590190636 Ry :2PP003: 2P* -143.328427992 Ry :2P 003: 2P -138.300420460 Ry :3S 003: 3S -23.588888971 Ry :3PP003: 3P* -18.410110595 Ry :3P 003: 3P -17.639342489 Ry :3DD003: 3D* -8.552515528 Ry :3D 003: 3D -8.418019689 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733463598 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946932 0.000000 14883.123868 14889.070800 :RTO002: 2 38.931620 0.000000 34991.547684 35030.479304 :RTO003: 3 135.808573 0.000000 59854.015145 59989.823718 :RTO004: 4 23.399077 0.000000 439.210905 462.609982 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867862 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380322 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175472 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006803 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002842 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000586 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000284 :DIS : CHARGE DISTANCE ( 0.0006803 for atom 1 spin 1) 0.0002629 :BIG check (qbig,qrms,qtot) 0.227D-03 0.262D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001381 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003609 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 1.0260 Expected 0.0166 Next 0.0193 All 1.0268 :INFO : Bounds 0.525D-01 0.200D+00 0.519D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.698 RED 1.026 PRED 0.017 NEXT 0.019 :INFO : DMIXM and Projections 0.525D-01 0.193D-01 :DIRP : |BROYD|= 0.528D-04 |PRATT|= 0.132D-03 ANGLE= 109.3 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.805D-03 ANGLE= 113.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175457 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379593 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.118 0.000 0.000 175.118 partial forces :FOR003: 3.ATOM 1.720 0.000 0.000 1.720 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.118 partial forces :FCA003: 3.ATOM 0.000 0.000 1.720 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.118000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.720000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.70798 *10**21 V / m**2 V20 TOT/SRF= 0.61313 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35399 0.00000 0.00000 -0.35399 0.00000 0.00000 0.00000 -0.35399 0.00000 0.00000 -0.35399 0.00000 0.00000 0.00000 0.70798 0.00000 0.00000 0.70798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79842 *10**21 V / m**2 V20 TOT/SRF= -2.42350 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39921 0.00000 0.00000 1.39921 0.00000 0.00000 0.00000 1.39921 0.00000 0.00000 1.39921 0.00000 0.00000 0.00000 -2.79842 0.00000 0.00000 -2.79842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.84054 *10**21 V / m**2 V20 TOT/SRF= -1.59395 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92027 0.00000 0.00000 0.92027 0.00000 0.00000 0.00000 0.92027 0.00000 0.00000 0.92027 0.00000 0.00000 0.00000 -1.84054 0.00000 0.00000 -1.84054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67998 *10**21 V / m**2 V20 TOT/SRF= 1.45491 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67998 0.00000 0.00000 1.67998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.157 0.000 0.000 779.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.217 0.000 0.000 -142.217 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433386E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433386E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638225E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638225E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171082E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171082E-01 :DEN : DENSITY INTEGRALS = -11403.538682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36606 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836138 -3.4836138 -3.4789058 -3.4789058 -3.4730787 :EIG00006: -3.4720633 -2.0988466 -2.0987799 -2.0979282 -2.0978996 :EIG00011: -2.0977989 -2.0977989 -2.0977451 -2.0977451 -2.0965443 :EIG00016: -2.0965368 -2.0872835 -2.0826834 -1.3188416 -1.2844543 :EIG00021: -0.7669552 -0.7669552 -0.7627186 -0.7592135 -0.7592135 :EIG00026: -0.7488997 -0.4059443 -0.3169379 0.0156145 0.0182557 :EIG00031: 0.0182557 0.0391082 0.1086378 0.1086378 0.1356228 :EIG00036: 0.1762650 0.2074381 0.2074381 0.2525144 0.2775429 :EIG00041: 0.2775429 0.3559544 0.3927626 0.3950618 0.4223717 :EIG00046: 0.4223717 0.4389176 0.5192137 0.6255686 0.6255686 :EIG00051: 0.6770820 0.6781890 0.7128926 0.7232847 0.8581525 :EIG00056: 0.8863052 0.9141340 0.9264527 0.9315002 0.9534441 :EIG00061: 0.9534441 0.9553355 0.9752230 0.9752230 1.0668281 :EIG00066: 1.0668281 1.0899986 1.1743856 1.2648274 1.2648274 :EIG00071: 1.2708146 1.3248021 1.4001414 1.4472817 1.4522835 :EIG00076: 1.4522835 1.4640506 1.4640506 1.5430126 1.6150156 :EIG00081: 1.6231903 1.7366703 1.7366703 1.7551984 1.8074306 :EIG00086: 1.8136798 1.8136798 1.8223039 1.8753145 1.9959405 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200653 0.240840 2.00000000 :BAN00039: 39 0.215599 0.297564 2.00000000 :BAN00040: 40 0.234443 0.297564 2.00000000 :BAN00041: 41 0.267152 0.324523 2.00000000 :BAN00042: 42 0.298344 0.357635 2.00000000 :BAN00043: 43 0.304953 0.395060 2.00000000 :BAN00044: 44 0.304953 0.399598 2.00000000 :BAN00045: 45 0.357535 0.422550 1.93165879 :BAN00046: 46 0.358727 0.422550 1.90212062 :BAN00047: 47 0.379260 0.521354 0.08627987 :BAN00048: 48 0.379260 0.534122 0.07994071 :BAN00049: 49 0.464532 0.625569 0.00000000 :BAN00050: 50 0.464532 0.625569 0.00000000 :BAN00051: 51 0.662018 0.781357 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712893 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2686 1.1751 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.959881 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6001 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773481 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807160 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616145 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158188058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378866774 Ry :2S 001: 2S -59.303426963 Ry :2PP001: 2P* -51.005614561 Ry :2P 001: 2P -50.088193816 Ry :3S 001: 3S -5.971997819 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.032 0.000 0.000 -604.032 :1S 002: 1S -860.201299149 Ry :2S 002: 2S -108.334383305 Ry :2PP002: 2P* -96.690842446 Ry :2P 002: 2P -94.003570398 Ry :3S 002: 3S -13.091710226 Ry :3PP002: 3P* -9.180681283 Ry :3P 002: 3P -8.811641838 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.940 0.000 0.000 143.940 :1S 003: 1S -1169.979383494 Ry :2S 003: 2S -157.590191223 Ry :2PP003: 2P* -143.328428589 Ry :2P 003: 2P -138.300421055 Ry :3S 003: 3S -23.588889471 Ry :3PP003: 3P* -18.410111095 Ry :3P 003: 3P -17.639342987 Ry :3DD003: 3D* -8.552516028 Ry :3D 003: 3D -8.418020189 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733462997 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946928 0.000000 14883.123841 14889.070770 :RTO002: 2 38.931627 0.000000 34991.547670 35030.479297 :RTO003: 3 135.808577 0.000000 59854.015142 59989.823719 :RTO004: 4 23.399076 0.000000 439.210904 462.609980 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178434 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380327 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175457 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379593 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000591 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000279 :DIS : CHARGE DISTANCE ( 0.0006824 for atom 1 spin 1) 0.0002641 :BIG check (qbig,qrms,qtot) 0.227D-03 0.263D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0001392 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003620 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 1.0057 Expected 0.0193 Next 0.0163 All 1.0032 :INFO : Bounds 0.523D-01 0.200D+00 0.613D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 4.695 RED 1.006 PRED 0.019 NEXT 0.016 :INFO : DMIXM and Projections 0.523D-01 0.163D-01 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.132D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.404D-03 |PRATT|= 0.805D-03 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175519 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379606 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.125 0.000 0.000 175.125 partial forces :FOR003: 3.ATOM 1.723 0.000 0.000 1.723 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.125 partial forces :FCA003: 3.ATOM 0.000 0.000 1.723 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.125000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.723000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.71082 *10**21 V / m**2 V20 TOT/SRF= 0.61559 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35541 0.00000 0.00000 -0.35541 0.00000 0.00000 0.00000 -0.35541 0.00000 0.00000 -0.35541 0.00000 0.00000 0.00000 0.71082 0.00000 0.00000 0.71082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79572 *10**21 V / m**2 V20 TOT/SRF= -2.42117 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39786 0.00000 0.00000 1.39786 0.00000 0.00000 0.00000 1.39786 0.00000 0.00000 1.39786 0.00000 0.00000 0.00000 -2.79572 0.00000 0.00000 -2.79572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83996 *10**21 V / m**2 V20 TOT/SRF= -1.59345 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91998 0.00000 0.00000 0.91998 0.00000 0.00000 0.00000 0.91998 0.00000 0.00000 0.91998 0.00000 0.00000 0.00000 -1.83996 0.00000 0.00000 -1.83996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67999 *10**21 V / m**2 V20 TOT/SRF= 1.45491 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67999 0.00000 0.00000 1.67999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.170 0.000 0.000 779.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.469 0.000 0.000 -142.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638175E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638175E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171076E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171076E-01 :DEN : DENSITY INTEGRALS = -11403.538881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836141 -3.4836141 -3.4789061 -3.4789061 -3.4730912 :EIG00006: -3.4720757 -2.0988469 -2.0987803 -2.0979285 -2.0979000 :EIG00011: -2.0977999 -2.0977999 -2.0977461 -2.0977461 -2.0965456 :EIG00016: -2.0965380 -2.0872796 -2.0826796 -1.3188363 -1.2844488 :EIG00021: -0.7669512 -0.7669512 -0.7627157 -0.7592095 -0.7592095 :EIG00026: -0.7488966 -0.4059467 -0.3169393 0.0156191 0.0182609 :EIG00031: 0.0182609 0.0391134 0.1086431 0.1086431 0.1356198 :EIG00036: 0.1762640 0.2074330 0.2074330 0.2525140 0.2775389 :EIG00041: 0.2775389 0.3559461 0.3927564 0.3950618 0.4223660 :EIG00046: 0.4223660 0.4389185 0.5192136 0.6255657 0.6255657 :EIG00051: 0.6770813 0.6781888 0.7128925 0.7232837 0.8581540 :EIG00056: 0.8863085 0.9141353 0.9264557 0.9314980 0.9534444 :EIG00061: 0.9534444 0.9553371 0.9752240 0.9752240 1.0668294 :EIG00066: 1.0668294 1.0899980 1.1743865 1.2648281 1.2648281 :EIG00071: 1.2708133 1.3248037 1.4001404 1.4472799 1.4522817 :EIG00076: 1.4522817 1.4640521 1.4640521 1.5430097 1.6150155 :EIG00081: 1.6231909 1.7366703 1.7366703 1.7552005 1.8074318 :EIG00086: 1.8136800 1.8136800 1.8223046 1.8753124 1.9959417 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200651 0.240838 2.00000000 :BAN00039: 39 0.215595 0.297560 2.00000000 :BAN00040: 40 0.234440 0.297560 2.00000000 :BAN00041: 41 0.267149 0.324520 2.00000000 :BAN00042: 42 0.298339 0.357627 2.00000000 :BAN00043: 43 0.304949 0.395060 2.00000000 :BAN00044: 44 0.304949 0.399592 2.00000000 :BAN00045: 45 0.357528 0.422544 1.93166616 :BAN00046: 46 0.358721 0.422544 1.90212604 :BAN00047: 47 0.379252 0.521352 0.08627627 :BAN00048: 48 0.379252 0.534121 0.07993152 :BAN00049: 49 0.464530 0.625566 0.00000000 :BAN00050: 50 0.464530 0.625566 0.00000000 :BAN00051: 51 0.662019 0.781356 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712893 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2686 1.1751 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.956075 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773533 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538191 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807102 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496705 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616177 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158212090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378876097 Ry :2S 001: 2S -59.303431774 Ry :2PP001: 2P* -51.005619925 Ry :2P 001: 2P -50.088199132 Ry :3S 001: 3S -5.972001996 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.047 0.000 0.000 -604.047 :1S 002: 1S -860.201301049 Ry :2S 002: 2S -108.334385202 Ry :2PP002: 2P* -96.690844373 Ry :2P 002: 2P -94.003572321 Ry :3S 002: 3S -13.091711058 Ry :3PP002: 3P* -9.180682099 Ry :3P 002: 3P -8.811642630 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.153 0.000 0.000 144.153 :1S 003: 1S -1169.979374279 Ry :2S 003: 2S -157.590183077 Ry :2PP003: 2P* -143.328420231 Ry :2P 003: 2P -138.300412733 Ry :3S 003: 3S -23.588883734 Ry :3PP003: 3P* -18.410105328 Ry :3P 003: 3P -17.639337274 Ry :3DD003: 3D* -8.552510202 Ry :3D 003: 3D -8.418014382 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733456541 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946966 0.000000 14883.123833 14889.070799 :RTO002: 2 38.931611 0.000000 34991.547660 35030.479272 :RTO003: 3 135.808528 0.000000 59854.015083 59989.823610 :RTO004: 4 23.399068 0.000000 439.210904 462.609972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380289 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175519 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379606 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006567 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002719 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000559 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0006567 for atom 1 spin 1) 0.0002523 :BIG check (qbig,qrms,qtot) 0.219D-03 0.252D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001327 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003498 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 0.9596 Expected 0.0163 Next 0.0175 All 0.9659 :INFO : Bounds 0.542D-01 0.200D+00 0.572D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.690 RED 0.960 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.542D-01 0.175D-01 :DIRP : |BROYD|= 0.304D-04 |PRATT|= 0.130D-03 ANGLE= 136.0 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.805D-03 ANGLE= 146.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379602 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.123 0.000 0.000 175.123 partial forces :FOR003: 3.ATOM 1.684 0.000 0.000 1.684 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.123 partial forces :FCA003: 3.ATOM 0.000 0.000 1.684 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.123000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.684000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.70966 *10**21 V / m**2 V20 TOT/SRF= 0.61458 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35483 0.00000 0.00000 -0.35483 0.00000 0.00000 0.00000 -0.35483 0.00000 0.00000 -0.35483 0.00000 0.00000 0.00000 0.70966 0.00000 0.00000 0.70966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79621 *10**21 V / m**2 V20 TOT/SRF= -2.42159 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39810 0.00000 0.00000 1.39810 0.00000 0.00000 0.00000 1.39810 0.00000 0.00000 1.39810 0.00000 0.00000 0.00000 -2.79621 0.00000 0.00000 -2.79621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.84005 *10**21 V / m**2 V20 TOT/SRF= -1.59353 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92002 0.00000 0.00000 0.92002 0.00000 0.00000 0.00000 0.92002 0.00000 0.00000 0.92002 0.00000 0.00000 0.00000 -1.84005 0.00000 0.00000 -1.84005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67998 *10**21 V / m**2 V20 TOT/SRF= 1.45490 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67998 0.00000 0.00000 1.67998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.144 0.000 0.000 779.144 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.446 0.000 0.000 -142.446 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031317E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031317E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433469E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433469E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638189E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638189E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :DEN : DENSITY INTEGRALS = -11403.538816 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36606 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836142 -3.4836142 -3.4789062 -3.4789062 -3.4730864 :EIG00006: -3.4720709 -2.0988470 -2.0987804 -2.0979286 -2.0979001 :EIG00011: -2.0977999 -2.0977999 -2.0977461 -2.0977461 -2.0965455 :EIG00016: -2.0965380 -2.0872809 -2.0826808 -1.3188376 -1.2844502 :EIG00021: -0.7669525 -0.7669525 -0.7627167 -0.7592108 -0.7592108 :EIG00026: -0.7488976 -0.4059458 -0.3169388 0.0156179 0.0182596 :EIG00031: 0.0182596 0.0391121 0.1086418 0.1086418 0.1356208 :EIG00036: 0.1762643 0.2074349 0.2074349 0.2525140 0.2775404 :EIG00041: 0.2775404 0.3559493 0.3927587 0.3950616 0.4223681 :EIG00046: 0.4223681 0.4389180 0.5192135 0.6255667 0.6255667 :EIG00051: 0.6770816 0.6781889 0.7128925 0.7232840 0.8581535 :EIG00056: 0.8863074 0.9141348 0.9264546 0.9314989 0.9534443 :EIG00061: 0.9534443 0.9553367 0.9752237 0.9752237 1.0668289 :EIG00066: 1.0668289 1.0899984 1.1743862 1.2648278 1.2648278 :EIG00071: 1.2708135 1.3248031 1.4001408 1.4472806 1.4522824 :EIG00076: 1.4522824 1.4640516 1.4640516 1.5430109 1.6150156 :EIG00081: 1.6231909 1.7366703 1.7366703 1.7551999 1.8074315 :EIG00086: 1.8136799 1.8136799 1.8223044 1.8753132 1.9959413 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200652 0.240839 2.00000000 :BAN00039: 39 0.215596 0.297561 2.00000000 :BAN00040: 40 0.234441 0.297561 2.00000000 :BAN00041: 41 0.267150 0.324521 2.00000000 :BAN00042: 42 0.298340 0.357630 2.00000000 :BAN00043: 43 0.304950 0.395060 2.00000000 :BAN00044: 44 0.304950 0.399594 2.00000000 :BAN00045: 45 0.357530 0.422546 1.93166724 :BAN00046: 46 0.358723 0.422546 1.90212914 :BAN00047: 47 0.379255 0.521353 0.08628158 :BAN00048: 48 0.379255 0.534121 0.07993830 :BAN00049: 49 0.464531 0.625567 0.00000000 :BAN00050: 50 0.464531 0.625567 0.00000000 :BAN00051: 51 0.662019 0.781357 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712893 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2686 1.1751 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.957620 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773542 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538193 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807128 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496705 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616170 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158199243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378874920 Ry :2S 001: 2S -59.303431137 Ry :2PP001: 2P* -51.005619237 Ry :2P 001: 2P -50.088198449 Ry :3S 001: 3S -5.972000547 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.032 0.000 0.000 -604.032 :1S 002: 1S -860.201301134 Ry :2S 002: 2S -108.334385178 Ry :2PP002: 2P* -96.690844360 Ry :2P 002: 2P -94.003572306 Ry :3S 002: 3S -13.091711101 Ry :3PP002: 3P* -9.180682143 Ry :3P 002: 3P -8.811642676 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.134 0.000 0.000 144.134 :1S 003: 1S -1169.979376132 Ry :2S 003: 2S -157.590184820 Ry :2PP003: 2P* -143.328421995 Ry :2P 003: 2P -138.300414493 Ry :3S 003: 3S -23.588885237 Ry :3PP003: 3P* -18.410106834 Ry :3P 003: 3P -17.639338774 Ry :3DD003: 3D* -8.552511713 Ry :3D 003: 3D -8.418015890 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733457878 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946951 0.000000 14883.123852 14889.070803 :RTO002: 2 38.931617 0.000000 34991.547661 35030.479278 :RTO003: 3 135.808544 0.000000 59854.015090 59989.823634 :RTO004: 4 23.399069 0.000000 439.210904 462.609973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380303 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379602 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002770 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000572 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000249 :DIS : CHARGE DISTANCE ( 0.0006665 for atom 1 spin 1) 0.0002564 :BIG check (qbig,qrms,qtot) 0.222D-03 0.256D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001347 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003540 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 1.0137 Expected 0.0175 Next 0.0120 All 1.0122 :INFO : Bounds 0.535D-01 0.200D+00 0.834D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.683 RED 1.014 PRED 0.017 NEXT 0.012 :INFO : DMIXM and Projections 0.535D-01 0.120D-01 :DIRP : |BROYD|= 0.697D-04 |PRATT|= 0.131D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.805D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175536 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379602 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.112 0.000 0.000 175.112 partial forces :FOR003: 3.ATOM 1.688 0.000 0.000 1.688 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.112 partial forces :FCA003: 3.ATOM 0.000 0.000 1.688 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.112000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.688000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.71142 *10**21 V / m**2 V20 TOT/SRF= 0.61611 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35571 0.00000 0.00000 -0.35571 0.00000 0.00000 0.00000 -0.35571 0.00000 0.00000 -0.35571 0.00000 0.00000 0.00000 0.71142 0.00000 0.00000 0.71142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79546 *10**21 V / m**2 V20 TOT/SRF= -2.42094 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39773 0.00000 0.00000 1.39773 0.00000 0.00000 0.00000 1.39773 0.00000 0.00000 1.39773 0.00000 0.00000 0.00000 -2.79546 0.00000 0.00000 -2.79546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.84022 *10**21 V / m**2 V20 TOT/SRF= -1.59368 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92011 0.00000 0.00000 0.92011 0.00000 0.00000 0.00000 0.92011 0.00000 0.00000 0.92011 0.00000 0.00000 0.00000 -1.84022 0.00000 0.00000 -1.84022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67999 *10**21 V / m**2 V20 TOT/SRF= 1.45491 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 1.67999 0.00000 0.00000 1.67999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.245 0.000 0.000 779.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.177 0.000 0.000 -142.177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433494E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433494E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638154E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638154E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171075E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171075E-01 :DEN : DENSITY INTEGRALS = -11403.538893 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36606 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836129 -3.4836129 -3.4789048 -3.4789048 -3.4730935 :EIG00006: -3.4720781 -2.0988453 -2.0987787 -2.0979269 -2.0978983 :EIG00011: -2.0977981 -2.0977981 -2.0977442 -2.0977442 -2.0965436 :EIG00016: -2.0965361 -2.0872796 -2.0826795 -1.3188389 -1.2844516 :EIG00021: -0.7669511 -0.7669511 -0.7627155 -0.7592093 -0.7592093 :EIG00026: -0.7488966 -0.4059466 -0.3169387 0.0156171 0.0182584 :EIG00031: 0.0182584 0.0391111 0.1086404 0.1086404 0.1356201 :EIG00036: 0.1762645 0.2074322 0.2074322 0.2525148 0.2775385 :EIG00041: 0.2775385 0.3559447 0.3927557 0.3950630 0.4223654 :EIG00046: 0.4223654 0.4389198 0.5192143 0.6255659 0.6255659 :EIG00051: 0.6770814 0.6781889 0.7128928 0.7232844 0.8581543 :EIG00056: 0.8863089 0.9141359 0.9264563 0.9314973 0.9534447 :EIG00061: 0.9534447 0.9553365 0.9752242 0.9752242 1.0668297 :EIG00066: 1.0668297 1.0899973 1.1743864 1.2648286 1.2648286 :EIG00071: 1.2708142 1.3248044 1.4001406 1.4472798 1.4522814 :EIG00076: 1.4522814 1.4640519 1.4640519 1.5430094 1.6150155 :EIG00081: 1.6231901 1.7366703 1.7366703 1.7552000 1.8074315 :EIG00086: 1.8136803 1.8136803 1.8223045 1.8753123 1.9959420 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200651 0.240838 2.00000000 :BAN00039: 39 0.215594 0.297560 2.00000000 :BAN00040: 40 0.234440 0.297560 2.00000000 :BAN00041: 41 0.267149 0.324520 2.00000000 :BAN00042: 42 0.298338 0.357625 2.00000000 :BAN00043: 43 0.304949 0.395061 2.00000000 :BAN00044: 44 0.304949 0.399591 2.00000000 :BAN00045: 45 0.357527 0.422543 1.93166840 :BAN00046: 46 0.358720 0.422543 1.90212773 :BAN00047: 47 0.379251 0.521352 0.08627518 :BAN00048: 48 0.379251 0.534122 0.07992870 :BAN00049: 49 0.464530 0.625566 0.00000000 :BAN00050: 50 0.464530 0.625566 0.00000000 :BAN00051: 51 0.662019 0.781357 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712893 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2685 1.1751 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.954968 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773369 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538191 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807022 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616139 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158216449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378870277 Ry :2S 001: 2S -59.303428401 Ry :2PP001: 2P* -51.005616217 Ry :2P 001: 2P -50.088195455 Ry :3S 001: 3S -5.972001833 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.089 0.000 0.000 -604.089 :1S 002: 1S -860.201297186 Ry :2S 002: 2S -108.334382026 Ry :2PP002: 2P* -96.690841078 Ry :2P 002: 2P -94.003569042 Ry :3S 002: 3S -13.091709201 Ry :3PP002: 3P* -9.180680245 Ry :3P 002: 3P -8.811640797 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.897 0.000 0.000 143.897 :1S 003: 1S -1169.979379448 Ry :2S 003: 2S -157.590187186 Ry :2PP003: 2P* -143.328424558 Ry :2P 003: 2P -138.300417023 Ry :3S 003: 3S -23.588885299 Ry :3PP003: 3P* -18.410106927 Ry :3P 003: 3P -17.639338819 Ry :3DD003: 3D* -8.552511876 Ry :3D 003: 3D -8.418016036 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733460863 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946981 0.000000 14883.123793 14889.070775 :RTO002: 2 38.931597 0.000000 34991.547732 35030.479328 :RTO003: 3 135.808539 0.000000 59854.015137 59989.823676 :RTO004: 4 23.399077 0.000000 439.210905 462.609982 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867481 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380282 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175536 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379602 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006496 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000550 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000286 :DIS : CHARGE DISTANCE ( 0.0006496 for atom 1 spin 1) 0.0002501 :BIG check (qbig,qrms,qtot) 0.217D-03 0.249D-03 0.250D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001316 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003474 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.9790 Expected 0.0120 Next 0.0107 All 0.9812 :INFO : Bounds 0.545D-01 0.200D+00 0.935D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.679 RED 0.979 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.545D-01 0.107D-01 :DIRP : |BROYD|= 0.178D-04 |PRATT|= 0.130D-03 ANGLE= 52.1 DEGREES :DIRB : |BROYD|= 0.676D-04 |PRATT|= 0.805D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379602 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722998 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.156 0.000 0.000 175.156 partial forces :FOR003: 3.ATOM 1.720 0.000 0.000 1.720 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.156 partial forces :FCA003: 3.ATOM 0.000 0.000 1.720 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.156000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.720000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.71198 *10**21 V / m**2 V20 TOT/SRF= 0.61659 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35599 0.00000 0.00000 -0.35599 0.00000 0.00000 0.00000 -0.35599 0.00000 0.00000 -0.35599 0.00000 0.00000 0.00000 0.71198 0.00000 0.00000 0.71198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79528 *10**21 V / m**2 V20 TOT/SRF= -2.42078 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39764 0.00000 0.00000 1.39764 0.00000 0.00000 0.00000 1.39764 0.00000 0.00000 1.39764 0.00000 0.00000 0.00000 -2.79528 0.00000 0.00000 -2.79528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.84021 *10**21 V / m**2 V20 TOT/SRF= -1.59367 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92010 0.00000 0.00000 0.92010 0.00000 0.00000 0.00000 0.92010 0.00000 0.00000 0.92010 0.00000 0.00000 0.00000 -1.84021 0.00000 0.00000 -1.84021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67999 *10**21 V / m**2 V20 TOT/SRF= 1.45491 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67999 0.00000 0.00000 1.67999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.258 0.000 0.000 779.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.144 0.000 0.000 -142.144 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031192E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433497E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638148E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638148E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171075E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171075E-01 :DEN : DENSITY INTEGRALS = -11403.538874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45162 -0.76321 v5,v5c,v5x -0.36606 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836125 -3.4836125 -3.4789045 -3.4789045 -3.4730960 :EIG00006: -3.4720806 -2.0988453 -2.0987787 -2.0979269 -2.0978983 :EIG00011: -2.0977980 -2.0977980 -2.0977442 -2.0977442 -2.0965436 :EIG00016: -2.0965361 -2.0872793 -2.0826791 -1.3188385 -1.2844513 :EIG00021: -0.7669507 -0.7669507 -0.7627152 -0.7592090 -0.7592090 :EIG00026: -0.7488963 -0.4059469 -0.3169389 0.0156174 0.0182587 :EIG00031: 0.0182587 0.0391114 0.1086408 0.1086408 0.1356197 :EIG00036: 0.1762646 0.2074314 0.2074314 0.2525151 0.2775379 :EIG00041: 0.2775379 0.3559431 0.3927547 0.3950635 0.4223644 :EIG00046: 0.4223644 0.4389204 0.5192144 0.6255654 0.6255654 :EIG00051: 0.6770812 0.6781889 0.7128928 0.7232845 0.8581544 :EIG00056: 0.8863092 0.9141361 0.9264567 0.9314969 0.9534448 :EIG00061: 0.9534448 0.9553366 0.9752243 0.9752243 1.0668299 :EIG00066: 1.0668299 1.0899971 1.1743865 1.2648287 1.2648287 :EIG00071: 1.2708142 1.3248047 1.4001405 1.4472795 1.4522811 :EIG00076: 1.4522811 1.4640520 1.4640520 1.5430090 1.6150155 :EIG00081: 1.6231900 1.7366702 1.7366702 1.7552001 1.8074316 :EIG00086: 1.8136803 1.8136803 1.8223045 1.8753120 1.9959421 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200651 0.240838 2.00000000 :BAN00039: 39 0.215594 0.297559 2.00000000 :BAN00040: 40 0.234440 0.297559 2.00000000 :BAN00041: 41 0.267148 0.324520 2.00000000 :BAN00042: 42 0.298337 0.357624 2.00000000 :BAN00043: 43 0.304949 0.395062 2.00000000 :BAN00044: 44 0.304949 0.399590 2.00000000 :BAN00045: 45 0.357526 0.422542 1.93166996 :BAN00046: 46 0.358719 0.422542 1.90212885 :BAN00047: 47 0.379250 0.521352 0.08627448 :BAN00048: 48 0.379250 0.534122 0.07992671 :BAN00049: 49 0.464529 0.625565 0.00000000 :BAN00050: 50 0.464529 0.625565 0.00000000 :BAN00051: 51 0.662019 0.781356 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712893 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053057 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2685 1.1751 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1845 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.954071 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773346 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538190 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807004 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616138 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158226368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378870692 Ry :2S 001: 2S -59.303428802 Ry :2PP001: 2P* -51.005616619 Ry :2P 001: 2P -50.088195857 Ry :3S 001: 3S -5.972002404 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.095 0.000 0.000 -604.095 :1S 002: 1S -860.201296967 Ry :2S 002: 2S -108.334381907 Ry :2PP002: 2P* -96.690840943 Ry :2P 002: 2P -94.003568909 Ry :3S 002: 3S -13.091709190 Ry :3PP002: 3P* -9.180680233 Ry :3P 002: 3P -8.811640786 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.867 0.000 0.000 143.867 :1S 003: 1S -1169.979379915 Ry :2S 003: 2S -157.590187501 Ry :2PP003: 2P* -143.328424904 Ry :2P 003: 2P -138.300417364 Ry :3S 003: 3S -23.588885252 Ry :3PP003: 3P* -18.410106885 Ry :3P 003: 3P -17.639338768 Ry :3DD003: 3D* -8.552511844 Ry :3D 003: 3D -8.418016001 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733460392 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946986 0.000000 14883.123796 14889.070782 :RTO002: 2 38.931596 0.000000 34991.547747 35030.479343 :RTO003: 3 135.808536 0.000000 59854.015146 59989.823682 :RTO004: 4 23.399077 0.000000 439.210904 462.609981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380276 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379602 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002654 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000284 :DIS : CHARGE DISTANCE ( 0.0006454 for atom 1 spin 1) 0.0002484 :BIG check (qbig,qrms,qtot) 0.215D-03 0.248D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001306 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003450 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.9930 Expected 0.0107 Next 0.0050 All 0.9931 :INFO : Bounds 0.549D-01 0.200D+00 0.199D+02 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.673 RED 0.993 PRED 0.011 NEXT 0.005 :INFO : DMIXM and Projections 0.549D-01 0.502D-02 :DIRP : |BROYD|= 0.631D-04 |PRATT|= 0.130D-03 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.805D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379593 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723000 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.163 0.000 0.000 175.163 partial forces :FOR003: 3.ATOM 1.723 0.000 0.000 1.723 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.163 partial forces :FCA003: 3.ATOM 0.000 0.000 1.723 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.163000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.723000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.71423 *10**21 V / m**2 V20 TOT/SRF= 0.61855 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35712 0.00000 0.00000 -0.35712 0.00000 0.00000 0.00000 -0.35712 0.00000 0.00000 -0.35712 0.00000 0.00000 0.00000 0.71423 0.00000 0.00000 0.71423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79508 *10**21 V / m**2 V20 TOT/SRF= -2.42061 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39754 0.00000 0.00000 1.39754 0.00000 0.00000 0.00000 1.39754 0.00000 0.00000 1.39754 0.00000 0.00000 0.00000 -2.79508 0.00000 0.00000 -2.79508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.84008 *10**21 V / m**2 V20 TOT/SRF= -1.59356 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92004 0.00000 0.00000 0.92004 0.00000 0.00000 0.00000 0.92004 0.00000 0.00000 0.92004 0.00000 0.00000 0.00000 -1.84008 0.00000 0.00000 -1.84008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67996 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67996 0.00000 0.00000 1.67996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.285 0.000 0.000 779.285 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.089 0.000 0.000 -142.089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433442E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433442E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638134E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171075E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171075E-01 :DEN : DENSITY INTEGRALS = -11403.538692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45161 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45161 -0.76321 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836108 -3.4836108 -3.4789028 -3.4789028 -3.4731065 :EIG00006: -3.4720911 -2.0988464 -2.0987798 -2.0979280 -2.0978994 :EIG00011: -2.0977992 -2.0977992 -2.0977454 -2.0977454 -2.0965448 :EIG00016: -2.0965373 -2.0872787 -2.0826786 -1.3188359 -1.2844486 :EIG00021: -0.7669501 -0.7669501 -0.7627147 -0.7592084 -0.7592084 :EIG00026: -0.7488957 -0.4059481 -0.3169397 0.0156196 0.0182611 :EIG00031: 0.0182611 0.0391139 0.1086433 0.1086433 0.1356180 :EIG00036: 0.1762653 0.2074282 0.2074282 0.2525172 0.2775356 :EIG00041: 0.2775356 0.3559372 0.3927502 0.3950660 0.4223609 :EIG00046: 0.4223609 0.4389234 0.5192148 0.6255633 0.6255633 :EIG00051: 0.6770803 0.6781887 0.7128928 0.7232849 0.8581547 :EIG00056: 0.8863100 0.9141366 0.9264575 0.9314953 0.9534450 :EIG00061: 0.9534450 0.9553368 0.9752245 0.9752245 1.0668304 :EIG00066: 1.0668304 1.0899961 1.1743868 1.2648291 1.2648291 :EIG00071: 1.2708139 1.3248054 1.4001404 1.4472787 1.4522803 :EIG00076: 1.4522803 1.4640525 1.4640525 1.5430072 1.6150154 :EIG00081: 1.6231898 1.7366702 1.7366702 1.7552009 1.8074317 :EIG00086: 1.8136803 1.8136803 1.8223042 1.8753106 1.9959426 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200651 0.240838 2.00000000 :BAN00039: 39 0.215591 0.297557 2.00000000 :BAN00040: 40 0.234439 0.297557 2.00000000 :BAN00041: 41 0.267147 0.324520 2.00000000 :BAN00042: 42 0.298335 0.357618 2.00000000 :BAN00043: 43 0.304947 0.395064 2.00000000 :BAN00044: 44 0.304947 0.399586 2.00000000 :BAN00045: 45 0.357521 0.422539 1.93167378 :BAN00046: 46 0.358715 0.422539 1.90213007 :BAN00047: 47 0.379245 0.521351 0.08626968 :BAN00048: 48 0.379245 0.534122 0.07991703 :BAN00049: 49 0.464529 0.625563 0.00000000 :BAN00050: 50 0.464529 0.625563 0.00000000 :BAN00051: 51 0.662020 0.781356 0.00000000 :BAN00052: 52 0.678189 0.807570 0.00000000 :BAN00053: 53 0.712893 0.835209 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1886 0.0269 2.1229 4.3115 0.0000 1.3030 1.2685 1.1751 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1844 0.3707 0.2147 6.1144 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.950249 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1974 1.6000 0.2170 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.773355 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538189 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806967 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616151 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158276554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378873937 Ry :2S 001: 2S -59.303431858 Ry :2PP001: 2P* -51.005619718 Ry :2P 001: 2P -50.088198951 Ry :3S 001: 3S -5.972004756 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.104 0.000 0.000 -604.104 :1S 002: 1S -860.201298268 Ry :2S 002: 2S -108.334383266 Ry :2PP002: 2P* -96.690842298 Ry :2P 002: 2P -94.003570264 Ry :3S 002: 3S -13.091710384 Ry :3PP002: 3P* -9.180681416 Ry :3P 002: 3P -8.811641962 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.816 0.000 0.000 143.816 :1S 003: 1S -1169.979381495 Ry :2S 003: 2S -157.590188709 Ry :2PP003: 2P* -143.328426186 Ry :2P 003: 2P -138.300418634 Ry :3S 003: 3S -23.588885578 Ry :3PP003: 3P* -18.410107223 Ry :3P 003: 3P -17.639339085 Ry :3DD003: 3D* -8.552512202 Ry :3D 003: 3D -8.418016352 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733455444 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946998 0.000000 14883.123835 14889.070834 :RTO002: 2 38.931608 0.000000 34991.547813 35030.479420 :RTO003: 3 135.808540 0.000000 59854.015161 59989.823701 :RTO004: 4 23.399067 0.000000 439.210901 462.609968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0521882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178268 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380265 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967044 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379593 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002605 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000538 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0006322 for atom 1 spin 1) 0.0002428 :BIG check (qbig,qrms,qtot) 0.211D-03 0.243D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001271 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003346 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.533D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.9713 Expected 0.0050 Next 0.1739 All 0.9699 :INFO : Bounds 0.566D-01 0.200D+00 0.575D+00 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 5.334 RED 0.971 PRED 0.005 NEXT 0.174 :INFO : DMIXM and Projections 0.566D-01 0.174D+00 :DIRP : |BROYD|= 0.201D-02 |PRATT|= 0.148D-03 ANGLE= 36.2 DEGREES :DIRB : |BROYD|= 0.907D-02 |PRATT|= 0.808D-03 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529484 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176351 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379562 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.181 0.000 0.000 175.181 partial forces :FOR003: 3.ATOM 1.727 0.000 0.000 1.727 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.181 partial forces :FCA003: 3.ATOM 0.000 0.000 1.727 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.727000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40763E+00 :EFG001: EFG = 0.79018 *10**21 V / m**2 V20 TOT/SRF= 0.68432 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39509 0.00000 0.00000 -0.39509 0.00000 0.00000 0.00000 -0.39509 0.00000 0.00000 -0.39509 0.00000 0.00000 0.00000 0.79018 0.00000 0.00000 0.79018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78144 *10**21 V / m**2 V20 TOT/SRF= -2.40880 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39072 0.00000 0.00000 1.39072 0.00000 0.00000 0.00000 1.39072 0.00000 0.00000 1.39072 0.00000 0.00000 0.00000 -2.78144 0.00000 0.00000 -2.78144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83358 *10**21 V / m**2 V20 TOT/SRF= -1.58793 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91679 0.00000 0.00000 0.91679 0.00000 0.00000 0.00000 0.91679 0.00000 0.00000 0.91679 0.00000 0.00000 0.00000 -1.83358 0.00000 0.00000 -1.83358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68004 *10**21 V / m**2 V20 TOT/SRF= 1.45496 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68004 0.00000 0.00000 1.68004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.776 0.000 0.000 780.776 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.902 0.000 0.000 -142.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432242E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432242E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637552E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171059E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171059E-01 :DEN : DENSITY INTEGRALS = -11403.538906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45160 -0.76325 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835920 -3.4835920 -3.4788837 -3.4788837 -3.4734527 :EIG00006: -3.4724375 -2.0988652 -2.0987985 -2.0979462 -2.0979177 :EIG00011: -2.0978209 -2.0978209 -2.0977670 -2.0977670 -2.0965677 :EIG00016: -2.0965601 -2.0872244 -2.0826248 -1.3187391 -1.2843489 :EIG00021: -0.7668911 -0.7668911 -0.7626722 -0.7591496 -0.7591496 :EIG00026: -0.7488525 -0.4060000 -0.3169700 0.0157036 0.0183533 :EIG00031: 0.0183533 0.0392095 0.1087391 0.1087391 0.1355523 :EIG00036: 0.1762625 0.2073007 0.2073007 0.2525393 0.2774413 :EIG00041: 0.2774413 0.3557213 0.3925931 0.3951027 0.4222218 :EIG00046: 0.4222218 0.4389786 0.5192225 0.6254896 0.6254896 :EIG00051: 0.6770524 0.6781817 0.7128905 0.7232752 0.8581757 :EIG00056: 0.8863679 0.9141658 0.9265102 0.9314338 0.9534524 :EIG00061: 0.9534524 0.9553575 0.9752382 0.9752382 1.0668544 :EIG00066: 1.0668544 1.0899660 1.1744011 1.2648460 1.2648460 :EIG00071: 1.2708018 1.3248393 1.4001249 1.4472401 1.4522388 :EIG00076: 1.4522388 1.4640768 1.4640768 1.5429323 1.6150114 :EIG00081: 1.6231890 1.7366665 1.7366665 1.7552380 1.8074429 :EIG00086: 1.8136843 1.8136843 1.8223055 1.8752569 1.9959636 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200617 0.240805 2.00000000 :BAN00039: 39 0.215487 0.297471 2.00000000 :BAN00040: 40 0.234384 0.297471 2.00000000 :BAN00041: 41 0.267073 0.324468 2.00000000 :BAN00042: 42 0.298222 0.357400 2.00000000 :BAN00043: 43 0.304871 0.395101 2.00000000 :BAN00044: 44 0.304871 0.399440 2.00000000 :BAN00045: 45 0.357352 0.422400 1.93188262 :BAN00046: 46 0.358567 0.422400 1.90227811 :BAN00047: 47 0.379059 0.521297 0.08617611 :BAN00048: 48 0.379059 0.534118 0.07965232 :BAN00049: 49 0.464470 0.625490 0.00000000 :BAN00050: 50 0.464470 0.625490 0.00000000 :BAN00051: 51 0.662033 0.781330 0.00000000 :BAN00052: 52 0.678182 0.807561 0.00000000 :BAN00053: 53 0.712890 0.835211 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50309 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1893 0.0269 2.1229 4.3116 0.0000 1.3038 1.2675 1.1743 2.4437 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1151 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.835351 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5469 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.772199 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.805636 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496632 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616658 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159738688 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6174452412 = 26.2358877411 sum_i Sigma_oo(i)*n(i)/2= 82.3079153482 *n/2= 82.2925595372 :EORB -0.68722918614 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378933005 Ry :2S 001: 2S -59.303488065 Ry :2PP001: 2P* -51.005675648 Ry :2P 001: 2P -50.088254924 Ry :3S 001: 3S -5.972104483 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.991 0.000 0.000 -604.991 :1S 002: 1S -860.201328298 Ry :2S 002: 2S -108.334415295 Ry :2PP002: 2P* -96.690874330 Ry :2P 002: 2P -94.003602294 Ry :3S 002: 3S -13.091731713 Ry :3PP002: 3P* -9.180702487 Ry :3P 002: 3P -8.811662753 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.425 0.000 0.000 144.425 :1S 003: 1S -1169.979314345 Ry :2S 003: 2S -157.590124725 Ry :2PP003: 2P* -143.328361630 Ry :2P 003: 2P -138.300354175 Ry :3S 003: 3S -23.588827396 Ry :3PP003: 3P* -18.410048973 Ry :3P 003: 3P -17.639280967 Ry :3DD003: 3D* -8.552453848 Ry :3D 003: 3D -8.417958044 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733314909 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947763 0.000000 14883.123236 14889.070999 :RTO002: 2 38.931536 0.000000 34991.548824 35030.480360 :RTO003: 3 135.807952 0.000000 59854.014730 59989.822682 :RTO004: 4 23.398837 0.000000 439.210849 462.609685 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379538 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529484 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176351 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379562 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000357 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0000860 for atom 1 spin 1) 0.0000494 :BIG check (qbig,qrms,qtot) 0.287D-04 0.408D-04 0.494D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0000551 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0000455 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.3211 Expected 0.1739 Next 0.9945 All 0.1520 :INFO : Bounds 0.113D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.790 RED 0.321 PRED 0.174 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.126D-03 |PRATT|= 0.103D-03 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.236D-03 |PRATT|= 0.217D-03 ANGLE= 11.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379559 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723223 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.785 0.000 0.000 175.785 partial forces :FOR003: 3.ATOM 1.523 0.000 0.000 1.523 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.785 partial forces :FCA003: 3.ATOM 0.000 0.000 1.523 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.523000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.78888 *10**21 V / m**2 V20 TOT/SRF= 0.68319 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39444 0.00000 0.00000 -0.39444 0.00000 0.00000 0.00000 -0.39444 0.00000 0.00000 -0.39444 0.00000 0.00000 0.00000 0.78888 0.00000 0.00000 0.78888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78424 *10**21 V / m**2 V20 TOT/SRF= -2.41122 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39212 0.00000 0.00000 1.39212 0.00000 0.00000 0.00000 1.39212 0.00000 0.00000 1.39212 0.00000 0.00000 0.00000 -2.78424 0.00000 0.00000 -2.78424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83340 *10**21 V / m**2 V20 TOT/SRF= -1.58777 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91670 0.00000 0.00000 0.91670 0.00000 0.00000 0.00000 0.91670 0.00000 0.00000 0.91670 0.00000 0.00000 0.00000 -1.83340 0.00000 0.00000 -1.83340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68008 *10**21 V / m**2 V20 TOT/SRF= 1.45499 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68008 0.00000 0.00000 1.68008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.909 0.000 0.000 780.909 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.795 0.000 0.000 -142.795 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431921E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431921E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637558E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171066E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171066E-01 :DEN : DENSITY INTEGRALS = -11403.538820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45160 -0.76325 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835962 -3.4835962 -3.4788880 -3.4788880 -3.4734524 :EIG00006: -3.4724372 -2.0988612 -2.0987946 -2.0979423 -2.0979138 :EIG00011: -2.0978168 -2.0978168 -2.0977629 -2.0977629 -2.0965635 :EIG00016: -2.0965559 -2.0872253 -2.0826257 -1.3187480 -1.2843583 :EIG00021: -0.7668918 -0.7668918 -0.7626732 -0.7591503 -0.7591503 :EIG00026: -0.7488538 -0.4059993 -0.3169687 0.0156964 0.0183452 :EIG00031: 0.0183452 0.0392015 0.1087301 0.1087301 0.1355525 :EIG00036: 0.1762599 0.2073007 0.2073007 0.2525357 0.2774417 :EIG00041: 0.2774417 0.3557218 0.3925938 0.3950982 0.4222214 :EIG00046: 0.4222214 0.4389744 0.5192220 0.6254904 0.6254904 :EIG00051: 0.6770528 0.6781816 0.7128914 0.7232735 0.8581752 :EIG00056: 0.8863675 0.9141655 0.9265103 0.9314336 0.9534519 :EIG00061: 0.9534519 0.9553557 0.9752380 0.9752380 1.0668536 :EIG00066: 1.0668536 1.0899663 1.1743997 1.2648456 1.2648456 :EIG00071: 1.2708028 1.3248387 1.4001252 1.4472417 1.4522383 :EIG00076: 1.4522383 1.4640755 1.4640755 1.5429314 1.6150117 :EIG00081: 1.6231879 1.7366665 1.7366665 1.7552358 1.8074425 :EIG00086: 1.8136843 1.8136843 1.8223058 1.8752580 1.9959628 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200616 0.240806 2.00000000 :BAN00039: 39 0.215487 0.297470 2.00000000 :BAN00040: 40 0.234384 0.297470 2.00000000 :BAN00041: 41 0.267072 0.324465 2.00000000 :BAN00042: 42 0.298221 0.357401 2.00000000 :BAN00043: 43 0.304871 0.395096 2.00000000 :BAN00044: 44 0.304871 0.399441 2.00000000 :BAN00045: 45 0.357352 0.422400 1.93188539 :BAN00046: 46 0.358567 0.422400 1.90228101 :BAN00047: 47 0.379058 0.521297 0.08617802 :BAN00048: 48 0.379058 0.534117 0.07965558 :BAN00049: 49 0.464468 0.625490 0.00000000 :BAN00050: 50 0.464468 0.625490 0.00000000 :BAN00051: 51 0.662034 0.781330 0.00000000 :BAN00052: 52 0.678182 0.807561 0.00000000 :BAN00053: 53 0.712891 0.835211 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053651 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1891 0.0270 2.1228 4.3116 0.0000 1.3039 1.2696 1.1721 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1149 0.3392 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.826057 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5999 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.753567 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810335 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616723 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160626092 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378931330 Ry :2S 001: 2S -59.303489627 Ry :2PP001: 2P* -51.005676787 Ry :2P 001: 2P -50.088256101 Ry :3S 001: 3S -5.972107405 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.075 0.000 0.000 -605.075 :1S 002: 1S -860.201320851 Ry :2S 002: 2S -108.334408366 Ry :2PP002: 2P* -96.690867270 Ry :2P 002: 2P -94.003595251 Ry :3S 002: 3S -13.091727414 Ry :3PP002: 3P* -9.180698232 Ry :3P 002: 3P -8.811658559 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.350 0.000 0.000 144.350 :1S 003: 1S -1169.979316242 Ry :2S 003: 2S -157.590126414 Ry :2PP003: 2P* -143.328363353 Ry :2P 003: 2P -138.300355892 Ry :3S 003: 3S -23.588828728 Ry :3PP003: 3P* -18.410050308 Ry :3P 003: 3P -17.639282292 Ry :3DD003: 3D* -8.552455183 Ry :3D 003: 3D -8.417959376 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733333311 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948219 0.000000 14883.123174 14889.071393 :RTO002: 2 38.931318 0.000000 34991.548642 35030.479960 :RTO003: 3 135.807739 0.000000 59854.014772 59989.822512 :RTO004: 4 23.398875 0.000000 439.210861 462.609735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379346 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379559 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000705 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000523 :DIS : CHARGE DISTANCE ( 0.0005583 for atom 1 spin 1) 0.0001745 :BIG check (qbig,qrms,qtot) 0.186D-03 0.200D-03 0.174D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0001060 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002037 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 3.4471 Expected 0.9945 Next 0.2023 All 4.0636 :INFO : Bounds 0.503D-01 0.200D+00 0.494D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.715 RED 3.447 PRED 0.995 NEXT 0.202 :INFO : DMIXM and Projections 0.503D-01 0.202D+00 :DIRP : |BROYD|= 0.478D-04 |PRATT|= 0.971D-04 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.440D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529506 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176320 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379556 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.834 0.000 0.000 175.834 partial forces :FOR003: 3.ATOM 1.555 0.000 0.000 1.555 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.834 partial forces :FCA003: 3.ATOM 0.000 0.000 1.555 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.555000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.78811 *10**21 V / m**2 V20 TOT/SRF= 0.68252 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39405 0.00000 0.00000 -0.39405 0.00000 0.00000 0.00000 -0.39405 0.00000 0.00000 -0.39405 0.00000 0.00000 0.00000 0.78811 0.00000 0.00000 0.78811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78413 *10**21 V / m**2 V20 TOT/SRF= -2.41112 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39206 0.00000 0.00000 1.39206 0.00000 0.00000 0.00000 1.39206 0.00000 0.00000 1.39206 0.00000 0.00000 0.00000 -2.78413 0.00000 0.00000 -2.78413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83366 *10**21 V / m**2 V20 TOT/SRF= -1.58799 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91683 0.00000 0.00000 0.91683 0.00000 0.00000 0.00000 0.91683 0.00000 0.00000 0.91683 0.00000 0.00000 0.00000 -1.83366 0.00000 0.00000 -1.83366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68006 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68006 0.00000 0.00000 1.68006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.820 0.000 0.000 780.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.813 0.000 0.000 -142.813 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432048E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637584E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637584E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171066E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171066E-01 :DEN : DENSITY INTEGRALS = -11403.538600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45160 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45160 -0.76325 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835983 -3.4835983 -3.4788900 -3.4788900 -3.4734505 :EIG00006: -3.4724353 -2.0988621 -2.0987955 -2.0979432 -2.0979147 :EIG00011: -2.0978176 -2.0978176 -2.0977637 -2.0977637 -2.0965643 :EIG00016: -2.0965567 -2.0872266 -2.0826270 -1.3187462 -1.2843563 :EIG00021: -0.7668933 -0.7668933 -0.7626741 -0.7591517 -0.7591517 :EIG00026: -0.7488545 -0.4059982 -0.3169684 0.0156977 0.0183467 :EIG00031: 0.0183467 0.0392029 0.1087320 0.1087320 0.1355532 :EIG00036: 0.1762603 0.2073016 0.2073016 0.2525348 0.2774425 :EIG00041: 0.2774425 0.3557228 0.3925942 0.3950968 0.4222221 :EIG00046: 0.4222221 0.4389722 0.5192217 0.6254901 0.6254901 :EIG00051: 0.6770523 0.6781818 0.7128909 0.7232734 0.8581746 :EIG00056: 0.8863661 0.9141649 0.9265088 0.9314343 0.9534519 :EIG00061: 0.9534519 0.9553558 0.9752376 0.9752376 1.0668532 :EIG00066: 1.0668532 1.0899663 1.1743998 1.2648453 1.2648453 :EIG00071: 1.2708026 1.3248381 1.4001250 1.4472420 1.4522390 :EIG00076: 1.4522390 1.4640753 1.4640753 1.5429331 1.6150114 :EIG00081: 1.6231883 1.7366664 1.7366664 1.7552356 1.8074423 :EIG00086: 1.8136841 1.8136841 1.8223053 1.8752582 1.9959625 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200617 0.240806 2.00000000 :BAN00039: 39 0.215488 0.297472 2.00000000 :BAN00040: 40 0.234384 0.297472 2.00000000 :BAN00041: 41 0.267073 0.324465 2.00000000 :BAN00042: 42 0.298221 0.357402 2.00000000 :BAN00043: 43 0.304871 0.395095 2.00000000 :BAN00044: 44 0.304871 0.399441 2.00000000 :BAN00045: 45 0.357352 0.422401 1.93188340 :BAN00046: 46 0.358567 0.422401 1.90227930 :BAN00047: 47 0.379059 0.521296 0.08617942 :BAN00048: 48 0.379059 0.534117 0.07965789 :BAN00049: 49 0.464467 0.625490 0.00000000 :BAN00050: 50 0.464467 0.625490 0.00000000 :BAN00051: 51 0.662033 0.781330 0.00000000 :BAN00052: 52 0.678182 0.807561 0.00000000 :BAN00053: 53 0.712891 0.835210 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1891 0.0270 2.1228 4.3116 0.0000 1.3039 1.2696 1.1721 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1149 0.3392 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.827298 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5999 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.753519 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810376 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496632 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616751 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160633870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378936320 Ry :2S 001: 2S -59.303494161 Ry :2PP001: 2P* -51.005681437 Ry :2P 001: 2P -50.088260739 Ry :3S 001: 3S -5.972108363 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.019 0.000 0.000 -605.019 :1S 002: 1S -860.201322926 Ry :2S 002: 2S -108.334410110 Ry :2PP002: 2P* -96.690869075 Ry :2P 002: 2P -94.003597048 Ry :3S 002: 3S -13.091728337 Ry :3PP002: 3P* -9.180699145 Ry :3P 002: 3P -8.811659455 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.361 0.000 0.000 144.361 :1S 003: 1S -1169.979317899 Ry :2S 003: 2S -157.590128008 Ry :2PP003: 2P* -143.328364960 Ry :2P 003: 2P -138.300357497 Ry :3S 003: 3S -23.588830179 Ry :3PP003: 3P* -18.410051761 Ry :3P 003: 3P -17.639283742 Ry :3DD003: 3D* -8.552456640 Ry :3D 003: 3D -8.417960831 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733327932 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948201 0.000000 14883.123262 14889.071462 :RTO002: 2 38.931321 0.000000 34991.548692 35030.480013 :RTO003: 3 135.807759 0.000000 59854.014764 59989.822524 :RTO004: 4 23.398860 0.000000 439.210856 462.609716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861474 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527624 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379363 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529506 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379556 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000721 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000154 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000599 :DIS : CHARGE DISTANCE ( 0.0005445 for atom 1 spin 1) 0.0001730 :BIG check (qbig,qrms,qtot) 0.182D-03 0.195D-03 0.173D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15047 DISTAN 0.0001035 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0001979 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 0.9740 Expected 0.2023 Next 0.2060 All 0.9716 :INFO : Bounds 0.517D-01 0.200D+00 0.485D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.641 RED 0.974 PRED 0.202 NEXT 0.206 :INFO : DMIXM and Projections 0.517D-01 0.206D+00 :DIRP : |BROYD|= 0.774D-04 |PRATT|= 0.961D-04 ANGLE= 145.8 DEGREES :DIRB : |BROYD|= 0.346D-03 |PRATT|= 0.440D-03 ANGLE= 149.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176333 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379563 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.801 0.000 0.000 175.801 partial forces :FOR003: 3.ATOM 1.548 0.000 0.000 1.548 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.801 partial forces :FCA003: 3.ATOM 0.000 0.000 1.548 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.548000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.78842 *10**21 V / m**2 V20 TOT/SRF= 0.68279 -0.03330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39421 0.00000 0.00000 -0.39421 0.00000 0.00000 0.00000 -0.39421 0.00000 0.00000 -0.39421 0.00000 0.00000 0.00000 0.78842 0.00000 0.00000 0.78842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78449 *10**21 V / m**2 V20 TOT/SRF= -2.41144 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39225 0.00000 0.00000 1.39225 0.00000 0.00000 0.00000 1.39225 0.00000 0.00000 1.39225 0.00000 0.00000 0.00000 -2.78449 0.00000 0.00000 -2.78449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83323 *10**21 V / m**2 V20 TOT/SRF= -1.58763 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91662 0.00000 0.00000 0.91662 0.00000 0.00000 0.00000 0.91662 0.00000 0.00000 0.91662 0.00000 0.00000 0.00000 -1.83323 0.00000 0.00000 -1.83323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68009 *10**21 V / m**2 V20 TOT/SRF= 1.45500 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68009 0.00000 0.00000 1.68009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.950 0.000 0.000 780.950 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.815 0.000 0.000 -142.815 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431820E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637547E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637547E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :DEN : DENSITY INTEGRALS = -11403.538998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45161 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45161 -0.76325 v5,v5c,v5x -0.36599 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835952 -3.4835952 -3.4788869 -3.4788869 -3.4734490 :EIG00006: -3.4724339 -2.0988607 -2.0987941 -2.0979418 -2.0979133 :EIG00011: -2.0978164 -2.0978164 -2.0977625 -2.0977625 -2.0965631 :EIG00016: -2.0965556 -2.0872248 -2.0826251 -1.3187496 -1.2843600 :EIG00021: -0.7668913 -0.7668913 -0.7626729 -0.7591497 -0.7591497 :EIG00026: -0.7488535 -0.4059997 -0.3169688 0.0156952 0.0183438 :EIG00031: 0.0183438 0.0392001 0.1087285 0.1087285 0.1355527 :EIG00036: 0.1762595 0.2073016 0.2073016 0.2525358 0.2774421 :EIG00041: 0.2774421 0.3557240 0.3925956 0.3950983 0.4222225 :EIG00046: 0.4222225 0.4389750 0.5192220 0.6254915 0.6254915 :EIG00051: 0.6770535 0.6781814 0.7128918 0.7232735 0.8581755 :EIG00056: 0.8863680 0.9141656 0.9265109 0.9314339 0.9534517 :EIG00061: 0.9534517 0.9553555 0.9752381 0.9752381 1.0668536 :EIG00066: 1.0668536 1.0899667 1.1743994 1.2648456 1.2648456 :EIG00071: 1.2708029 1.3248388 1.4001254 1.4472418 1.4522383 :EIG00076: 1.4522383 1.4640754 1.4640754 1.5429309 1.6150120 :EIG00081: 1.6231877 1.7366665 1.7366665 1.7552357 1.8074425 :EIG00086: 1.8136843 1.8136843 1.8223063 1.8752585 1.9959627 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200616 0.240806 2.00000000 :BAN00039: 39 0.215488 0.297470 2.00000000 :BAN00040: 40 0.234384 0.297470 2.00000000 :BAN00041: 41 0.267073 0.324466 2.00000000 :BAN00042: 42 0.298222 0.357403 2.00000000 :BAN00043: 43 0.304872 0.395096 2.00000000 :BAN00044: 44 0.304872 0.399442 2.00000000 :BAN00045: 45 0.357353 0.422401 1.93188389 :BAN00046: 46 0.358568 0.422401 1.90228021 :BAN00047: 47 0.379060 0.521297 0.08617812 :BAN00048: 48 0.379060 0.534117 0.07965777 :BAN00049: 49 0.464469 0.625491 0.00000000 :BAN00050: 50 0.464469 0.625491 0.00000000 :BAN00051: 51 0.662034 0.781331 0.00000000 :BAN00052: 52 0.678181 0.807562 0.00000000 :BAN00053: 53 0.712892 0.835211 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1891 0.0270 2.1228 4.3116 0.0000 1.3039 1.2696 1.1721 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1149 0.3392 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.826784 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5999 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.753639 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810321 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616704 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160597455 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378927596 Ry :2S 001: 2S -59.303485754 Ry :2PP001: 2P* -51.005672894 Ry :2P 001: 2P -50.088252210 Ry :3S 001: 3S -5.972105459 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.102 0.000 0.000 -605.102 :1S 002: 1S -860.201319773 Ry :2S 002: 2S -108.334407412 Ry :2PP002: 2P* -96.690866289 Ry :2P 002: 2P -94.003594273 Ry :3S 002: 3S -13.091726943 Ry :3PP002: 3P* -9.180697770 Ry :3P 002: 3P -8.811658107 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.371 0.000 0.000 144.371 :1S 003: 1S -1169.979314875 Ry :2S 003: 2S -157.590125200 Ry :2PP003: 2P* -143.328362107 Ry :2P 003: 2P -138.300354651 Ry :3S 003: 3S -23.588827898 Ry :3PP003: 3P* -18.410049472 Ry :3P 003: 3P -17.639281465 Ry :3DD003: 3D* -8.552454336 Ry :3D 003: 3D -8.417958532 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733337399 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948224 0.000000 14883.123116 14889.071340 :RTO002: 2 38.931322 0.000000 34991.548581 35030.479903 :RTO003: 3 135.807730 0.000000 59854.014777 59989.822507 :RTO004: 4 23.398885 0.000000 439.210864 462.609749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177035 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379343 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176333 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379563 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000726 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0005714 for atom 1 spin 1) 0.0001772 :BIG check (qbig,qrms,qtot) 0.190D-03 0.204D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0001074 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002080 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 1.0442 Expected 0.2060 Next 0.1888 All 1.0502 :INFO : Bounds 0.493D-01 0.200D+00 0.530D+00 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.575 RED 1.044 PRED 0.206 NEXT 0.189 :INFO : DMIXM and Projections 0.493D-01 0.189D+00 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.936D-04 ANGLE= 32.3 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.440D-03 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729173 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.848 0.000 0.000 175.848 partial forces :FOR003: 3.ATOM 1.556 0.000 0.000 1.556 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.848 partial forces :FCA003: 3.ATOM 0.000 0.000 1.556 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.848000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.556000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.78693 *10**21 V / m**2 V20 TOT/SRF= 0.68150 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39347 0.00000 0.00000 -0.39347 0.00000 0.00000 0.00000 -0.39347 0.00000 0.00000 -0.39347 0.00000 0.00000 0.00000 0.78693 0.00000 0.00000 0.78693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78322 *10**21 V / m**2 V20 TOT/SRF= -2.41034 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39161 0.00000 0.00000 1.39161 0.00000 0.00000 0.00000 1.39161 0.00000 0.00000 1.39161 0.00000 0.00000 0.00000 -2.78322 0.00000 0.00000 -2.78322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83532 *10**21 V / m**2 V20 TOT/SRF= -1.58943 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91766 0.00000 0.00000 0.91766 0.00000 0.00000 0.00000 0.91766 0.00000 0.00000 0.91766 0.00000 0.00000 0.00000 -1.83532 0.00000 0.00000 -1.83532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.68005 *10**21 V / m**2 V20 TOT/SRF= 1.45497 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68005 0.00000 0.00000 1.68005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.747 0.000 0.000 780.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.053 0.000 0.000 -142.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432922E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432922E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637630E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637630E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171067E-01 :DEN : DENSITY INTEGRALS = -11403.537800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45158 -0.76325 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836005 -3.4836005 -3.4788924 -3.4788924 -3.4734525 :EIG00006: -3.4724374 -2.0988535 -2.0987868 -2.0979345 -2.0979060 :EIG00011: -2.0978081 -2.0978081 -2.0977542 -2.0977542 -2.0965545 :EIG00016: -2.0965469 -2.0872345 -2.0826347 -1.3187645 -1.2843754 :EIG00021: -0.7669018 -0.7669018 -0.7626796 -0.7591602 -0.7591602 :EIG00026: -0.7488604 -0.4059890 -0.3169614 0.0156827 0.0183295 :EIG00031: 0.0183295 0.0391852 0.1087136 0.1087136 0.1355592 :EIG00036: 0.1762654 0.2073052 0.2073052 0.2525371 0.2774481 :EIG00041: 0.2774481 0.3557229 0.3925940 0.3950986 0.4222250 :EIG00046: 0.4222250 0.4389703 0.5192229 0.6254911 0.6254911 :EIG00051: 0.6770506 0.6781836 0.7128891 0.7232780 0.8581718 :EIG00056: 0.8863585 0.9141622 0.9265025 0.9314359 0.9534534 :EIG00061: 0.9534534 0.9553515 0.9752359 0.9752359 1.0668510 :EIG00066: 1.0668510 1.0899639 1.1743996 1.2648451 1.2648451 :EIG00071: 1.2708063 1.3248361 1.4001271 1.4472464 1.4522420 :EIG00076: 1.4522420 1.4640717 1.4640717 1.5429417 1.6150107 :EIG00081: 1.6231869 1.7366662 1.7366662 1.7552298 1.8074409 :EIG00086: 1.8136847 1.8136847 1.8223027 1.8752600 1.9959614 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200623 0.240810 2.00000000 :BAN00039: 39 0.215492 0.297480 2.00000000 :BAN00040: 40 0.234389 0.297480 2.00000000 :BAN00041: 41 0.267078 0.324466 2.00000000 :BAN00042: 42 0.298225 0.357402 2.00000000 :BAN00043: 43 0.304873 0.395097 2.00000000 :BAN00044: 44 0.304873 0.399441 2.00000000 :BAN00045: 45 0.357353 0.422403 1.93188450 :BAN00046: 46 0.358568 0.422403 1.90227850 :BAN00047: 47 0.379059 0.521298 0.08618167 :BAN00048: 48 0.379059 0.534119 0.07965533 :BAN00049: 49 0.464466 0.625491 0.00000000 :BAN00050: 50 0.464466 0.625491 0.00000000 :BAN00051: 51 0.662030 0.781330 0.00000000 :BAN00052: 52 0.678184 0.807563 0.00000000 :BAN00053: 53 0.712889 0.835210 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053674 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1891 0.0270 2.1228 4.3116 0.0000 1.3039 1.2696 1.1721 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1149 0.3392 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.827401 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.752949 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810391 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496645 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616636 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160767359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378935574 Ry :2S 001: 2S -59.303502735 Ry :2PP001: 2P* -51.005689029 Ry :2P 001: 2P -50.088268416 Ry :3S 001: 3S -5.972111475 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.968 0.000 0.000 -604.968 :1S 002: 1S -860.201308330 Ry :2S 002: 2S -108.334396827 Ry :2PP002: 2P* -96.690855521 Ry :2P 002: 2P -94.003583530 Ry :3S 002: 3S -13.091718999 Ry :3PP002: 3P* -9.180689818 Ry :3P 002: 3P -8.811650192 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.697 0.000 0.000 143.697 :1S 003: 1S -1169.979339593 Ry :2S 003: 2S -157.590146961 Ry :2PP003: 2P* -143.328384474 Ry :2P 003: 2P -138.300376917 Ry :3S 003: 3S -23.588842583 Ry :3PP003: 3P* -18.410064253 Ry :3P 003: 3P -17.639296091 Ry :3DD003: 3D* -8.552469318 Ry :3D 003: 3D -8.417973458 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733355669 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948149 0.000000 14883.123481 14889.071630 :RTO002: 2 38.931210 0.000000 34991.548978 35030.480187 :RTO003: 3 135.807823 0.000000 59854.014843 59989.822666 :RTO004: 4 23.398906 0.000000 439.210862 462.609768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379378 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000577 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0004721 for atom 1 spin 1) 0.0001456 :BIG check (qbig,qrms,qtot) 0.157D-03 0.169D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0000883 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0001664 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.8113 Expected 0.1888 Next 0.2136 All 0.8012 :INFO : Bounds 0.615D-01 0.200D+00 0.468D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.502 RED 0.811 PRED 0.189 NEXT 0.214 :INFO : DMIXM and Projections 0.615D-01 0.214D+00 :DIRP : |BROYD|= 0.426D-03 |PRATT|= 0.945D-04 ANGLE= 35.2 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.439D-03 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379503 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729179 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.779 0.000 0.000 175.779 partial forces :FOR003: 3.ATOM 1.644 0.000 0.000 1.644 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.779 partial forces :FCA003: 3.ATOM 0.000 0.000 1.644 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.779000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.644000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.78430 *10**21 V / m**2 V20 TOT/SRF= 0.67923 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39215 0.00000 0.00000 -0.39215 0.00000 0.00000 0.00000 -0.39215 0.00000 0.00000 -0.39215 0.00000 0.00000 0.00000 0.78430 0.00000 0.00000 0.78430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78165 *10**21 V / m**2 V20 TOT/SRF= -2.40898 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39083 0.00000 0.00000 1.39083 0.00000 0.00000 0.00000 1.39083 0.00000 0.00000 1.39083 0.00000 0.00000 0.00000 -2.78165 0.00000 0.00000 -2.78165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83740 *10**21 V / m**2 V20 TOT/SRF= -1.59123 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91870 0.00000 0.00000 0.91870 0.00000 0.00000 0.00000 0.91870 0.00000 0.00000 0.91870 0.00000 0.00000 0.00000 -1.83740 0.00000 0.00000 -1.83740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68004 *10**21 V / m**2 V20 TOT/SRF= 1.45495 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68004 0.00000 0.00000 1.68004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.609 0.000 0.000 780.609 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.341 0.000 0.000 -141.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434202E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434202E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637720E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637720E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171068E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171068E-01 :DEN : DENSITY INTEGRALS = -11403.536596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.45156 -0.76326 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836105 -3.4836105 -3.4789024 -3.4789024 -3.4734562 :EIG00006: -3.4724411 -2.0988429 -2.0987763 -2.0979239 -2.0978954 :EIG00011: -2.0977966 -2.0977966 -2.0977427 -2.0977427 -2.0965427 :EIG00016: -2.0965351 -2.0872444 -2.0826445 -1.3187850 -1.2843967 :EIG00021: -0.7669127 -0.7669127 -0.7626866 -0.7591710 -0.7591710 :EIG00026: -0.7488678 -0.4059770 -0.3169527 0.0156657 0.0183102 :EIG00031: 0.0183102 0.0391652 0.1086932 0.1086932 0.1355661 :EIG00036: 0.1762697 0.2073085 0.2073085 0.2525348 0.2774543 :EIG00041: 0.2774543 0.3557214 0.3925922 0.3950947 0.4222267 :EIG00046: 0.4222267 0.4389608 0.5192233 0.6254908 0.6254908 :EIG00051: 0.6770478 0.6781860 0.7128864 0.7232813 0.8581679 :EIG00056: 0.8863486 0.9141585 0.9264939 0.9314379 0.9534549 :EIG00061: 0.9534549 0.9553467 0.9752336 0.9752336 1.0668479 :EIG00066: 1.0668479 1.0899610 1.1743995 1.2648445 1.2648445 :EIG00071: 1.2708102 1.3248331 1.4001285 1.4472519 1.4522456 :EIG00076: 1.4522456 1.4640672 1.4640672 1.5429530 1.6150096 :EIG00081: 1.6231859 1.7366658 1.7366658 1.7552225 1.8074398 :EIG00086: 1.8136853 1.8136853 1.8222994 1.8752620 1.9959600 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200629 0.240815 2.00000000 :BAN00039: 39 0.215495 0.297490 2.00000000 :BAN00040: 40 0.234393 0.297490 2.00000000 :BAN00041: 41 0.267083 0.324464 2.00000000 :BAN00042: 42 0.298226 0.357400 2.00000000 :BAN00043: 43 0.304874 0.395093 2.00000000 :BAN00044: 44 0.304874 0.399439 2.00000000 :BAN00045: 45 0.357351 0.422405 1.93188527 :BAN00046: 46 0.358566 0.422405 1.90227649 :BAN00047: 47 0.379057 0.521298 0.08618491 :BAN00048: 48 0.379057 0.534119 0.07965333 :BAN00049: 49 0.464461 0.625491 0.00000000 :BAN00050: 50 0.464461 0.625491 0.00000000 :BAN00051: 51 0.662027 0.781330 0.00000000 :BAN00052: 52 0.678186 0.807564 0.00000000 :BAN00053: 53 0.712886 0.835210 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1892 0.0269 2.1228 4.3116 0.0000 1.3039 1.2696 1.1722 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1150 0.3392 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.829310 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.752125 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810472 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496658 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616540 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161018778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378945804 Ry :2S 001: 2S -59.303523459 Ry :2PP001: 2P* -51.005708732 Ry :2P 001: 2P -50.088288204 Ry :3S 001: 3S -5.972120857 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.885 0.000 0.000 -604.885 :1S 002: 1S -860.201291695 Ry :2S 002: 2S -108.334381353 Ry :2PP002: 2P* -96.690839785 Ry :2P 002: 2P -94.003567831 Ry :3S 002: 3S -13.091707711 Ry :3PP002: 3P* -9.180678544 Ry :3P 002: 3P -8.811638988 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.071 0.000 0.000 143.071 :1S 003: 1S -1169.979362538 Ry :2S 003: 2S -157.590167341 Ry :2PP003: 2P* -143.328405381 Ry :2P 003: 2P -138.300397736 Ry :3S 003: 3S -23.588856797 Ry :3PP003: 3P* -18.410078551 Ry :3P 003: 3P -17.639310256 Ry :3DD003: 3D* -8.552483793 Ry :3D 003: 3D -8.417987886 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733386310 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948076 0.000000 14883.123828 14889.071904 :RTO002: 2 38.931058 0.000000 34991.549284 35030.480342 :RTO003: 3 135.807892 0.000000 59854.014891 59989.822783 :RTO004: 4 23.398974 0.000000 439.210869 462.609844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176599 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379394 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379503 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003511 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000369 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0003511 for atom 1 spin 1) 0.0001056 :BIG check (qbig,qrms,qtot) 0.117D-03 0.125D-03 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0000693 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001181 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 0.7482 Expected 0.2136 Next 0.2163 All 0.7134 :INFO : Bounds 0.862D-01 0.200D+00 0.462D+00 0.862D-01 :DIRM : MEMORY 8/8 RESCALE 4.409 RED 0.748 PRED 0.214 NEXT 0.216 :INFO : DMIXM and Projections 0.862D-01 0.216D+00 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.102D-03 ANGLE= 59.9 DEGREES :DIRB : |BROYD|= 0.318D-03 |PRATT|= 0.439D-03 ANGLE= 81.5 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895983 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176283 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.724 0.000 0.000 175.724 partial forces :FOR003: 3.ATOM 1.730 0.000 0.000 1.730 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.724 partial forces :FCA003: 3.ATOM 0.000 0.000 1.730 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.724000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.730000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.78174 *10**21 V / m**2 V20 TOT/SRF= 0.67701 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39087 0.00000 0.00000 -0.39087 0.00000 0.00000 0.00000 -0.39087 0.00000 0.00000 -0.39087 0.00000 0.00000 0.00000 0.78174 0.00000 0.00000 0.78174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78108 *10**21 V / m**2 V20 TOT/SRF= -2.40849 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39054 0.00000 0.00000 1.39054 0.00000 0.00000 0.00000 1.39054 0.00000 0.00000 1.39054 0.00000 0.00000 0.00000 -2.78108 0.00000 0.00000 -2.78108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83638 *10**21 V / m**2 V20 TOT/SRF= -1.59035 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91819 0.00000 0.00000 0.91819 0.00000 0.00000 0.00000 0.91819 0.00000 0.00000 0.91819 0.00000 0.00000 0.00000 -1.83638 0.00000 0.00000 -1.83638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.756 0.000 0.000 780.756 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.018 0.000 0.000 -142.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030872E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030872E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637752E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171076E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171076E-01 :DEN : DENSITY INTEGRALS = -11403.537091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836191 -3.4836191 -3.4789110 -3.4789110 -3.4734520 :EIG00006: -3.4724369 -2.0988390 -2.0987723 -2.0979201 -2.0978916 :EIG00011: -2.0977938 -2.0977938 -2.0977400 -2.0977400 -2.0965403 :EIG00016: -2.0965328 -2.0872425 -2.0826426 -1.3187876 -1.2843995 :EIG00021: -0.7669105 -0.7669105 -0.7626859 -0.7591688 -0.7591688 :EIG00026: -0.7488671 -0.4059778 -0.3169525 0.0156637 0.0183082 :EIG00031: 0.0183082 0.0391630 0.1086906 0.1086906 0.1355649 :EIG00036: 0.1762642 0.2073080 0.2073080 0.2525264 0.2774538 :EIG00041: 0.2774538 0.3557230 0.3925934 0.3950852 0.4222255 :EIG00046: 0.4222255 0.4389513 0.5192215 0.6254913 0.6254913 :EIG00051: 0.6770486 0.6781856 0.7128873 0.7232771 0.8581683 :EIG00056: 0.8863503 0.9141586 0.9264953 0.9314380 0.9534538 :EIG00061: 0.9534538 0.9553471 0.9752337 0.9752337 1.0668473 :EIG00066: 1.0668473 1.0899626 1.1743988 1.2648437 1.2648437 :EIG00071: 1.2708093 1.3248320 1.4001275 1.4472528 1.4522444 :EIG00076: 1.4522444 1.4640671 1.4640671 1.5429512 1.6150102 :EIG00081: 1.6231867 1.7366657 1.7366657 1.7552223 1.8074409 :EIG00086: 1.8136851 1.8136851 1.8223012 1.8752625 1.9959593 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240814 2.00000000 :BAN00039: 39 0.215494 0.297487 2.00000000 :BAN00040: 40 0.234390 0.297487 2.00000000 :BAN00041: 41 0.267082 0.324458 2.00000000 :BAN00042: 42 0.298223 0.357402 2.00000000 :BAN00043: 43 0.304873 0.395083 2.00000000 :BAN00044: 44 0.304873 0.399440 2.00000000 :BAN00045: 45 0.357351 0.422404 1.93188261 :BAN00046: 46 0.358565 0.422404 1.90227443 :BAN00047: 47 0.379056 0.521296 0.08618429 :BAN00048: 48 0.379056 0.534117 0.07965866 :BAN00049: 49 0.464457 0.625491 0.00000000 :BAN00050: 50 0.464457 0.625491 0.00000000 :BAN00051: 51 0.662028 0.781330 0.00000000 :BAN00052: 52 0.678186 0.807564 0.00000000 :BAN00053: 53 0.712887 0.835209 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053750 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1892 0.0269 2.1228 4.3116 0.0000 1.3039 1.2697 1.1722 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1150 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.833196 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.752249 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810570 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496663 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616545 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161075907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378950668 Ry :2S 001: 2S -59.303526533 Ry :2PP001: 2P* -51.005711964 Ry :2P 001: 2P -50.088291421 Ry :3S 001: 3S -5.972125263 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.018 0.000 0.000 -605.018 :1S 002: 1S -860.201287795 Ry :2S 002: 2S -108.334376999 Ry :2PP002: 2P* -96.690835466 Ry :2P 002: 2P -94.003563506 Ry :3S 002: 3S -13.091704361 Ry :3PP002: 3P* -9.180675244 Ry :3P 002: 3P -8.811635727 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.678 0.000 0.000 143.678 :1S 003: 1S -1169.979345799 Ry :2S 003: 2S -157.590153527 Ry :2PP003: 2P* -143.328390969 Ry :2P 003: 2P -138.300383423 Ry :3S 003: 3S -23.588849947 Ry :3PP003: 3P* -18.410071607 Ry :3P 003: 3P -17.639303464 Ry :3DD003: 3D* -8.552476654 Ry :3D 003: 3D -8.417980801 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733398101 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948093 0.000000 14883.123639 14889.071732 :RTO002: 2 38.931015 0.000000 34991.548826 35030.479841 :RTO003: 3 135.807823 0.000000 59854.014808 59989.822631 :RTO004: 4 23.399007 0.000000 439.210885 462.609892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859916 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176484 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379363 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966628 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895983 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176283 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003278 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000295 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000078 :DIS : CHARGE DISTANCE ( 0.0003278 for atom 1 spin 1) 0.0000948 :BIG check (qbig,qrms,qtot) 0.109D-03 0.117D-03 0.948D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0000653 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001158 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.9611 Expected 0.2163 Next 0.1939 All 0.9781 :INFO : Bounds 0.881D-01 0.200D+00 0.516D+00 0.881D-01 :DIRM : MEMORY 8/8 RESCALE 4.330 RED 0.961 PRED 0.216 NEXT 0.194 :INFO : DMIXM and Projections 0.881D-01 0.194D+00 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.963D-04 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.509D-03 |PRATT|= 0.438D-03 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176259 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.738 0.000 0.000 175.738 partial forces :FOR003: 3.ATOM 1.660 0.000 0.000 1.660 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.738 partial forces :FCA003: 3.ATOM 0.000 0.000 1.660 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.738000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.660000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.78064 *10**21 V / m**2 V20 TOT/SRF= 0.67605 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39032 0.00000 0.00000 -0.39032 0.00000 0.00000 0.00000 -0.39032 0.00000 0.00000 -0.39032 0.00000 0.00000 0.00000 0.78064 0.00000 0.00000 0.78064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.77960 *10**21 V / m**2 V20 TOT/SRF= -2.40720 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38980 0.00000 0.00000 1.38980 0.00000 0.00000 0.00000 1.38980 0.00000 0.00000 1.38980 0.00000 0.00000 0.00000 -2.77960 0.00000 0.00000 -2.77960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83586 *10**21 V / m**2 V20 TOT/SRF= -1.58991 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91793 0.00000 0.00000 0.91793 0.00000 0.00000 0.00000 0.91793 0.00000 0.00000 0.91793 0.00000 0.00000 0.00000 -1.83586 0.00000 0.00000 -1.83586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68015 *10**21 V / m**2 V20 TOT/SRF= 1.45505 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68015 0.00000 0.00000 1.68015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.791 0.000 0.000 780.791 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.469 0.000 0.000 -142.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434794E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434794E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637837E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637837E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :DEN : DENSITY INTEGRALS = -11403.537291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836222 -3.4836222 -3.4789142 -3.4789142 -3.4734509 :EIG00006: -3.4724358 -2.0988334 -2.0987668 -2.0979146 -2.0978861 :EIG00011: -2.0977893 -2.0977893 -2.0977354 -2.0977354 -2.0965361 :EIG00016: -2.0965286 -2.0872453 -2.0826454 -1.3187926 -1.2844045 :EIG00021: -0.7669132 -0.7669132 -0.7626889 -0.7591715 -0.7591715 :EIG00026: -0.7488700 -0.4059738 -0.3169492 0.0156596 0.0183037 :EIG00031: 0.0183037 0.0391582 0.1086858 0.1086858 0.1355664 :EIG00036: 0.1762646 0.2073101 0.2073101 0.2525253 0.2774567 :EIG00041: 0.2774567 0.3557244 0.3925939 0.3950835 0.4222267 :EIG00046: 0.4222267 0.4389483 0.5192209 0.6254924 0.6254924 :EIG00051: 0.6770481 0.6781861 0.7128869 0.7232776 0.8581668 :EIG00056: 0.8863477 0.9141570 0.9264927 0.9314392 0.9534538 :EIG00061: 0.9534538 0.9553458 0.9752326 0.9752326 1.0668460 :EIG00066: 1.0668460 1.0899629 1.1743987 1.2648427 1.2648427 :EIG00071: 1.2708098 1.3248292 1.4001288 1.4472554 1.4522452 :EIG00076: 1.4522452 1.4640661 1.4640661 1.5429539 1.6150107 :EIG00081: 1.6231875 1.7366656 1.7366656 1.7552209 1.8074414 :EIG00086: 1.8136855 1.8136855 1.8223012 1.8752629 1.9959579 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200628 0.240816 2.00000000 :BAN00039: 39 0.215496 0.297489 2.00000000 :BAN00040: 40 0.234391 0.297489 2.00000000 :BAN00041: 41 0.267084 0.324458 2.00000000 :BAN00042: 42 0.298223 0.357403 2.00000000 :BAN00043: 43 0.304873 0.395082 2.00000000 :BAN00044: 44 0.304873 0.399441 2.00000000 :BAN00045: 45 0.357351 0.422405 1.93188169 :BAN00046: 46 0.358566 0.422405 1.90227314 :BAN00047: 47 0.379056 0.521296 0.08618501 :BAN00048: 48 0.379056 0.534116 0.07966016 :BAN00049: 49 0.464456 0.625492 0.00000000 :BAN00050: 50 0.464456 0.625492 0.00000000 :BAN00051: 51 0.662027 0.781329 0.00000000 :BAN00052: 52 0.678186 0.807564 0.00000000 :BAN00053: 53 0.712887 0.835209 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053761 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1892 0.0269 2.1228 4.3116 0.0000 1.3039 1.2697 1.1722 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1150 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.834495 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818447 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.752325 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810710 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616540 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161078956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378952083 Ry :2S 001: 2S -59.303529246 Ry :2PP001: 2P* -51.005714513 Ry :2P 001: 2P -50.088293984 Ry :3S 001: 3S -5.972127382 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.092 0.000 0.000 -605.092 :1S 002: 1S -860.201282857 Ry :2S 002: 2S -108.334371368 Ry :2PP002: 2P* -96.690829903 Ry :2P 002: 2P -94.003557933 Ry :3S 002: 3S -13.091699370 Ry :3PP002: 3P* -9.180670285 Ry :3P 002: 3P -8.811630797 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.089 0.000 0.000 144.089 :1S 003: 1S -1169.979339339 Ry :2S 003: 2S -157.590148951 Ry :2PP003: 2P* -143.328386004 Ry :2P 003: 2P -138.300378523 Ry :3S 003: 3S -23.588849906 Ry :3PP003: 3P* -18.410071503 Ry :3P 003: 3P -17.639303457 Ry :3DD003: 3D* -8.552476415 Ry :3D 003: 3D -8.417980597 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733408068 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948074 0.000000 14883.123512 14889.071587 :RTO002: 2 38.930938 0.000000 34991.548484 35030.479422 :RTO003: 3 135.807818 0.000000 59854.014779 59989.822597 :RTO004: 4 23.399025 0.000000 439.210895 462.609920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176378 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379373 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176259 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000109 :DIS : CHARGE DISTANCE ( 0.0002870 for atom 1 spin 1) 0.0000832 :BIG check (qbig,qrms,qtot) 0.957D-04 0.102D-03 0.832D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0000563 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001031 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.8764 Expected 0.1939 Next 0.1292 All 0.8891 :INFO : Bounds 0.991D-01 0.200D+00 0.774D+00 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 4.262 RED 0.876 PRED 0.194 NEXT 0.129 :INFO : DMIXM and Projections 0.991D-01 0.129D+00 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.919D-04 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.448D-02 |PRATT|= 0.438D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379438 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729196 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.699 0.000 0.000 175.699 partial forces :FOR003: 3.ATOM 1.620 0.000 0.000 1.620 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.699 partial forces :FCA003: 3.ATOM 0.000 0.000 1.620 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.699000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.620000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.77699 *10**21 V / m**2 V20 TOT/SRF= 0.67289 -0.03318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38849 0.00000 0.00000 -0.38849 0.00000 0.00000 0.00000 -0.38849 0.00000 0.00000 -0.38849 0.00000 0.00000 0.00000 0.77699 0.00000 0.00000 0.77699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77236 *10**21 V / m**2 V20 TOT/SRF= -2.40093 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38618 0.00000 0.00000 1.38618 0.00000 0.00000 0.00000 1.38618 0.00000 0.00000 1.38618 0.00000 0.00000 0.00000 -2.77236 0.00000 0.00000 -2.77236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83812 *10**21 V / m**2 V20 TOT/SRF= -1.59186 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91906 0.00000 0.00000 0.91906 0.00000 0.00000 0.00000 0.91906 0.00000 0.00000 0.91906 0.00000 0.00000 0.00000 -1.83812 0.00000 0.00000 -1.83812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68021 *10**21 V / m**2 V20 TOT/SRF= 1.45511 0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68021 0.00000 0.00000 1.68021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.404 0.000 0.000 780.404 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.632 0.000 0.000 -142.632 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029644E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029644E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438722E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438722E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638359E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638359E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171120E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171120E-01 :DEN : DENSITY INTEGRALS = -11403.535025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45151 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21479 -0.45151 -0.76328 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59168 v5,v5c,v5x 0.19305 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836430 -3.4836430 -3.4789353 -3.4789353 -3.4734662 :EIG00006: -3.4724512 -2.0988092 -2.0987426 -2.0978906 -2.0978621 :EIG00011: -2.0977663 -2.0977663 -2.0977124 -2.0977124 -2.0965136 :EIG00016: -2.0965061 -2.0872740 -2.0826741 -1.3188219 -1.2844341 :EIG00021: -0.7669431 -0.7669431 -0.7627123 -0.7592015 -0.7592015 :EIG00026: -0.7488931 -0.4059419 -0.3169267 0.0156344 0.0182753 :EIG00031: 0.0182753 0.0391282 0.1086572 0.1086572 0.1355811 :EIG00036: 0.1762791 0.2073201 0.2073201 0.2525258 0.2774746 :EIG00041: 0.2774746 0.3557192 0.3925863 0.3950801 0.4222313 :EIG00046: 0.4222313 0.4389307 0.5192205 0.6254906 0.6254906 :EIG00051: 0.6770386 0.6781917 0.7128791 0.7232879 0.8581541 :EIG00056: 0.8863205 0.9141451 0.9264670 0.9314457 0.9534569 :EIG00061: 0.9534569 0.9553354 0.9752245 0.9752245 1.0668370 :EIG00066: 1.0668370 1.0899572 1.1743997 1.2648385 1.2648385 :EIG00071: 1.2708158 1.3248141 1.4001351 1.4472713 1.4522546 :EIG00076: 1.4522546 1.4640569 1.4640569 1.5429829 1.6150090 :EIG00081: 1.6231897 1.7366645 1.7366645 1.7552075 1.8074399 :EIG00086: 1.8136870 1.8136870 1.8222928 1.8752649 1.9959502 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200646 0.240831 2.00000000 :BAN00039: 39 0.215506 0.297515 2.00000000 :BAN00040: 40 0.234402 0.297515 2.00000000 :BAN00041: 41 0.267100 0.324455 2.00000000 :BAN00042: 42 0.298229 0.357398 2.00000000 :BAN00043: 43 0.304872 0.395078 2.00000000 :BAN00044: 44 0.304872 0.399434 2.00000000 :BAN00045: 45 0.357347 0.422410 1.93188506 :BAN00046: 46 0.358560 0.422410 1.90226894 :BAN00047: 47 0.379050 0.521295 0.08619341 :BAN00048: 48 0.379050 0.534117 0.07965259 :BAN00049: 49 0.464445 0.625491 0.00000000 :BAN00050: 50 0.464445 0.625491 0.00000000 :BAN00051: 51 0.662015 0.781326 0.00000000 :BAN00052: 52 0.678192 0.807565 0.00000000 :BAN00053: 53 0.712879 0.835206 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3039 1.2697 1.1723 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.836255 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818382 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.751223 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811376 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496675 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616532 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161472315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378982574 Ry :2S 001: 2S -59.303579506 Ry :2PP001: 2P* -51.005762885 Ry :2P 001: 2P -50.088342510 Ry :3S 001: 3S -5.972150503 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.021 0.000 0.000 -605.021 :1S 002: 1S -860.201259920 Ry :2S 002: 2S -108.334345858 Ry :2PP002: 2P* -96.690804625 Ry :2P 002: 2P -94.003532623 Ry :3S 002: 3S -13.091676112 Ry :3PP002: 3P* -9.180647076 Ry :3P 002: 3P -8.811607657 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.265 0.000 0.000 144.265 :1S 003: 1S -1169.979367534 Ry :2S 003: 2S -157.590177459 Ry :2PP003: 2P* -143.328414427 Ry :2P 003: 2P -138.300406959 Ry :3S 003: 3S -23.588879448 Ry :3PP003: 3P* -18.410101022 Ry :3P 003: 3P -17.639332991 Ry :3DD003: 3D* -8.552505869 Ry :3D 003: 3D -8.418010056 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733442275 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947851 0.000000 14883.123865 14889.071716 :RTO002: 2 38.930532 0.000000 34991.548143 35030.478675 :RTO003: 3 135.808032 0.000000 59854.014870 59989.822902 :RTO004: 4 23.399046 0.000000 439.210902 462.609948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175730 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379504 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379438 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000365 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000107 :DIS : CHARGE DISTANCE ( 0.0000672 for atom 1 spin 1) 0.0000309 :BIG check (qbig,qrms,qtot) 0.224D-04 0.275D-04 0.309D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0000272 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000283 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.3931 Expected 0.1292 Next 0.3584 All 0.2860 :INFO : Bounds 0.200D+00 0.200D+00 0.279D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.049 RED 0.393 PRED 0.129 NEXT 0.358 :INFO : DMIXM and Projections 0.200D+00 0.358D+00 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.851D-04 ANGLE= 87.5 DEGREES :DIRB : |BROYD|= 0.426D-03 |PRATT|= 0.252D-03 ANGLE= 126.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176001 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379442 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.383 0.000 0.000 175.383 partial forces :FOR003: 3.ATOM 1.633 0.000 0.000 1.633 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.383 partial forces :FCA003: 3.ATOM 0.000 0.000 1.633 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.383000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.633000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.77718 *10**21 V / m**2 V20 TOT/SRF= 0.67306 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38859 0.00000 0.00000 -0.38859 0.00000 0.00000 0.00000 -0.38859 0.00000 0.00000 -0.38859 0.00000 0.00000 0.00000 0.77718 0.00000 0.00000 0.77718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.77348 *10**21 V / m**2 V20 TOT/SRF= -2.40190 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38674 0.00000 0.00000 1.38674 0.00000 0.00000 0.00000 1.38674 0.00000 0.00000 1.38674 0.00000 0.00000 0.00000 -2.77348 0.00000 0.00000 -2.77348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83833 *10**21 V / m**2 V20 TOT/SRF= -1.59204 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91917 0.00000 0.00000 0.91917 0.00000 0.00000 0.00000 0.91917 0.00000 0.00000 0.91917 0.00000 0.00000 0.00000 -1.83833 0.00000 0.00000 -1.83833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68024 *10**21 V / m**2 V20 TOT/SRF= 1.45513 0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 1.68024 0.00000 0.00000 1.68024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.443 0.000 0.000 780.443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.548 0.000 0.000 -142.548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438888E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638431E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638431E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171127E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171127E-01 :DEN : DENSITY INTEGRALS = -11403.534485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45151 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21479 -0.45151 -0.76328 v5,v5c,v5x -0.36604 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59168 v5,v5c,v5x 0.19305 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836465 -3.4836465 -3.4789388 -3.4789388 -3.4734708 :EIG00006: -3.4724558 -2.0988133 -2.0987467 -2.0978947 -2.0978662 :EIG00011: -2.0977702 -2.0977702 -2.0977164 -2.0977164 -2.0965175 :EIG00016: -2.0965100 -2.0872747 -2.0826748 -1.3188191 -1.2844311 :EIG00021: -0.7669439 -0.7669439 -0.7627129 -0.7592023 -0.7592023 :EIG00026: -0.7488936 -0.4059426 -0.3169279 0.0156365 0.0182778 :EIG00031: 0.0182778 0.0391307 0.1086600 0.1086600 0.1355801 :EIG00036: 0.1762786 0.2073181 0.2073181 0.2525237 0.2774730 :EIG00041: 0.2774730 0.3557161 0.3925835 0.3950780 0.4222292 :EIG00046: 0.4222292 0.4389276 0.5192199 0.6254882 0.6254882 :EIG00051: 0.6770377 0.6781914 0.7128788 0.7232869 0.8581534 :EIG00056: 0.8863199 0.9141446 0.9264662 0.9314451 0.9534565 :EIG00061: 0.9534565 0.9553351 0.9752242 0.9752242 1.0668365 :EIG00066: 1.0668365 1.0899565 1.1743997 1.2648379 1.2648379 :EIG00071: 1.2708154 1.3248130 1.4001341 1.4472707 1.4522543 :EIG00076: 1.4522543 1.4640564 1.4640564 1.5429828 1.6150086 :EIG00081: 1.6231898 1.7366642 1.7366642 1.7552076 1.8074396 :EIG00086: 1.8136865 1.8136865 1.8222923 1.8752641 1.9959489 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200645 0.240830 2.00000000 :BAN00039: 39 0.215505 0.297514 2.00000000 :BAN00040: 40 0.234400 0.297514 2.00000000 :BAN00041: 41 0.267098 0.324453 2.00000000 :BAN00042: 42 0.298226 0.357395 2.00000000 :BAN00043: 43 0.304871 0.395076 2.00000000 :BAN00044: 44 0.304871 0.399431 2.00000000 :BAN00045: 45 0.357344 0.422408 1.93188687 :BAN00046: 46 0.358557 0.422408 1.90226993 :BAN00047: 47 0.379047 0.521293 0.08619300 :BAN00048: 48 0.379047 0.534116 0.07965019 :BAN00049: 49 0.464442 0.625488 0.00000000 :BAN00050: 50 0.464442 0.625488 0.00000000 :BAN00051: 51 0.662014 0.781325 0.00000000 :BAN00052: 52 0.678191 0.807565 0.00000000 :BAN00053: 53 0.712879 0.835205 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3039 1.2697 1.1723 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.835839 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.751083 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811431 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616572 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161616211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378985206 Ry :2S 001: 2S -59.303584153 Ry :2PP001: 2P* -51.005767288 Ry :2P 001: 2P -50.088346933 Ry :3S 001: 3S -5.972154662 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.057 0.000 0.000 -605.057 :1S 002: 1S -860.201266919 Ry :2S 002: 2S -108.334351772 Ry :2PP002: 2P* -96.690810712 Ry :2P 002: 2P -94.003538686 Ry :3S 002: 3S -13.091680257 Ry :3PP002: 3P* -9.180651213 Ry :3P 002: 3P -8.811611765 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.199 0.000 0.000 144.199 :1S 003: 1S -1169.979371507 Ry :2S 003: 2S -157.590180721 Ry :2PP003: 2P* -143.328417822 Ry :2P 003: 2P -138.300410332 Ry :3S 003: 3S -23.588881263 Ry :3PP003: 3P* -18.410102854 Ry :3P 003: 3P -17.639334791 Ry :3DD003: 3D* -8.552507731 Ry :3D 003: 3D -8.418011907 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436058 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947838 0.000000 14883.123845 14889.071683 :RTO002: 2 38.930574 0.000000 34991.548044 35030.478618 :RTO003: 3 135.808041 0.000000 59854.014977 59989.823019 :RTO004: 4 23.399030 0.000000 439.210899 462.609929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175721 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379506 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176001 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379442 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0000950 for atom 1 spin 1) 0.0000340 :BIG check (qbig,qrms,qtot) 0.317D-04 0.354D-04 0.340D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15040 DISTAN 0.0000280 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000385 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.2064 Expected 0.3584 Next 0.1460 All 1.3233 :INFO : Bounds 0.151D+00 0.200D+00 0.685D+00 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 4.223 RED 1.206 PRED 0.358 NEXT 0.146 :INFO : DMIXM and Projections 0.151D+00 0.146D+00 :DIRP : |BROYD|= 0.384D-03 |PRATT|= 0.692D-04 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.254D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729223 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.386 0.000 0.000 175.386 partial forces :FOR003: 3.ATOM 1.651 0.000 0.000 1.651 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.386 partial forces :FCA003: 3.ATOM 0.000 0.000 1.651 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.386000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.651000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77842 *10**21 V / m**2 V20 TOT/SRF= 0.67413 -0.03320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38921 0.00000 0.00000 -0.38921 0.00000 0.00000 0.00000 -0.38921 0.00000 0.00000 -0.38921 0.00000 0.00000 0.00000 0.77842 0.00000 0.00000 0.77842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77965 *10**21 V / m**2 V20 TOT/SRF= -2.40725 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38982 0.00000 0.00000 1.38982 0.00000 0.00000 0.00000 1.38982 0.00000 0.00000 1.38982 0.00000 0.00000 0.00000 -2.77965 0.00000 0.00000 -2.77965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83774 *10**21 V / m**2 V20 TOT/SRF= -1.59153 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91887 0.00000 0.00000 0.91887 0.00000 0.00000 0.00000 0.91887 0.00000 0.00000 0.91887 0.00000 0.00000 0.00000 -1.83774 0.00000 0.00000 -1.83774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68030 *10**21 V / m**2 V20 TOT/SRF= 1.45518 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68030 0.00000 0.00000 1.68030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.644 0.000 0.000 780.644 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.213 0.000 0.000 -142.213 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030495E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030495E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437316E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638332E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638332E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171126E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171126E-01 :DEN : DENSITY INTEGRALS = -11403.534912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45153 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45153 -0.76327 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836369 -3.4836369 -3.4789291 -3.4789291 -3.4734628 :EIG00006: -3.4724477 -2.0988267 -2.0987600 -2.0979081 -2.0978795 :EIG00011: -2.0977828 -2.0977828 -2.0977289 -2.0977289 -2.0965297 :EIG00016: -2.0965222 -2.0872658 -2.0826659 -1.3188091 -1.2844210 :EIG00021: -0.7669345 -0.7669345 -0.7627057 -0.7591929 -0.7591929 :EIG00026: -0.7488866 -0.4059548 -0.3169372 0.0156449 0.0182874 :EIG00031: 0.0182874 0.0391409 0.1086697 0.1086697 0.1355751 :EIG00036: 0.1762745 0.2073157 0.2073157 0.2525252 0.2774669 :EIG00041: 0.2774669 0.3557201 0.3925876 0.3950816 0.4222293 :EIG00046: 0.4222293 0.4389358 0.5192197 0.6254890 0.6254890 :EIG00051: 0.6770413 0.6781887 0.7128817 0.7232841 0.8581571 :EIG00056: 0.8863286 0.9141481 0.9264744 0.9314431 0.9534550 :EIG00061: 0.9534550 0.9553374 0.9752267 0.9752267 1.0668390 :EIG00066: 1.0668390 1.0899583 1.1743988 1.2648386 1.2648386 :EIG00071: 1.2708136 1.3248165 1.4001319 1.4472649 1.4522511 :EIG00076: 1.4522511 1.4640585 1.4640585 1.5429724 1.6150095 :EIG00081: 1.6231883 1.7366645 1.7366645 1.7552122 1.8074392 :EIG00086: 1.8136853 1.8136853 1.8222948 1.8752635 1.9959494 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240824 2.00000000 :BAN00039: 39 0.215502 0.297506 2.00000000 :BAN00040: 40 0.234397 0.297506 2.00000000 :BAN00041: 41 0.267093 0.324456 2.00000000 :BAN00042: 42 0.298227 0.357399 2.00000000 :BAN00043: 43 0.304871 0.395080 2.00000000 :BAN00044: 44 0.304871 0.399435 2.00000000 :BAN00045: 45 0.357347 0.422408 1.93188415 :BAN00046: 46 0.358561 0.422408 1.90227063 :BAN00047: 47 0.379052 0.521294 0.08619061 :BAN00048: 48 0.379052 0.534116 0.07965461 :BAN00049: 49 0.464448 0.625489 0.00000000 :BAN00050: 50 0.464448 0.625489 0.00000000 :BAN00051: 51 0.662019 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712882 0.835206 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053828 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1893 0.0269 2.1228 4.3116 0.0000 1.3039 1.2697 1.1722 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1151 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.835297 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818415 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.751469 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.811229 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616577 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161541634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6492549956 = 26.2401681821 sum_i Sigma_oo(i)*n(i)/2= 82.334696556 *n/2= 82.3595938921 :EORB -0.692407107354 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378965097 Ry :2S 001: 2S -59.303560065 Ry :2PP001: 2P* -51.005743416 Ry :2P 001: 2P -50.088323047 Ry :3S 001: 3S -5.972144172 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.131 0.000 0.000 -605.131 :1S 002: 1S -860.201282217 Ry :2S 002: 2S -108.334366900 Ry :2PP002: 2P* -96.690825923 Ry :2P 002: 2P -94.003553886 Ry :3S 002: 3S -13.091693130 Ry :3PP002: 3P* -9.180664077 Ry :3P 002: 3P -8.811624587 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.917 0.000 0.000 143.917 :1S 003: 1S -1169.979369373 Ry :2S 003: 2S -157.590177001 Ry :2PP003: 2P* -143.328414412 Ry :2P 003: 2P -138.300406870 Ry :3S 003: 3S -23.588874142 Ry :3PP003: 3P* -18.410095776 Ry :3P 003: 3P -17.639327640 Ry :3DD003: 3D* -8.552500742 Ry :3D 003: 3D -8.418004892 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423262 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947896 0.000000 14883.123594 14889.071490 :RTO002: 2 38.930789 0.000000 34991.547935 35030.478724 :RTO003: 3 135.807985 0.000000 59854.015145 59989.823130 :RTO004: 4 23.399018 0.000000 439.210896 462.609914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176060 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379475 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000008 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000298 for atom 1 spin 1) 0.0000104 :BIG check (qbig,qrms,qtot) 0.993D-05 0.110D-04 0.104D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0000062 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000076 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.2106 Expected 0.1460 Next 0.5639 All 0.2003 :INFO : Bounds 0.302D+00 0.200D+00 0.177D+00 0.177D+00 :DIRM : MEMORY 8/8 RESCALE 4.113 RED 0.211 PRED 0.146 NEXT 0.564 :INFO : DMIXM and Projections 0.177D+00 0.564D+00 :DIRP : |BROYD|= 0.223D-04 |PRATT|= 0.176D-04 ANGLE= 41.1 DEGREES :DIRB : |BROYD|= 0.732D-04 |PRATT|= 0.595D-04 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.513 0.000 0.000 175.513 partial forces :FOR003: 3.ATOM 1.704 0.000 0.000 1.704 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.513 partial forces :FCA003: 3.ATOM 0.000 0.000 1.704 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.513000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.704000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77818 *10**21 V / m**2 V20 TOT/SRF= 0.67392 -0.03320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38909 0.00000 0.00000 -0.38909 0.00000 0.00000 0.00000 -0.38909 0.00000 0.00000 -0.38909 0.00000 0.00000 0.00000 0.77818 0.00000 0.00000 0.77818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78014 *10**21 V / m**2 V20 TOT/SRF= -2.40767 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39007 0.00000 0.00000 1.39007 0.00000 0.00000 0.00000 1.39007 0.00000 0.00000 1.39007 0.00000 0.00000 0.00000 -2.78014 0.00000 0.00000 -2.78014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83781 *10**21 V / m**2 V20 TOT/SRF= -1.59159 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91891 0.00000 0.00000 0.91891 0.00000 0.00000 0.00000 0.91891 0.00000 0.00000 0.91891 0.00000 0.00000 0.00000 -1.83781 0.00000 0.00000 -1.83781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68031 *10**21 V / m**2 V20 TOT/SRF= 1.45519 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68031 0.00000 0.00000 1.68031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.637 0.000 0.000 780.637 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.193 0.000 0.000 -142.193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437298E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638344E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638344E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171128E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171128E-01 :DEN : DENSITY INTEGRALS = -11403.534834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45153 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45153 -0.76327 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59168 v5,v5c,v5x 0.19305 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836392 -3.4836392 -3.4789314 -3.4789314 -3.4734641 :EIG00006: -3.4724491 -2.0988251 -2.0987584 -2.0979065 -2.0978779 :EIG00011: -2.0977811 -2.0977811 -2.0977272 -2.0977272 -2.0965280 :EIG00016: -2.0965205 -2.0872664 -2.0826664 -1.3188105 -1.2844225 :EIG00021: -0.7669350 -0.7669350 -0.7627062 -0.7591934 -0.7591934 :EIG00026: -0.7488871 -0.4059540 -0.3169365 0.0156437 0.0182861 :EIG00031: 0.0182861 0.0391396 0.1086683 0.1086683 0.1355752 :EIG00036: 0.1762740 0.2073153 0.2073153 0.2525237 0.2774670 :EIG00041: 0.2774670 0.3557192 0.3925869 0.3950797 0.4222286 :EIG00046: 0.4222286 0.4389337 0.5192196 0.6254886 0.6254886 :EIG00051: 0.6770410 0.6781888 0.7128817 0.7232835 0.8581568 :EIG00056: 0.8863281 0.9141479 0.9264740 0.9314430 0.9534549 :EIG00061: 0.9534549 0.9553371 0.9752266 0.9752266 1.0668388 :EIG00066: 1.0668388 1.0899581 1.1743986 1.2648385 1.2648385 :EIG00071: 1.2708138 1.3248162 1.4001318 1.4472653 1.4522510 :EIG00076: 1.4522510 1.4640582 1.4640582 1.5429727 1.6150094 :EIG00081: 1.6231882 1.7366644 1.7366644 1.7552117 1.8074391 :EIG00086: 1.8136854 1.8136854 1.8222947 1.8752635 1.9959492 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240825 2.00000000 :BAN00039: 39 0.215502 0.297506 2.00000000 :BAN00040: 40 0.234397 0.297506 2.00000000 :BAN00041: 41 0.267093 0.324454 2.00000000 :BAN00042: 42 0.298226 0.357398 2.00000000 :BAN00043: 43 0.304871 0.395078 2.00000000 :BAN00044: 44 0.304871 0.399434 2.00000000 :BAN00045: 45 0.357346 0.422407 1.93188467 :BAN00046: 46 0.358560 0.422407 1.90227062 :BAN00047: 47 0.379050 0.521294 0.08619056 :BAN00048: 48 0.379050 0.534115 0.07965416 :BAN00049: 49 0.464446 0.625489 0.00000000 :BAN00050: 50 0.464446 0.625489 0.00000000 :BAN00051: 51 0.662019 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712882 0.835206 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1687 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3709 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.682120 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749753 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538225 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808174 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615744 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158834364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378968190 Ry :2S 001: 2S -59.303563526 Ry :2PP001: 2P* -51.005746854 Ry :2P 001: 2P -50.088326486 Ry :3S 001: 3S -5.972146298 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.127 0.000 0.000 -605.127 :1S 002: 1S -860.201279579 Ry :2S 002: 2S -108.334364464 Ry :2PP002: 2P* -96.690823445 Ry :2P 002: 2P -94.003551414 Ry :3S 002: 3S -13.091691384 Ry :3PP002: 3P* -9.180662343 Ry :3P 002: 3P -8.811622869 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.902 0.000 0.000 143.902 :1S 003: 1S -1169.979370213 Ry :2S 003: 2S -157.590177777 Ry :2PP003: 2P* -143.328415199 Ry :2P 003: 2P -138.300407656 Ry :3S 003: 3S -23.588874801 Ry :3PP003: 3P* -18.410096437 Ry :3P 003: 3P -17.639328298 Ry :3DD003: 3D* -8.552501404 Ry :3D 003: 3D -8.418005553 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733425746 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949301 0.000000 14883.123624 14889.072925 :RTO002: 2 38.932815 0.000000 34991.547895 35030.480710 :RTO003: 3 135.809070 0.000000 59854.015153 59989.824223 :RTO004: 4 23.399049 0.000000 439.210897 462.609947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0519947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180263 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380625 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003921 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000917 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000180 :DIS : CHARGE DISTANCE ( 0.0006842 for atom 1 spin 1) 0.0002965 :BIG check (qbig,qrms,qtot) 0.228D-03 0.281D-03 0.297D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001830 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003665 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 39.7667 Expected 0.5639 Next 0.0171 All 46.6280 :INFO : Bounds 0.887D-01 0.200D+00 0.586D+01 0.887D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 39.767 PRED 0.564 NEXT 0.017 :INFO : DMIXM and Projections 0.887D-01 0.171D-01 :DIRP : |BROYD|= 0.816D-04 |PRATT|= 0.259D-03 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.139D-02 ANGLE= 95.7 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175998 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379473 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.510 0.000 0.000 175.510 partial forces :FOR003: 3.ATOM 1.709 0.000 0.000 1.709 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.510 partial forces :FCA003: 3.ATOM 0.000 0.000 1.709 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.510000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.709000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77811 *10**21 V / m**2 V20 TOT/SRF= 0.67386 -0.03320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38905 0.00000 0.00000 -0.38905 0.00000 0.00000 0.00000 -0.38905 0.00000 0.00000 -0.38905 0.00000 0.00000 0.00000 0.77811 0.00000 0.00000 0.77811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77795 *10**21 V / m**2 V20 TOT/SRF= -2.40578 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38898 0.00000 0.00000 1.38898 0.00000 0.00000 0.00000 1.38898 0.00000 0.00000 1.38898 0.00000 0.00000 0.00000 -2.77795 0.00000 0.00000 -2.77795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83769 *10**21 V / m**2 V20 TOT/SRF= -1.59149 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91885 0.00000 0.00000 0.91885 0.00000 0.00000 0.00000 0.91885 0.00000 0.00000 0.91885 0.00000 0.00000 0.00000 -1.83769 0.00000 0.00000 -1.83769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68028 *10**21 V / m**2 V20 TOT/SRF= 1.45516 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68028 0.00000 0.00000 1.68028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.603 0.000 0.000 780.603 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.370 0.000 0.000 -142.370 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638322E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638322E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171124E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171124E-01 :DEN : DENSITY INTEGRALS = -11403.534996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45153 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45153 -0.76327 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836399 -3.4836399 -3.4789321 -3.4789321 -3.4734649 :EIG00006: -3.4724499 -2.0988223 -2.0987557 -2.0979037 -2.0978752 :EIG00011: -2.0977787 -2.0977787 -2.0977248 -2.0977248 -2.0965257 :EIG00016: -2.0965182 -2.0872667 -2.0826668 -1.3188111 -1.2844231 :EIG00021: -0.7669354 -0.7669354 -0.7627065 -0.7591939 -0.7591939 :EIG00026: -0.7488873 -0.4059526 -0.3169352 0.0156433 0.0182856 :EIG00031: 0.0182856 0.0391390 0.1086678 0.1086678 0.1355757 :EIG00036: 0.1762743 0.2073156 0.2073156 0.2525237 0.2774677 :EIG00041: 0.2774677 0.3557187 0.3925865 0.3950794 0.4222285 :EIG00046: 0.4222285 0.4389331 0.5192197 0.6254889 0.6254889 :EIG00051: 0.6770407 0.6781893 0.7128814 0.7232838 0.8581568 :EIG00056: 0.8863277 0.9141478 0.9264736 0.9314432 0.9534552 :EIG00061: 0.9534552 0.9553374 0.9752264 0.9752264 1.0668388 :EIG00066: 1.0668388 1.0899582 1.1743989 1.2648387 1.2648387 :EIG00071: 1.2708138 1.3248165 1.4001322 1.4472660 1.4522514 :EIG00076: 1.4522514 1.4640585 1.4640585 1.5429738 1.6150093 :EIG00081: 1.6231887 1.7366645 1.7366645 1.7552114 1.8074396 :EIG00086: 1.8136857 1.8136857 1.8222947 1.8752636 1.9959499 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200640 0.240825 2.00000000 :BAN00039: 39 0.215502 0.297507 2.00000000 :BAN00040: 40 0.234397 0.297507 2.00000000 :BAN00041: 41 0.267094 0.324454 2.00000000 :BAN00042: 42 0.298226 0.357398 2.00000000 :BAN00043: 43 0.304871 0.395077 2.00000000 :BAN00044: 44 0.304871 0.399434 2.00000000 :BAN00045: 45 0.357346 0.422407 1.93188509 :BAN00046: 46 0.358560 0.422407 1.90227070 :BAN00047: 47 0.379050 0.521294 0.08619065 :BAN00048: 48 0.379050 0.534116 0.07965356 :BAN00049: 49 0.464446 0.625489 0.00000000 :BAN00050: 50 0.464446 0.625489 0.00000000 :BAN00051: 51 0.662018 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712881 0.835206 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1687 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.682120 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749770 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538225 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808183 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615743 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158798659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378971813 Ry :2S 001: 2S -59.303566314 Ry :2PP001: 2P* -51.005749786 Ry :2P 001: 2P -50.088329405 Ry :3S 001: 3S -5.972147080 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.111 0.000 0.000 -605.111 :1S 002: 1S -860.201276307 Ry :2S 002: 2S -108.334361456 Ry :2PP002: 2P* -96.690820394 Ry :2P 002: 2P -94.003548368 Ry :3S 002: 3S -13.091688868 Ry :3PP002: 3P* -9.180659822 Ry :3P 002: 3P -8.811620354 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.048 0.000 0.000 144.048 :1S 003: 1S -1169.979366663 Ry :2S 003: 2S -157.590175091 Ry :2PP003: 2P* -143.328412346 Ry :2P 003: 2P -138.300404831 Ry :3S 003: 3S -23.588873957 Ry :3PP003: 3P* -18.410095569 Ry :3P 003: 3P -17.639327471 Ry :3DD003: 3D* -8.552500493 Ry :3D 003: 3D -8.418004656 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733426895 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949303 0.000000 14883.123664 14889.072966 :RTO002: 2 38.932772 0.000000 34991.547974 35030.480746 :RTO003: 3 135.809069 0.000000 59854.015060 59989.824128 :RTO004: 4 23.399052 0.000000 439.210898 462.609950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380626 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966939 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175998 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379473 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003825 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000928 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000183 :DIS : CHARGE DISTANCE ( 0.0006795 for atom 1 spin 1) 0.0002933 :BIG check (qbig,qrms,qtot) 0.226D-03 0.278D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001822 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003663 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 0.9975 Expected 0.0171 Next 0.0130 All 0.9994 :INFO : Bounds 0.887D-01 0.200D+00 0.771D+01 0.887D-01 :DIRM : MEMORY 8/8 RESCALE 4.129 RED 0.998 PRED 0.017 NEXT 0.013 :INFO : DMIXM and Projections 0.887D-01 0.130D-01 :DIRP : |BROYD|= 0.758D-04 |PRATT|= 0.258D-03 ANGLE= 89.0 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.139D-02 ANGLE= 67.1 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175972 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379480 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.492 0.000 0.000 175.492 partial forces :FOR003: 3.ATOM 1.678 0.000 0.000 1.678 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.492 partial forces :FCA003: 3.ATOM 0.000 0.000 1.678 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.678000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77789 *10**21 V / m**2 V20 TOT/SRF= 0.67367 -0.03320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38894 0.00000 0.00000 -0.38894 0.00000 0.00000 0.00000 -0.38894 0.00000 0.00000 -0.38894 0.00000 0.00000 0.00000 0.77789 0.00000 0.00000 0.77789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78014 *10**21 V / m**2 V20 TOT/SRF= -2.40767 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39007 0.00000 0.00000 1.39007 0.00000 0.00000 0.00000 1.39007 0.00000 0.00000 1.39007 0.00000 0.00000 0.00000 -2.78014 0.00000 0.00000 -2.78014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83796 *10**21 V / m**2 V20 TOT/SRF= -1.59172 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91898 0.00000 0.00000 0.91898 0.00000 0.00000 0.00000 0.91898 0.00000 0.00000 0.91898 0.00000 0.00000 0.00000 -1.83796 0.00000 0.00000 -1.83796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68031 *10**21 V / m**2 V20 TOT/SRF= 1.45519 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68031 0.00000 0.00000 1.68031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.616 0.000 0.000 780.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.164 0.000 0.000 -142.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638339E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638339E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171127E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171127E-01 :DEN : DENSITY INTEGRALS = -11403.534814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45153 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45153 -0.76327 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836409 -3.4836409 -3.4789331 -3.4789331 -3.4734648 :EIG00006: -3.4724497 -2.0988233 -2.0987566 -2.0979047 -2.0978761 :EIG00011: -2.0977792 -2.0977792 -2.0977253 -2.0977253 -2.0965261 :EIG00016: -2.0965185 -2.0872667 -2.0826668 -1.3188120 -1.2844242 :EIG00021: -0.7669355 -0.7669355 -0.7627063 -0.7591939 -0.7591939 :EIG00026: -0.7488873 -0.4059533 -0.3169358 0.0156424 0.0182847 :EIG00031: 0.0182847 0.0391381 0.1086667 0.1086667 0.1355755 :EIG00036: 0.1762737 0.2073152 0.2073152 0.2525227 0.2774672 :EIG00041: 0.2774672 0.3557187 0.3925866 0.3950784 0.4222282 :EIG00046: 0.4222282 0.4389320 0.5192196 0.6254885 0.6254885 :EIG00051: 0.6770408 0.6781890 0.7128816 0.7232833 0.8581567 :EIG00056: 0.8863277 0.9141479 0.9264738 0.9314430 0.9534550 :EIG00061: 0.9534550 0.9553369 0.9752265 0.9752265 1.0668387 :EIG00066: 1.0668387 1.0899580 1.1743985 1.2648386 1.2648386 :EIG00071: 1.2708141 1.3248163 1.4001318 1.4472657 1.4522511 :EIG00076: 1.4522511 1.4640581 1.4640581 1.5429732 1.6150092 :EIG00081: 1.6231881 1.7366644 1.7366644 1.7552112 1.8074391 :EIG00086: 1.8136855 1.8136855 1.8222945 1.8752637 1.9959493 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240825 2.00000000 :BAN00039: 39 0.215501 0.297507 2.00000000 :BAN00040: 40 0.234397 0.297507 2.00000000 :BAN00041: 41 0.267093 0.324453 2.00000000 :BAN00042: 42 0.298225 0.357397 2.00000000 :BAN00043: 43 0.304871 0.395076 2.00000000 :BAN00044: 44 0.304871 0.399434 2.00000000 :BAN00045: 45 0.357346 0.422407 1.93188489 :BAN00046: 46 0.358560 0.422407 1.90227050 :BAN00047: 47 0.379050 0.521294 0.08619063 :BAN00048: 48 0.379050 0.534115 0.07965398 :BAN00049: 49 0.464445 0.625489 0.00000000 :BAN00050: 50 0.464445 0.625489 0.00000000 :BAN00051: 51 0.662018 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712882 0.835206 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1687 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.682432 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749669 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538225 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808169 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615736 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158846484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378970686 Ry :2S 001: 2S -59.303566289 Ry :2PP001: 2P* -51.005749612 Ry :2P 001: 2P -50.088329244 Ry :3S 001: 3S -5.972147710 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.110 0.000 0.000 -605.110 :1S 002: 1S -860.201276451 Ry :2S 002: 2S -108.334361719 Ry :2PP002: 2P* -96.690820634 Ry :2P 002: 2P -94.003548611 Ry :3S 002: 3S -13.091689450 Ry :3PP002: 3P* -9.180660416 Ry :3P 002: 3P -8.811620957 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.875 0.000 0.000 143.875 :1S 003: 1S -1169.979370816 Ry :2S 003: 2S -157.590178339 Ry :2PP003: 2P* -143.328415772 Ry :2P 003: 2P -138.300408227 Ry :3S 003: 3S -23.588875223 Ry :3PP003: 3P* -18.410096861 Ry :3P 003: 3P -17.639328719 Ry :3DD003: 3D* -8.552501835 Ry :3D 003: 3D -8.418005983 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733428553 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949301 0.000000 14883.123673 14889.072973 :RTO002: 2 38.932791 0.000000 34991.547929 35030.480720 :RTO003: 3 135.809069 0.000000 59854.015136 59989.824204 :RTO004: 4 23.399055 0.000000 439.210898 462.609954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180219 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380622 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175972 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379480 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000916 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000198 :DIS : CHARGE DISTANCE ( 0.0006791 for atom 1 spin 1) 0.0002943 :BIG check (qbig,qrms,qtot) 0.226D-03 0.278D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15042 DISTAN 0.0001823 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003649 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9985 Expected 0.0130 Next 0.0097 All 0.9963 :INFO : Bounds 0.891D-01 0.200D+00 0.103D+02 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 4.140 RED 0.998 PRED 0.013 NEXT 0.010 :INFO : DMIXM and Projections 0.891D-01 0.974D-02 :DIRP : |BROYD|= 0.541D-04 |PRATT|= 0.260D-03 ANGLE= 81.3 DEGREES :DIRB : |BROYD|= 0.868D-04 |PRATT|= 0.139D-02 ANGLE= 64.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896545 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175973 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379483 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.506 0.000 0.000 175.506 partial forces :FOR003: 3.ATOM 1.711 0.000 0.000 1.711 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.506 partial forces :FCA003: 3.ATOM 0.000 0.000 1.711 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.711000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77762 *10**21 V / m**2 V20 TOT/SRF= 0.67344 -0.03320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38881 0.00000 0.00000 -0.38881 0.00000 0.00000 0.00000 -0.38881 0.00000 0.00000 -0.38881 0.00000 0.00000 0.00000 0.77762 0.00000 0.00000 0.77762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78169 *10**21 V / m**2 V20 TOT/SRF= -2.40901 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39084 0.00000 0.00000 1.39084 0.00000 0.00000 0.00000 1.39084 0.00000 0.00000 1.39084 0.00000 0.00000 0.00000 -2.78169 0.00000 0.00000 -2.78169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83822 *10**21 V / m**2 V20 TOT/SRF= -1.59194 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91911 0.00000 0.00000 0.91911 0.00000 0.00000 0.00000 0.91911 0.00000 0.00000 0.91911 0.00000 0.00000 0.00000 -1.83822 0.00000 0.00000 -1.83822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68032 *10**21 V / m**2 V20 TOT/SRF= 1.45520 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68032 0.00000 0.00000 1.68032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.605 0.000 0.000 780.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.012 0.000 0.000 -142.012 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437112E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638340E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638340E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171128E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171128E-01 :DEN : DENSITY INTEGRALS = -11403.534750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45153 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45153 -0.76327 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836418 -3.4836418 -3.4789340 -3.4789340 -3.4734645 :EIG00006: -3.4724494 -2.0988230 -2.0987563 -2.0979044 -2.0978758 :EIG00011: -2.0977784 -2.0977784 -2.0977246 -2.0977246 -2.0965252 :EIG00016: -2.0965176 -2.0872666 -2.0826667 -1.3188130 -1.2844252 :EIG00021: -0.7669354 -0.7669354 -0.7627061 -0.7591938 -0.7591938 :EIG00026: -0.7488871 -0.4059535 -0.3169359 0.0156416 0.0182838 :EIG00031: 0.0182838 0.0391372 0.1086657 0.1086657 0.1355756 :EIG00036: 0.1762732 0.2073150 0.2073150 0.2525217 0.2774669 :EIG00041: 0.2774669 0.3557186 0.3925866 0.3950773 0.4222281 :EIG00046: 0.4222281 0.4389310 0.5192196 0.6254884 0.6254884 :EIG00051: 0.6770408 0.6781889 0.7128816 0.7232828 0.8581568 :EIG00056: 0.8863278 0.9141481 0.9264739 0.9314428 0.9534549 :EIG00061: 0.9534549 0.9553367 0.9752266 0.9752266 1.0668386 :EIG00066: 1.0668386 1.0899578 1.1743982 1.2648387 1.2648387 :EIG00071: 1.2708145 1.3248164 1.4001315 1.4472656 1.4522509 :EIG00076: 1.4522509 1.4640578 1.4640578 1.5429729 1.6150091 :EIG00081: 1.6231877 1.7366643 1.7366643 1.7552109 1.8074388 :EIG00086: 1.8136854 1.8136854 1.8222944 1.8752638 1.9959491 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240824 2.00000000 :BAN00039: 39 0.215501 0.297506 2.00000000 :BAN00040: 40 0.234397 0.297506 2.00000000 :BAN00041: 41 0.267093 0.324453 2.00000000 :BAN00042: 42 0.298225 0.357397 2.00000000 :BAN00043: 43 0.304871 0.395075 2.00000000 :BAN00044: 44 0.304871 0.399434 2.00000000 :BAN00045: 45 0.357346 0.422407 1.93188468 :BAN00046: 46 0.358559 0.422407 1.90227026 :BAN00047: 47 0.379049 0.521293 0.08619066 :BAN00048: 48 0.379049 0.534115 0.07965440 :BAN00049: 49 0.464444 0.625488 0.00000000 :BAN00050: 50 0.464444 0.625488 0.00000000 :BAN00051: 51 0.662019 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712882 0.835206 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1688 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.682795 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749566 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808146 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615730 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158863277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378970404 Ry :2S 001: 2S -59.303566710 Ry :2PP001: 2P* -51.005749946 Ry :2P 001: 2P -50.088329585 Ry :3S 001: 3S -5.972148237 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.091 0.000 0.000 -605.091 :1S 002: 1S -860.201274716 Ry :2S 002: 2S -108.334360380 Ry :2PP002: 2P* -96.690819230 Ry :2P 002: 2P -94.003547216 Ry :3S 002: 3S -13.091688791 Ry :3PP002: 3P* -9.180659769 Ry :3P 002: 3P -8.811620323 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.745 0.000 0.000 143.745 :1S 003: 1S -1169.979373546 Ry :2S 003: 2S -157.590180465 Ry :2PP003: 2P* -143.328418019 Ry :2P 003: 2P -138.300410454 Ry :3S 003: 3S -23.588875979 Ry :3PP003: 3P* -18.410097636 Ry :3P 003: 3P -17.639329464 Ry :3DD003: 3D* -8.552502646 Ry :3D 003: 3D -8.418006784 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430281 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949301 0.000000 14883.123705 14889.073006 :RTO002: 2 38.932792 0.000000 34991.547940 35030.480732 :RTO003: 3 135.809068 0.000000 59854.015166 59989.824234 :RTO004: 4 23.399059 0.000000 439.210898 462.609958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380617 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896545 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175973 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379483 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003871 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000906 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0006775 for atom 1 spin 1) 0.0002942 :BIG check (qbig,qrms,qtot) 0.226D-03 0.278D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15043 DISTAN 0.0001818 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003636 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.9969 Expected 0.0097 Next 0.0094 All 0.9965 :INFO : Bounds 0.894D-01 0.200D+00 0.107D+02 0.894D-01 :DIRM : MEMORY 8/8 RESCALE 4.172 RED 0.997 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.894D-01 0.935D-02 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.262D-03 ANGLE= 126.9 DEGREES :DIRB : |BROYD|= 0.708D-04 |PRATT|= 0.139D-02 ANGLE= 146.1 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175947 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379486 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720261 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.514 0.000 0.000 175.514 partial forces :FOR003: 3.ATOM 1.733 0.000 0.000 1.733 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.514 partial forces :FCA003: 3.ATOM 0.000 0.000 1.733 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.514000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.733000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77799 *10**21 V / m**2 V20 TOT/SRF= 0.67376 -0.03320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38900 0.00000 0.00000 -0.38900 0.00000 0.00000 0.00000 -0.38900 0.00000 0.00000 -0.38900 0.00000 0.00000 0.00000 0.77799 0.00000 0.00000 0.77799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78133 *10**21 V / m**2 V20 TOT/SRF= -2.40870 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39066 0.00000 0.00000 1.39066 0.00000 0.00000 0.00000 1.39066 0.00000 0.00000 1.39066 0.00000 0.00000 0.00000 -2.78133 0.00000 0.00000 -2.78133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83804 *10**21 V / m**2 V20 TOT/SRF= -1.59179 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91902 0.00000 0.00000 0.91902 0.00000 0.00000 0.00000 0.91902 0.00000 0.00000 0.91902 0.00000 0.00000 0.00000 -1.83804 0.00000 0.00000 -1.83804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68033 *10**21 V / m**2 V20 TOT/SRF= 1.45520 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68033 0.00000 0.00000 1.68033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.651 0.000 0.000 780.651 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.984 0.000 0.000 -141.984 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437153E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638338E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638338E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :DEN : DENSITY INTEGRALS = -11403.534637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45153 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45153 -0.76327 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59168 v5,v5c,v5x 0.19305 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836410 -3.4836410 -3.4789332 -3.4789332 -3.4734651 :EIG00006: -3.4724500 -2.0988246 -2.0987580 -2.0979060 -2.0978775 :EIG00011: -2.0977803 -2.0977803 -2.0977265 -2.0977265 -2.0965271 :EIG00016: -2.0965196 -2.0872664 -2.0826664 -1.3188131 -1.2844253 :EIG00021: -0.7669351 -0.7669351 -0.7627060 -0.7591935 -0.7591935 :EIG00026: -0.7488871 -0.4059541 -0.3169365 0.0156416 0.0182837 :EIG00031: 0.0182837 0.0391372 0.1086656 0.1086656 0.1355752 :EIG00036: 0.1762733 0.2073148 0.2073148 0.2525224 0.2774666 :EIG00041: 0.2774666 0.3557185 0.3925865 0.3950781 0.4222280 :EIG00046: 0.4222280 0.4389320 0.5192195 0.6254883 0.6254883 :EIG00051: 0.6770410 0.6781887 0.7128818 0.7232829 0.8581568 :EIG00056: 0.8863280 0.9141479 0.9264742 0.9314428 0.9534549 :EIG00061: 0.9534549 0.9553364 0.9752267 0.9752267 1.0668387 :EIG00066: 1.0668387 1.0899579 1.1743982 1.2648385 1.2648385 :EIG00071: 1.2708142 1.3248163 1.4001315 1.4472654 1.4522508 :EIG00076: 1.4522508 1.4640577 1.4640577 1.5429725 1.6150093 :EIG00081: 1.6231876 1.7366643 1.7366643 1.7552110 1.8074388 :EIG00086: 1.8136853 1.8136853 1.8222945 1.8752638 1.9959489 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240824 2.00000000 :BAN00039: 39 0.215501 0.297506 2.00000000 :BAN00040: 40 0.234397 0.297506 2.00000000 :BAN00041: 41 0.267093 0.324453 2.00000000 :BAN00042: 42 0.298225 0.357397 2.00000000 :BAN00043: 43 0.304871 0.395076 2.00000000 :BAN00044: 44 0.304871 0.399434 2.00000000 :BAN00045: 45 0.357346 0.422406 1.93188507 :BAN00046: 46 0.358559 0.422406 1.90227064 :BAN00047: 47 0.379049 0.521293 0.08619041 :BAN00048: 48 0.379049 0.534115 0.07965387 :BAN00049: 49 0.464445 0.625488 0.00000000 :BAN00050: 50 0.464445 0.625488 0.00000000 :BAN00051: 51 0.662019 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712882 0.835206 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1687 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.682352 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612010.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749631 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808143 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615723 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999997 :SUM : SUM OF EIGENVALUES = -100.158893429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378970519 Ry :2S 001: 2S -59.303566208 Ry :2PP001: 2P* -51.005749513 Ry :2P 001: 2P -50.088329146 Ry :3S 001: 3S -5.972147856 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.127 0.000 0.000 -605.127 :1S 002: 1S -860.201277479 Ry :2S 002: 2S -108.334362773 Ry :2PP002: 2P* -96.690821679 Ry :2P 002: 2P -94.003549658 Ry :3S 002: 3S -13.091690664 Ry :3PP002: 3P* -9.180661634 Ry :3P 002: 3P -8.811622179 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.723 0.000 0.000 143.723 :1S 003: 1S -1169.979374030 Ry :2S 003: 2S -157.590180790 Ry :2PP003: 2P* -143.328418373 Ry :2P 003: 2P -138.300410803 Ry :3S 003: 3S -23.588875989 Ry :3PP003: 3P* -18.410097648 Ry :3P 003: 3P -17.639329469 Ry :3DD003: 3D* -8.552502665 Ry :3D 003: 3D -8.418006800 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430559 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949301 0.000000 14883.123681 14889.072982 :RTO002: 2 38.932818 0.000000 34991.547894 35030.480712 :RTO003: 3 135.809066 0.000000 59854.015202 59989.824268 :RTO004: 4 23.399060 0.000000 439.210899 462.609959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380616 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175947 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379486 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000902 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0006787 for atom 1 spin 1) 0.0002956 :BIG check (qbig,qrms,qtot) 0.226D-03 0.279D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15042 DISTAN 0.0001830 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003654 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 1.0057 Expected 0.0094 Next 0.0081 All 1.0051 :INFO : Bounds 0.889D-01 0.200D+00 0.124D+02 0.889D-01 :DIRM : MEMORY 8/8 RESCALE 4.195 RED 1.006 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.889D-01 0.809D-02 :DIRP : |BROYD|= 0.301D-04 |PRATT|= 0.264D-03 ANGLE= 51.1 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.139D-02 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175974 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.524 0.000 0.000 175.524 partial forces :FOR003: 3.ATOM 1.739 0.000 0.000 1.739 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.524 partial forces :FCA003: 3.ATOM 0.000 0.000 1.739 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.524000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.739000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77737 *10**21 V / m**2 V20 TOT/SRF= 0.67322 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38868 0.00000 0.00000 -0.38868 0.00000 0.00000 0.00000 -0.38868 0.00000 0.00000 -0.38868 0.00000 0.00000 0.00000 0.77737 0.00000 0.00000 0.77737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78181 *10**21 V / m**2 V20 TOT/SRF= -2.40912 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39090 0.00000 0.00000 1.39090 0.00000 0.00000 0.00000 1.39090 0.00000 0.00000 1.39090 0.00000 0.00000 0.00000 -2.78181 0.00000 0.00000 -2.78181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83813 *10**21 V / m**2 V20 TOT/SRF= -1.59187 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91907 0.00000 0.00000 0.91907 0.00000 0.00000 0.00000 0.91907 0.00000 0.00000 0.91907 0.00000 0.00000 0.00000 -1.83813 0.00000 0.00000 -1.83813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68033 *10**21 V / m**2 V20 TOT/SRF= 1.45521 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68033 0.00000 0.00000 1.68033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.620 0.000 0.000 780.620 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.094 0.000 0.000 -142.094 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030775E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030775E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437107E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437107E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638347E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638347E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :DEN : DENSITY INTEGRALS = -11403.534798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45154 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45154 -0.76327 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836432 -3.4836432 -3.4789355 -3.4789355 -3.4734647 :EIG00006: -3.4724496 -2.0988231 -2.0987564 -2.0979045 -2.0978759 :EIG00011: -2.0977786 -2.0977786 -2.0977248 -2.0977248 -2.0965254 :EIG00016: -2.0965179 -2.0872661 -2.0826661 -1.3188122 -1.2844244 :EIG00021: -0.7669348 -0.7669348 -0.7627057 -0.7591932 -0.7591932 :EIG00026: -0.7488867 -0.4059540 -0.3169362 0.0156423 0.0182846 :EIG00031: 0.0182846 0.0391380 0.1086666 0.1086666 0.1355751 :EIG00036: 0.1762723 0.2073144 0.2073144 0.2525202 0.2774663 :EIG00041: 0.2774663 0.3557182 0.3925863 0.3950758 0.4222274 :EIG00046: 0.4222274 0.4389294 0.5192194 0.6254882 0.6254882 :EIG00051: 0.6770409 0.6781889 0.7128818 0.7232820 0.8581569 :EIG00056: 0.8863283 0.9141483 0.9264744 0.9314426 0.9534547 :EIG00061: 0.9534547 0.9553370 0.9752267 0.9752267 1.0668387 :EIG00066: 1.0668387 1.0899580 1.1743982 1.2648386 1.2648386 :EIG00071: 1.2708142 1.3248164 1.4001312 1.4472654 1.4522506 :EIG00076: 1.4522506 1.4640580 1.4640580 1.5429723 1.6150091 :EIG00081: 1.6231879 1.7366643 1.7366643 1.7552112 1.8074390 :EIG00086: 1.8136854 1.8136854 1.8222947 1.8752637 1.9959491 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200638 0.240824 2.00000000 :BAN00039: 39 0.215501 0.297506 2.00000000 :BAN00040: 40 0.234396 0.297506 2.00000000 :BAN00041: 41 0.267092 0.324451 2.00000000 :BAN00042: 42 0.298224 0.357397 2.00000000 :BAN00043: 43 0.304871 0.395074 2.00000000 :BAN00044: 44 0.304871 0.399434 2.00000000 :BAN00045: 45 0.357345 0.422406 1.93188476 :BAN00046: 46 0.358559 0.422406 1.90227032 :BAN00047: 47 0.379049 0.521293 0.08619034 :BAN00048: 48 0.379049 0.534115 0.07965458 :BAN00049: 49 0.464443 0.625488 0.00000000 :BAN00050: 50 0.464443 0.625488 0.00000000 :BAN00051: 51 0.662019 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712882 0.835206 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1688 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.683159 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749569 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808155 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615740 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158876195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378970626 Ry :2S 001: 2S -59.303567034 Ry :2PP001: 2P* -51.005750241 Ry :2P 001: 2P -50.088329883 Ry :3S 001: 3S -5.972149266 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.103 0.000 0.000 -605.103 :1S 002: 1S -860.201275217 Ry :2S 002: 2S -108.334360748 Ry :2PP002: 2P* -96.690819621 Ry :2P 002: 2P -94.003547604 Ry :3S 002: 3S -13.091688933 Ry :3PP002: 3P* -9.180659913 Ry :3P 002: 3P -8.811620465 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.817 0.000 0.000 143.817 :1S 003: 1S -1169.979371408 Ry :2S 003: 2S -157.590178641 Ry :2PP003: 2P* -143.328416130 Ry :2P 003: 2P -138.300408576 Ry :3S 003: 3S -23.588874910 Ry :3PP003: 3P* -18.410096556 Ry :3P 003: 3P -17.639328401 Ry :3DD003: 3D* -8.552501545 Ry :3D 003: 3D -8.418005688 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733429532 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949307 0.000000 14883.123671 14889.072978 :RTO002: 2 38.932791 0.000000 34991.547900 35030.480690 :RTO003: 3 135.809059 0.000000 59854.015159 59989.824218 :RTO004: 4 23.399059 0.000000 439.210899 462.609958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380612 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175974 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000902 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000214 :DIS : CHARGE DISTANCE ( 0.0006731 for atom 1 spin 1) 0.0002926 :BIG check (qbig,qrms,qtot) 0.224D-03 0.276D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15043 DISTAN 0.0001814 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003623 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.9915 Expected 0.0081 Next 0.0058 All 0.9915 :INFO : Bounds 0.897D-01 0.200D+00 0.172D+02 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 4.212 RED 0.992 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.897D-01 0.580D-02 :DIRP : |BROYD|= 0.430D-04 |PRATT|= 0.265D-03 ANGLE= 52.9 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.139D-02 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175998 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379487 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720261 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.517 0.000 0.000 175.517 partial forces :FOR003: 3.ATOM 1.723 0.000 0.000 1.723 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.517 partial forces :FCA003: 3.ATOM 0.000 0.000 1.723 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.517000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.723000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77669 *10**21 V / m**2 V20 TOT/SRF= 0.67264 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38835 0.00000 0.00000 -0.38835 0.00000 0.00000 0.00000 -0.38835 0.00000 0.00000 -0.38835 0.00000 0.00000 0.00000 0.77669 0.00000 0.00000 0.77669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78243 *10**21 V / m**2 V20 TOT/SRF= -2.40965 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39121 0.00000 0.00000 1.39121 0.00000 0.00000 0.00000 1.39121 0.00000 0.00000 1.39121 0.00000 0.00000 0.00000 -2.78243 0.00000 0.00000 -2.78243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83816 *10**21 V / m**2 V20 TOT/SRF= -1.59189 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91908 0.00000 0.00000 0.91908 0.00000 0.00000 0.00000 0.91908 0.00000 0.00000 0.91908 0.00000 0.00000 0.00000 -1.83816 0.00000 0.00000 -1.83816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68034 *10**21 V / m**2 V20 TOT/SRF= 1.45522 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68034 0.00000 0.00000 1.68034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.587 0.000 0.000 780.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.230 0.000 0.000 -142.230 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638361E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638361E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :DEN : DENSITY INTEGRALS = -11403.535044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45154 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21481 -0.45154 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836446 -3.4836446 -3.4789369 -3.4789369 -3.4734630 :EIG00006: -3.4724479 -2.0988222 -2.0987556 -2.0979036 -2.0978751 :EIG00011: -2.0977777 -2.0977777 -2.0977238 -2.0977238 -2.0965244 :EIG00016: -2.0965169 -2.0872654 -2.0826655 -1.3188101 -1.2844222 :EIG00021: -0.7669342 -0.7669342 -0.7627051 -0.7591926 -0.7591926 :EIG00026: -0.7488861 -0.4059542 -0.3169362 0.0156439 0.0182866 :EIG00031: 0.0182866 0.0391399 0.1086686 0.1086686 0.1355748 :EIG00036: 0.1762714 0.2073144 0.2073144 0.2525183 0.2774662 :EIG00041: 0.2774662 0.3557187 0.3925867 0.3950740 0.4222273 :EIG00046: 0.4222273 0.4389275 0.5192193 0.6254884 0.6254884 :EIG00051: 0.6770410 0.6781889 0.7128819 0.7232812 0.8581573 :EIG00056: 0.8863289 0.9141487 0.9264748 0.9314425 0.9534544 :EIG00061: 0.9534544 0.9553378 0.9752269 0.9752269 1.0668389 :EIG00066: 1.0668389 1.0899583 1.1743984 1.2648387 1.2648387 :EIG00071: 1.2708142 1.3248165 1.4001309 1.4472653 1.4522503 :EIG00076: 1.4522503 1.4640585 1.4640585 1.5429719 1.6150091 :EIG00081: 1.6231884 1.7366644 1.7366644 1.7552117 1.8074393 :EIG00086: 1.8136855 1.8136855 1.8222950 1.8752636 1.9959493 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200638 0.240823 2.00000000 :BAN00039: 39 0.215500 0.297505 2.00000000 :BAN00040: 40 0.234396 0.297505 2.00000000 :BAN00041: 41 0.267092 0.324450 2.00000000 :BAN00042: 42 0.298223 0.357397 2.00000000 :BAN00043: 43 0.304871 0.395072 2.00000000 :BAN00044: 44 0.304871 0.399434 2.00000000 :BAN00045: 45 0.357345 0.422406 1.93188395 :BAN00046: 46 0.358559 0.422406 1.90226985 :BAN00047: 47 0.379049 0.521293 0.08619024 :BAN00048: 48 0.379049 0.534114 0.07965596 :BAN00049: 49 0.464443 0.625488 0.00000000 :BAN00050: 50 0.464443 0.625488 0.00000000 :BAN00051: 51 0.662019 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712882 0.835205 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1688 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.684104 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749552 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808180 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615764 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158831645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378967482 Ry :2S 001: 2S -59.303564905 Ry :2PP001: 2P* -51.005747945 Ry :2P 001: 2P -50.088327602 Ry :3S 001: 3S -5.972149549 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.079 0.000 0.000 -605.079 :1S 002: 1S -860.201274598 Ry :2S 002: 2S -108.334360136 Ry :2PP002: 2P* -96.690819019 Ry :2P 002: 2P -94.003547001 Ry :3S 002: 3S -13.091687974 Ry :3PP002: 3P* -9.180658960 Ry :3P 002: 3P -8.811619509 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.937 0.000 0.000 143.937 :1S 003: 1S -1169.979368096 Ry :2S 003: 2S -157.590175871 Ry :2PP003: 2P* -143.328413251 Ry :2P 003: 2P -138.300405715 Ry :3S 003: 3S -23.588873411 Ry :3PP003: 3P* -18.410095040 Ry :3P 003: 3P -17.639326913 Ry :3DD003: 3D* -8.552499994 Ry :3D 003: 3D -8.418004147 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733426406 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949315 0.000000 14883.123610 14889.072925 :RTO002: 2 38.932770 0.000000 34991.547887 35030.480657 :RTO003: 3 135.809053 0.000000 59854.015124 59989.824177 :RTO004: 4 23.399055 0.000000 439.210897 462.609952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380613 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175998 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379487 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003817 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000905 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000198 :DIS : CHARGE DISTANCE ( 0.0006687 for atom 1 spin 1) 0.0002902 :BIG check (qbig,qrms,qtot) 0.223D-03 0.274D-03 0.290D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15043 DISTAN 0.0001795 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003587 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 0.9896 Expected 0.0058 Next 0.0056 All 0.9901 :INFO : Bounds 0.906D-01 0.200D+00 0.179D+02 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 0.990 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.906D-01 0.559D-02 :DIRP : |BROYD|= 0.118D-04 |PRATT|= 0.276D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.515D-04 |PRATT|= 0.139D-02 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176003 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379488 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720262 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.508 0.000 0.000 175.508 partial forces :FOR003: 3.ATOM 1.707 0.000 0.000 1.707 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.508 partial forces :FCA003: 3.ATOM 0.000 0.000 1.707 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.508000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.707000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77652 *10**21 V / m**2 V20 TOT/SRF= 0.67248 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38826 0.00000 0.00000 -0.38826 0.00000 0.00000 0.00000 -0.38826 0.00000 0.00000 -0.38826 0.00000 0.00000 0.00000 0.77652 0.00000 0.00000 0.77652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78252 *10**21 V / m**2 V20 TOT/SRF= -2.40973 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39126 0.00000 0.00000 1.39126 0.00000 0.00000 0.00000 1.39126 0.00000 0.00000 1.39126 0.00000 0.00000 0.00000 -2.78252 0.00000 0.00000 -2.78252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83819 *10**21 V / m**2 V20 TOT/SRF= -1.59192 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91909 0.00000 0.00000 0.91909 0.00000 0.00000 0.00000 0.91909 0.00000 0.00000 0.91909 0.00000 0.00000 0.00000 -1.83819 0.00000 0.00000 -1.83819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68034 *10**21 V / m**2 V20 TOT/SRF= 1.45522 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68034 0.00000 0.00000 1.68034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.583 0.000 0.000 780.583 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.224 0.000 0.000 -142.224 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638361E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638361E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :DEN : DENSITY INTEGRALS = -11403.535057 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45154 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21481 -0.45154 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836453 -3.4836453 -3.4789376 -3.4789376 -3.4734629 :EIG00006: -3.4724478 -2.0988223 -2.0987557 -2.0979037 -2.0978752 :EIG00011: -2.0977778 -2.0977778 -2.0977239 -2.0977239 -2.0965245 :EIG00016: -2.0965170 -2.0872651 -2.0826652 -1.3188096 -1.2844217 :EIG00021: -0.7669339 -0.7669339 -0.7627048 -0.7591923 -0.7591923 :EIG00026: -0.7488857 -0.4059544 -0.3169363 0.0156444 0.0182871 :EIG00031: 0.0182871 0.0391404 0.1086692 0.1086692 0.1355746 :EIG00036: 0.1762710 0.2073141 0.2073141 0.2525174 0.2774659 :EIG00041: 0.2774659 0.3557185 0.3925866 0.3950732 0.4222271 :EIG00046: 0.4222271 0.4389266 0.5192193 0.6254883 0.6254883 :EIG00051: 0.6770411 0.6781890 0.7128820 0.7232809 0.8581574 :EIG00056: 0.8863292 0.9141489 0.9264750 0.9314424 0.9534544 :EIG00061: 0.9534544 0.9553380 0.9752271 0.9752271 1.0668390 :EIG00066: 1.0668390 1.0899584 1.1743985 1.2648388 1.2648388 :EIG00071: 1.2708141 1.3248167 1.4001307 1.4472651 1.4522502 :EIG00076: 1.4522502 1.4640586 1.4640586 1.5429717 1.6150091 :EIG00081: 1.6231884 1.7366644 1.7366644 1.7552118 1.8074394 :EIG00086: 1.8136855 1.8136855 1.8222951 1.8752636 1.9959494 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200637 0.240823 2.00000000 :BAN00039: 39 0.215500 0.297505 2.00000000 :BAN00040: 40 0.234395 0.297505 2.00000000 :BAN00041: 41 0.267091 0.324450 2.00000000 :BAN00042: 42 0.298223 0.357397 2.00000000 :BAN00043: 43 0.304871 0.395071 2.00000000 :BAN00044: 44 0.304871 0.399434 2.00000000 :BAN00045: 45 0.357345 0.422406 1.93188396 :BAN00046: 46 0.358559 0.422406 1.90226989 :BAN00047: 47 0.379049 0.521293 0.08619008 :BAN00048: 48 0.379049 0.534114 0.07965607 :BAN00049: 49 0.464442 0.625488 0.00000000 :BAN00050: 50 0.464442 0.625488 0.00000000 :BAN00051: 51 0.662019 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712882 0.835205 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50335 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1688 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.684332 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749537 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808177 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615769 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158834772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378966969 Ry :2S 001: 2S -59.303564693 Ry :2PP001: 2P* -51.005747687 Ry :2P 001: 2P -50.088327348 Ry :3S 001: 3S -5.972149968 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.075 0.000 0.000 -605.075 :1S 002: 1S -860.201274904 Ry :2S 002: 2S -108.334360430 Ry :2PP002: 2P* -96.690819320 Ry :2P 002: 2P -94.003547301 Ry :3S 002: 3S -13.091688083 Ry :3PP002: 3P* -9.180659068 Ry :3P 002: 3P -8.811619613 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.932 0.000 0.000 143.932 :1S 003: 1S -1169.979367903 Ry :2S 003: 2S -157.590175644 Ry :2PP003: 2P* -143.328413031 Ry :2P 003: 2P -138.300405494 Ry :3S 003: 3S -23.588873111 Ry :3PP003: 3P* -18.410094741 Ry :3P 003: 3P -17.639326612 Ry :3DD003: 3D* -8.552499697 Ry :3D 003: 3D -8.418003850 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733425471 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949319 0.000000 14883.123600 14889.072919 :RTO002: 2 38.932770 0.000000 34991.547900 35030.480670 :RTO003: 3 135.809050 0.000000 59854.015125 59989.824175 :RTO004: 4 23.399053 0.000000 439.210897 462.609950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180165 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380610 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176003 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379488 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000902 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000193 :DIS : CHARGE DISTANCE ( 0.0006659 for atom 1 spin 1) 0.0002889 :BIG check (qbig,qrms,qtot) 0.222D-03 0.273D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15043 DISTAN 0.0001788 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003574 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 0.9962 Expected 0.0056 Next 0.0055 All 0.9964 :INFO : Bounds 0.909D-01 0.200D+00 0.181D+02 0.909D-01 :DIRM : MEMORY 8/8 RESCALE 4.503 RED 0.996 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.909D-01 0.551D-02 :DIRP : |BROYD|= 0.482D-04 |PRATT|= 0.283D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.139D-02 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529508 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176030 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379495 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.508 0.000 0.000 175.508 partial forces :FOR003: 3.ATOM 1.708 0.000 0.000 1.708 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.508 partial forces :FCA003: 3.ATOM 0.000 0.000 1.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.508000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.77562 *10**21 V / m**2 V20 TOT/SRF= 0.67171 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38781 0.00000 0.00000 -0.38781 0.00000 0.00000 0.00000 -0.38781 0.00000 0.00000 -0.38781 0.00000 0.00000 0.00000 0.77562 0.00000 0.00000 0.77562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78271 *10**21 V / m**2 V20 TOT/SRF= -2.40990 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39136 0.00000 0.00000 1.39136 0.00000 0.00000 0.00000 1.39136 0.00000 0.00000 1.39136 0.00000 0.00000 0.00000 -2.78271 0.00000 0.00000 -2.78271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83825 *10**21 V / m**2 V20 TOT/SRF= -1.59198 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91913 0.00000 0.00000 0.91913 0.00000 0.00000 0.00000 0.91913 0.00000 0.00000 0.91913 0.00000 0.00000 0.00000 -1.83825 0.00000 0.00000 -1.83825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68035 *10**21 V / m**2 V20 TOT/SRF= 1.45522 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 -0.84017 0.00000 0.00000 -0.84017 0.00000 0.00000 0.00000 1.68035 0.00000 0.00000 1.68035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.584 0.000 0.000 780.584 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.208 0.000 0.000 -142.208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437049E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638346E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638346E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171130E-01 :DEN : DENSITY INTEGRALS = -11403.535123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21481 -0.45155 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836490 -3.4836490 -3.4789413 -3.4789413 -3.4734625 :EIG00006: -3.4724475 -2.0988226 -2.0987559 -2.0979040 -2.0978755 :EIG00011: -2.0977780 -2.0977780 -2.0977241 -2.0977241 -2.0965247 :EIG00016: -2.0965172 -2.0872633 -2.0826634 -1.3188078 -1.2844199 :EIG00021: -0.7669321 -0.7669321 -0.7627031 -0.7591905 -0.7591905 :EIG00026: -0.7488840 -0.4059557 -0.3169370 0.0156458 0.0182889 :EIG00031: 0.0182889 0.0391422 0.1086709 0.1086709 0.1355737 :EIG00036: 0.1762687 0.2073127 0.2073127 0.2525130 0.2774644 :EIG00041: 0.2774644 0.3557176 0.3925861 0.3950690 0.4222255 :EIG00046: 0.4222255 0.4389221 0.5192190 0.6254878 0.6254878 :EIG00051: 0.6770415 0.6781890 0.7128826 0.7232791 0.8581584 :EIG00056: 0.8863307 0.9141498 0.9264765 0.9314417 0.9534540 :EIG00061: 0.9534540 0.9553388 0.9752278 0.9752278 1.0668395 :EIG00066: 1.0668395 1.0899588 1.1743985 1.2648390 1.2648390 :EIG00071: 1.2708139 1.3248177 1.4001296 1.4472645 1.4522495 :EIG00076: 1.4522495 1.4640591 1.4640591 1.5429706 1.6150088 :EIG00081: 1.6231885 1.7366645 1.7366645 1.7552121 1.8074397 :EIG00086: 1.8136854 1.8136854 1.8222957 1.8752636 1.9959498 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200635 0.240822 2.00000000 :BAN00039: 39 0.215499 0.297503 2.00000000 :BAN00040: 40 0.234394 0.297503 2.00000000 :BAN00041: 41 0.267090 0.324446 2.00000000 :BAN00042: 42 0.298221 0.357396 2.00000000 :BAN00043: 43 0.304870 0.395067 2.00000000 :BAN00044: 44 0.304870 0.399434 2.00000000 :BAN00045: 45 0.357344 0.422404 1.93188401 :BAN00046: 46 0.358557 0.422404 1.90227001 :BAN00047: 47 0.379047 0.521292 0.08618923 :BAN00048: 48 0.379047 0.534113 0.07965674 :BAN00049: 49 0.464439 0.625488 0.00000000 :BAN00050: 50 0.464439 0.625488 0.00000000 :BAN00051: 51 0.662020 0.781326 0.00000000 :BAN00052: 52 0.678189 0.807564 0.00000000 :BAN00053: 53 0.712883 0.835205 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90446 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50335 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1882 0.0270 2.1229 4.3117 0.0000 1.3022 1.2687 1.1688 2.4485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3709 0.2147 6.1140 0.3393 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.685561 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.6002 0.2169 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749454 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538222 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808164 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496693 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615781 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158860338 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378966242 Ry :2S 001: 2S -59.303564709 Ry :2PP001: 2P* -51.005747577 Ry :2P 001: 2P -50.088327250 Ry :3S 001: 3S -5.972152212 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.065 0.000 0.000 -605.065 :1S 002: 1S -860.201275415 Ry :2S 002: 2S -108.334361045 Ry :2PP002: 2P* -96.690819933 Ry :2P 002: 2P -94.003547914 Ry :3S 002: 3S -13.091688299 Ry :3PP002: 3P* -9.180659280 Ry :3P 002: 3P -8.811619815 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.917 0.000 0.000 143.917 :1S 003: 1S -1169.979366279 Ry :2S 003: 2S -157.590173952 Ry :2PP003: 2P* -143.328411354 Ry :2P 003: 2P -138.300403814 Ry :3S 003: 3S -23.588871269 Ry :3PP003: 3P* -18.410092901 Ry :3P 003: 3P -17.639324770 Ry :3DD003: 3D* -8.552497863 Ry :3D 003: 3D -8.418002015 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423099 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949340 0.000000 14883.123568 14889.072907 :RTO002: 2 38.932765 0.000000 34991.547955 35030.480719 :RTO003: 3 135.809032 0.000000 59854.015120 59989.824152 :RTO004: 4 23.399051 0.000000 439.210896 462.609946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0520314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180122 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380594 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529508 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176030 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379495 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000883 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0006527 for atom 1 spin 1) 0.0002833 :BIG check (qbig,qrms,qtot) 0.218D-03 0.268D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15044 DISTAN 0.0001757 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003520 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.9839 Expected 0.0055 Next 0.1385 All 0.9847 :INFO : Bounds 0.923D-01 0.200D+00 0.722D+00 0.923D-01 :DIRM : MEMORY 8/8 RESCALE 4.658 RED 0.984 PRED 0.006 NEXT 0.139 :INFO : DMIXM and Projections 0.923D-01 0.139D+00 :DIRP : |BROYD|= 0.298D-02 |PRATT|= 0.292D-03 ANGLE= 25.4 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.139D-02 ANGLE= 26.3 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177780 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379854 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.519 0.000 0.000 175.519 partial forces :FOR003: 3.ATOM 1.709 0.000 0.000 1.709 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.519 partial forces :FCA003: 3.ATOM 0.000 0.000 1.709 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.519000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.709000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.71652 *10**21 V / m**2 V20 TOT/SRF= 0.62053 -0.03345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35826 0.00000 0.00000 -0.35826 0.00000 0.00000 0.00000 -0.35826 0.00000 0.00000 -0.35826 0.00000 0.00000 0.00000 0.71652 0.00000 0.00000 0.71652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79497 *10**21 V / m**2 V20 TOT/SRF= -2.42051 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39748 0.00000 0.00000 1.39748 0.00000 0.00000 0.00000 1.39748 0.00000 0.00000 1.39748 0.00000 0.00000 0.00000 -2.79497 0.00000 0.00000 -2.79497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.84232 *10**21 V / m**2 V20 TOT/SRF= -1.59550 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92116 0.00000 0.00000 0.92116 0.00000 0.00000 0.00000 0.92116 0.00000 0.00000 0.92116 0.00000 0.00000 0.00000 -1.84232 0.00000 0.00000 -1.84232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68064 *10**21 V / m**2 V20 TOT/SRF= 1.45547 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 1.68064 0.00000 0.00000 1.68064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.966 0.000 0.000 779.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.843 0.000 0.000 -142.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437440E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437440E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637752E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :DEN : DENSITY INTEGRALS = -11403.541768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45194 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21510 -0.45194 -0.76316 v5,v5c,v5x -0.36596 0.32814 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838569 -3.4838569 -3.4791486 -3.4791486 -3.4734026 :EIG00006: -3.4723873 -2.0988058 -2.0987392 -2.0978873 -2.0978588 :EIG00011: -2.0977576 -2.0977576 -2.0977037 -2.0977037 -2.0965026 :EIG00016: -2.0964950 -2.0871718 -2.0825721 -1.3187128 -1.2843242 :EIG00021: -0.7668445 -0.7668445 -0.7626153 -0.7591027 -0.7591027 :EIG00026: -0.7487970 -0.4060097 -0.3169611 0.0157218 0.0183823 :EIG00031: 0.0183823 0.0392346 0.1087651 0.1087651 0.1355301 :EIG00036: 0.1761433 0.2072520 0.2072520 0.2522688 0.2773998 :EIG00041: 0.2773998 0.3556897 0.3925728 0.3948323 0.4221582 :EIG00046: 0.4221582 0.4386664 0.5192055 0.6254734 0.6254734 :EIG00051: 0.6770630 0.6781933 0.7129117 0.7231834 0.8582055 :EIG00056: 0.8864066 0.9141968 0.9265491 0.9314108 0.9534342 :EIG00061: 0.9534342 0.9553854 0.9752644 0.9752644 1.0668660 :EIG00066: 1.0668660 1.0899816 1.1744015 1.2648496 1.2648496 :EIG00071: 1.2708020 1.3248670 1.4000736 1.4472375 1.4522136 :EIG00076: 1.4522136 1.4640874 1.4640874 1.5429239 1.6149972 :EIG00081: 1.6231999 1.7366699 1.7366699 1.7552267 1.8074602 :EIG00086: 1.8136823 1.8136823 1.8223257 1.8752712 1.9959722 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200534 0.240753 2.00000000 :BAN00039: 39 0.215428 0.297421 2.00000000 :BAN00040: 40 0.234311 0.297421 2.00000000 :BAN00041: 41 0.267007 0.324272 2.00000000 :BAN00042: 42 0.298103 0.357367 2.00000000 :BAN00043: 43 0.304844 0.394830 2.00000000 :BAN00044: 44 0.304844 0.399421 2.00000000 :BAN00045: 45 0.357292 0.422337 1.93186729 :BAN00046: 46 0.358503 0.422337 1.90226050 :BAN00047: 47 0.378983 0.521245 0.08615527 :BAN00048: 48 0.378983 0.534067 0.07971694 :BAN00049: 49 0.464287 0.625473 0.00000000 :BAN00050: 50 0.464287 0.625473 0.00000000 :BAN00051: 51 0.662057 0.781334 0.00000000 :BAN00052: 52 0.678193 0.807576 0.00000000 :BAN00053: 53 0.712912 0.835184 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90436 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1889 0.0270 2.1228 4.3117 0.0000 1.3019 1.2698 1.1694 2.4479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3709 0.2146 6.1146 0.3392 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.766279 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1970 1.5999 0.2168 0.0566 0.3258 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.744939 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538144 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807598 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496645 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616580 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.159397309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6540759118 = 26.2410978946 sum_i Sigma_oo(i)*n(i)/2= 82.3405463382 *n/2= 82.3221352173 :EORB -0.68619212158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378897893 Ry :2S 001: 2S -59.303546858 Ry :2PP001: 2P* -51.005721469 Ry :2P 001: 2P -50.088301908 Ry :3S 001: 3S -5.972266018 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.177 0.000 0.000 -604.177 :1S 002: 1S -860.201261921 Ry :2S 002: 2S -108.334355656 Ry :2PP002: 2P* -96.690814022 Ry :2P 002: 2P -94.003542080 Ry :3S 002: 3S -13.091667617 Ry :3PP002: 3P* -9.180638543 Ry :3P 002: 3P -8.811598738 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.434 0.000 0.000 144.434 :1S 003: 1S -1169.979255143 Ry :2S 003: 2S -157.590065526 Ry :2PP003: 2P* -143.328302410 Ry :2P 003: 2P -138.300294958 Ry :3S 003: 3S -23.588769529 Ry :3PP003: 3P* -18.409991110 Ry :3P 003: 3P -17.639223150 Ry :3DD003: 3D* -8.552395975 Ry :3D 003: 3D -8.417900188 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733297620 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950412 0.000000 14883.121493 14889.071905 :RTO002: 2 38.932065 0.000000 34991.550500 35030.482564 :RTO003: 3 135.808073 0.000000 59854.014403 59989.822476 :RTO004: 4 23.398914 0.000000 439.210831 462.609746 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379814 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177780 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379854 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003010 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000668 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000103 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000272 :DIS : CHARGE DISTANCE ( 0.0003010 for atom 1 spin 1) 0.0001013 :BIG check (qbig,qrms,qtot) 0.100D-03 0.110D-03 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15068 DISTAN 0.0000637 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000806 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 0.3031 Expected 0.1385 Next 0.9748 All 0.2360 :INFO : Bounds 0.185D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.515 RED 0.303 PRED 0.139 NEXT 0.975 :INFO : DMIXM and Projections 0.103D+00 0.975D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.114D-03 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.446D-03 |PRATT|= 0.365D-03 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897224 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379844 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.720419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.789 0.000 0.000 175.789 partial forces :FOR003: 3.ATOM 1.591 0.000 0.000 1.591 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.789 partial forces :FCA003: 3.ATOM 0.000 0.000 1.591 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.789000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.591000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40756E+00 :EFG001: EFG = 0.71686 *10**21 V / m**2 V20 TOT/SRF= 0.62082 -0.03345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35843 0.00000 0.00000 -0.35843 0.00000 0.00000 0.00000 -0.35843 0.00000 0.00000 -0.35843 0.00000 0.00000 0.00000 0.71686 0.00000 0.00000 0.71686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79479 *10**21 V / m**2 V20 TOT/SRF= -2.42036 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39740 0.00000 0.00000 1.39740 0.00000 0.00000 0.00000 1.39740 0.00000 0.00000 1.39740 0.00000 0.00000 0.00000 -2.79479 0.00000 0.00000 -2.79479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.84164 *10**21 V / m**2 V20 TOT/SRF= -1.59491 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92082 0.00000 0.00000 0.92082 0.00000 0.00000 0.00000 0.92082 0.00000 0.00000 0.92082 0.00000 0.00000 0.00000 -1.84164 0.00000 0.00000 -1.84164 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68062 *10**21 V / m**2 V20 TOT/SRF= 1.45546 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 1.68062 0.00000 0.00000 1.68062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.978 0.000 0.000 779.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.642 0.000 0.000 -142.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437508E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437508E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637754E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637754E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171112E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171112E-01 :DEN : DENSITY INTEGRALS = -11403.540575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45193 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21510 -0.45193 -0.76317 v5,v5c,v5x -0.36597 0.32813 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838627 -3.4838627 -3.4791540 -3.4791540 -3.4734086 :EIG00006: -3.4723932 -2.0987986 -2.0987319 -2.0978801 -2.0978516 :EIG00011: -2.0977507 -2.0977507 -2.0976968 -2.0976968 -2.0964959 :EIG00016: -2.0964883 -2.0871779 -2.0825782 -1.3187239 -1.2843356 :EIG00021: -0.7668504 -0.7668504 -0.7626213 -0.7591085 -0.7591085 :EIG00026: -0.7488030 -0.4060045 -0.3169574 0.0157127 0.0183716 :EIG00031: 0.0183716 0.0392241 0.1087539 0.1087539 0.1355321 :EIG00036: 0.1761440 0.2072532 0.2072532 0.2522691 0.2774027 :EIG00041: 0.2774027 0.3556881 0.3925708 0.3948291 0.4221578 :EIG00046: 0.4221578 0.4386629 0.5192046 0.6254724 0.6254724 :EIG00051: 0.6770611 0.6781937 0.7129110 0.7231831 0.8582022 :EIG00056: 0.8864013 0.9141937 0.9265446 0.9314124 0.9534345 :EIG00061: 0.9534345 0.9553811 0.9752624 0.9752624 1.0668638 :EIG00066: 1.0668638 1.0899814 1.1743991 1.2648482 1.2648482 :EIG00071: 1.2708026 1.3248638 1.4000748 1.4472412 1.4522147 :EIG00076: 1.4522147 1.4640845 1.4640845 1.5429276 1.6149970 :EIG00081: 1.6231984 1.7366696 1.7366696 1.7552221 1.8074589 :EIG00086: 1.8136821 1.8136821 1.8223238 1.8752731 1.9959697 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200537 0.240756 2.00000000 :BAN00039: 39 0.215429 0.297424 2.00000000 :BAN00040: 40 0.234312 0.297424 2.00000000 :BAN00041: 41 0.267009 0.324271 2.00000000 :BAN00042: 42 0.298103 0.357365 2.00000000 :BAN00043: 43 0.304843 0.394827 2.00000000 :BAN00044: 44 0.304843 0.399419 2.00000000 :BAN00045: 45 0.357290 0.422336 1.93187222 :BAN00046: 46 0.358500 0.422336 1.90226375 :BAN00047: 47 0.378980 0.521244 0.08616041 :BAN00048: 48 0.378980 0.534066 0.07971860 :BAN00049: 49 0.464284 0.625472 0.00000000 :BAN00050: 50 0.464284 0.625472 0.00000000 :BAN00051: 51 0.662056 0.781333 0.00000000 :BAN00052: 52 0.678194 0.807576 0.00000000 :BAN00053: 53 0.712911 0.835183 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90436 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054565 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1900 0.0270 2.1228 4.3116 0.0000 1.3035 1.2696 1.1709 2.4460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1158 0.3390 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.792654 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818105 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611310.0156 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1970 1.5995 0.2168 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.775803 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812691 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496626 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616863 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162936736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378950059 Ry :2S 001: 2S -59.303582858 Ry :2PP001: 2P* -51.005759826 Ry :2P 001: 2P -50.088340050 Ry :3S 001: 3S -5.972273706 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.227 0.000 0.000 -604.227 :1S 002: 1S -860.201248435 Ry :2S 002: 2S -108.334343002 Ry :2PP002: 2P* -96.690801130 Ry :2P 002: 2P -94.003529219 Ry :3S 002: 3S -13.091660285 Ry :3PP002: 3P* -9.180631279 Ry :3P 002: 3P -8.811591591 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.276 0.000 0.000 144.276 :1S 003: 1S -1169.979265823 Ry :2S 003: 2S -157.590075291 Ry :2PP003: 2P* -143.328312341 Ry :2P 003: 2P -138.300304862 Ry :3S 003: 3S -23.588777475 Ry :3PP003: 3P* -18.409999074 Ry :3P 003: 3P -17.639231071 Ry :3DD003: 3D* -8.552403967 Ry :3D 003: 3D -8.417908165 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733314199 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949149 0.000000 14883.122067 14889.071216 :RTO002: 2 38.929003 0.000000 34991.550020 35030.479023 :RTO003: 3 135.807169 0.000000 59854.014540 59989.821709 :RTO004: 4 23.398900 0.000000 439.210841 462.609741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378684 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897224 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379844 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010251 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000906 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000308 :DIS : CHARGE DISTANCE ( 0.0010251 for atom 1 spin 1) 0.0003969 :BIG check (qbig,qrms,qtot) 0.342D-03 0.396D-03 0.397D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15063 DISTAN 0.0001725 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002627 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 2.9968 Expected 0.9748 Next 0.2845 All 3.2114 :INFO : Bounds 0.513D-01 0.200D+00 0.351D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.441 RED 2.997 PRED 0.975 NEXT 0.285 :INFO : DMIXM and Projections 0.513D-01 0.285D+00 :DIRP : |BROYD|= 0.539D-03 |PRATT|= 0.152D-03 ANGLE= 144.8 DEGREES :DIRB : |BROYD|= 0.216D-02 |PRATT|= 0.585D-03 ANGLE= 143.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379915 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728246 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.751 0.000 0.000 175.751 partial forces :FOR003: 3.ATOM 1.634 0.000 0.000 1.634 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.751 partial forces :FCA003: 3.ATOM 0.000 0.000 1.634 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.751000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.634000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40752E+00 :EFG001: EFG = 0.70799 *10**21 V / m**2 V20 TOT/SRF= 0.61314 -0.03349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35400 0.00000 0.00000 -0.35400 0.00000 0.00000 0.00000 -0.35400 0.00000 0.00000 -0.35400 0.00000 0.00000 0.00000 0.70799 0.00000 0.00000 0.70799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79539 *10**21 V / m**2 V20 TOT/SRF= -2.42088 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39770 0.00000 0.00000 1.39770 0.00000 0.00000 0.00000 1.39770 0.00000 0.00000 1.39770 0.00000 0.00000 0.00000 -2.79539 0.00000 0.00000 -2.79539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10445E+00 :EFG003: EFG = -1.84262 *10**21 V / m**2 V20 TOT/SRF= -1.59575 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92131 0.00000 0.00000 0.92131 0.00000 0.00000 0.00000 0.92131 0.00000 0.00000 0.92131 0.00000 0.00000 0.00000 -1.84262 0.00000 0.00000 -1.84262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54444E+00 :EFG004: EFG = 1.68067 *10**21 V / m**2 V20 TOT/SRF= 1.45550 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 -0.84033 0.00000 0.00000 -0.84033 0.00000 0.00000 0.00000 1.68067 0.00000 0.00000 1.68067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.945 0.000 0.000 779.945 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.936 0.000 0.000 -142.936 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437699E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437699E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637630E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637630E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :DEN : DENSITY INTEGRALS = -11403.542629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45200 0.32815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21515 -0.45200 -0.76315 v5,v5c,v5x -0.36595 0.32815 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838951 -3.4838951 -3.4791863 -3.4791863 -3.4734013 :EIG00006: -3.4723858 -2.0988002 -2.0987335 -2.0978817 -2.0978532 :EIG00011: -2.0977518 -2.0977518 -2.0976979 -2.0976979 -2.0964967 :EIG00016: -2.0964891 -2.0871562 -2.0825566 -1.3186977 -1.2843090 :EIG00021: -0.7668294 -0.7668294 -0.7626007 -0.7590875 -0.7590875 :EIG00026: -0.7487825 -0.4060189 -0.3169650 0.0157340 0.0183972 :EIG00031: 0.0183972 0.0392495 0.1087800 0.1087800 0.1355215 :EIG00036: 0.1761210 0.2072387 0.2072387 0.2522258 0.2773870 :EIG00041: 0.2773870 0.3556793 0.3925662 0.3947899 0.4221429 :EIG00046: 0.4221429 0.4386208 0.5192029 0.6254688 0.6254688 :EIG00051: 0.6770656 0.6781940 0.7129166 0.7231659 0.8582132 :EIG00056: 0.8864197 0.9142048 0.9265618 0.9314044 0.9534309 :EIG00061: 0.9534309 0.9553928 0.9752705 0.9752705 1.0668705 :EIG00066: 1.0668705 1.0899849 1.1744017 1.2648513 1.2648513 :EIG00071: 1.2707997 1.3248754 1.4000636 1.4472329 1.4522065 :EIG00076: 1.4522065 1.4640920 1.4640920 1.5429150 1.6149950 :EIG00081: 1.6232014 1.7366706 1.7366706 1.7552286 1.8074638 :EIG00086: 1.8136818 1.8136818 1.8223307 1.8752718 1.9959759 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200516 0.240741 2.00000000 :BAN00039: 39 0.215413 0.297405 2.00000000 :BAN00040: 40 0.234295 0.297405 2.00000000 :BAN00041: 41 0.266991 0.324239 2.00000000 :BAN00042: 42 0.298080 0.357356 2.00000000 :BAN00043: 43 0.304837 0.394788 2.00000000 :BAN00044: 44 0.304837 0.399415 2.00000000 :BAN00045: 45 0.357278 0.422321 1.93187075 :BAN00046: 46 0.358489 0.422321 1.90226307 :BAN00047: 47 0.378966 0.521235 0.08614847 :BAN00048: 48 0.378966 0.534059 0.07972194 :BAN00049: 49 0.464258 0.625469 0.00000000 :BAN00050: 50 0.464258 0.625469 0.00000000 :BAN00051: 51 0.662064 0.781334 0.00000000 :BAN00052: 52 0.678194 0.807578 0.00000000 :BAN00053: 53 0.712917 0.835180 0.00000000 Energy to separate low and high energystates: -0.04881 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90434 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1901 0.0270 2.1228 4.3117 0.0000 1.3035 1.2698 1.1710 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1159 0.3390 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.804577 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611210.0156 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1970 1.5995 0.2167 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.775043 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1449 0.1672 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812548 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496612 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0557 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617062 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162943673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378902534 Ry :2S 001: 2S -59.303555967 Ry :2PP001: 2P* -51.005729765 Ry :2P 001: 2P -50.088310281 Ry :3S 001: 3S -5.972291029 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.092 0.000 0.000 -604.092 :1S 002: 1S -860.201254472 Ry :2S 002: 2S -108.334350018 Ry :2PP002: 2P* -96.690808189 Ry :2P 002: 2P -94.003536275 Ry :3S 002: 3S -13.091661496 Ry :3PP002: 3P* -9.180632437 Ry :3P 002: 3P -8.811592620 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.508 0.000 0.000 144.508 :1S 003: 1S -1169.979237032 Ry :2S 003: 2S -157.590047708 Ry :2PP003: 2P* -143.328284532 Ry :2P 003: 2P -138.300277091 Ry :3S 003: 3S -23.588752525 Ry :3PP003: 3P* -18.409974101 Ry :3P 003: 3P -17.639206162 Ry :3DD003: 3D* -8.552378954 Ry :3D 003: 3D -8.417883175 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733279012 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949402 0.000000 14883.121262 14889.070664 :RTO002: 2 38.928908 0.000000 34991.550775 35030.479682 :RTO003: 3 135.806958 0.000000 59854.014312 59989.821270 :RTO004: 4 23.398864 0.000000 439.210824 462.609688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1851627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172544 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378522 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379915 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000436 :DIS : CHARGE DISTANCE ( 0.0011812 for atom 1 spin 1) 0.0004629 :BIG check (qbig,qrms,qtot) 0.394D-03 0.458D-03 0.463D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15069 DISTAN 0.0002079 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003160 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 1.2041 Expected 0.2845 Next 0.2237 All 1.2031 :INFO : Bounds 0.426D-01 0.200D+00 0.447D+00 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 4.372 RED 1.204 PRED 0.285 NEXT 0.224 :INFO : DMIXM and Projections 0.426D-01 0.224D+00 :DIRP : |BROYD|= 0.456D-03 |PRATT|= 0.150D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.584D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527307 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177718 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379856 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728277 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.853 0.000 0.000 175.853 partial forces :FOR003: 3.ATOM 1.572 0.000 0.000 1.572 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.853 partial forces :FCA003: 3.ATOM 0.000 0.000 1.572 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.853000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.572000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40757E+00 :EFG001: EFG = 0.71014 *10**21 V / m**2 V20 TOT/SRF= 0.61500 -0.03347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35507 0.00000 0.00000 -0.35507 0.00000 0.00000 0.00000 -0.35507 0.00000 0.00000 -0.35507 0.00000 0.00000 0.00000 0.71014 0.00000 0.00000 0.71014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79868 *10**21 V / m**2 V20 TOT/SRF= -2.42372 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39934 0.00000 0.00000 1.39934 0.00000 0.00000 0.00000 1.39934 0.00000 0.00000 1.39934 0.00000 0.00000 0.00000 -2.79868 0.00000 0.00000 -2.79868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.84157 *10**21 V / m**2 V20 TOT/SRF= -1.59484 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92078 0.00000 0.00000 0.92078 0.00000 0.00000 0.00000 0.92078 0.00000 0.00000 0.92078 0.00000 0.00000 0.00000 -1.84157 0.00000 0.00000 -1.84157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68064 *10**21 V / m**2 V20 TOT/SRF= 1.45547 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 -0.84032 0.00000 0.00000 -0.84032 0.00000 0.00000 0.00000 1.68064 0.00000 0.00000 1.68064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.815 0.000 0.000 779.815 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.458 0.000 0.000 -142.458 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637759E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637759E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171116E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171116E-01 :DEN : DENSITY INTEGRALS = -11403.539553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45194 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21510 -0.45194 -0.76316 v5,v5c,v5x -0.36597 0.32812 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838826 -3.4838826 -3.4791740 -3.4791740 -3.4733974 :EIG00006: -3.4723819 -2.0987926 -2.0987259 -2.0978741 -2.0978456 :EIG00011: -2.0977442 -2.0977442 -2.0976903 -2.0976903 -2.0964891 :EIG00016: -2.0964816 -2.0871807 -2.0825809 -1.3187311 -1.2843431 :EIG00021: -0.7668533 -0.7668533 -0.7626235 -0.7591114 -0.7591114 :EIG00026: -0.7488054 -0.4060010 -0.3169547 0.0157064 0.0183647 :EIG00031: 0.0183647 0.0392173 0.1087466 0.1087466 0.1355341 :EIG00036: 0.1761374 0.2072559 0.2072559 0.2522538 0.2774053 :EIG00041: 0.2774053 0.3556940 0.3925745 0.3948099 0.4221592 :EIG00046: 0.4221592 0.4386418 0.5192025 0.6254731 0.6254731 :EIG00051: 0.6770614 0.6781946 0.7129120 0.7231771 0.8582009 :EIG00056: 0.8863984 0.9141924 0.9265424 0.9314147 0.9534333 :EIG00061: 0.9534333 0.9553791 0.9752620 0.9752620 1.0668622 :EIG00066: 1.0668622 1.0899839 1.1743961 1.2648468 1.2648468 :EIG00071: 1.2708030 1.3248624 1.4000730 1.4472445 1.4522153 :EIG00076: 1.4522153 1.4640825 1.4640825 1.5429312 1.6149962 :EIG00081: 1.6231979 1.7366698 1.7366698 1.7552174 1.8074582 :EIG00086: 1.8136814 1.8136814 1.8223234 1.8752777 1.9959678 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200535 0.240756 2.00000000 :BAN00039: 39 0.215430 0.297426 2.00000000 :BAN00040: 40 0.234310 0.297426 2.00000000 :BAN00041: 41 0.267009 0.324261 2.00000000 :BAN00042: 42 0.298101 0.357371 2.00000000 :BAN00043: 43 0.304843 0.394808 2.00000000 :BAN00044: 44 0.304843 0.399423 2.00000000 :BAN00045: 45 0.357292 0.422338 1.93185959 :BAN00046: 46 0.358501 0.422338 1.90224993 :BAN00047: 47 0.378981 0.521242 0.08616080 :BAN00048: 48 0.378981 0.534062 0.07972968 :BAN00049: 49 0.464275 0.625473 0.00000000 :BAN00050: 50 0.464275 0.625473 0.00000000 :BAN00051: 51 0.662056 0.781333 0.00000000 :BAN00052: 52 0.678195 0.807577 0.00000000 :BAN00053: 53 0.712912 0.835181 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90436 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50302 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1900 0.0269 2.1228 4.3116 0.0000 1.3035 1.2697 1.1710 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1158 0.3390 0.0207 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.802314 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611310.0156 0.0104 0.5468 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1970 1.5995 0.2168 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.775460 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812744 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496630 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616841 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163110060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379003238 Ry :2S 001: 2S -59.303619180 Ry :2PP001: 2P* -51.005798517 Ry :2P 001: 2P -50.088378526 Ry :3S 001: 3S -5.972284192 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.132 0.000 0.000 -604.132 :1S 002: 1S -860.201237989 Ry :2S 002: 2S -108.334333421 Ry :2PP002: 2P* -96.690791372 Ry :2P 002: 2P -94.003519484 Ry :3S 002: 3S -13.091653592 Ry :3PP002: 3P* -9.180624641 Ry :3P 002: 3P -8.811585019 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.140 0.000 0.000 144.140 :1S 003: 1S -1169.979272007 Ry :2S 003: 2S -157.590080701 Ry :2PP003: 2P* -143.328317890 Ry :2P 003: 2P -138.300310387 Ry :3S 003: 3S -23.588781469 Ry :3PP003: 3P* -18.410003083 Ry :3P 003: 3P -17.639235046 Ry :3DD003: 3D* -8.552407994 Ry :3D 003: 3D -8.417912180 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733324071 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949109 0.000000 14883.122652 14889.071761 :RTO002: 2 38.928939 0.000000 34991.549728 35030.478667 :RTO003: 3 135.807181 0.000000 59854.014638 59989.821819 :RTO004: 4 23.398912 0.000000 439.210845 462.609758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172787 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378682 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177718 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379856 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004530 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000924 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000264 :DIS : CHARGE DISTANCE ( 0.0009833 for atom 1 spin 1) 0.0003888 :BIG check (qbig,qrms,qtot) 0.328D-03 0.384D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15062 DISTAN 0.0001749 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002675 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 0.8440 Expected 0.2237 Next 0.1013 All 0.8462 :INFO : Bounds 0.504D-01 0.200D+00 0.987D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.308 RED 0.844 PRED 0.224 NEXT 0.101 :INFO : DMIXM and Projections 0.504D-01 0.101D+00 :DIRP : |BROYD|= 0.518D-03 |PRATT|= 0.147D-03 ANGLE= 27.5 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.584D-03 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896909 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177263 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379783 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.683 0.000 0.000 175.683 partial forces :FOR003: 3.ATOM 1.682 0.000 0.000 1.682 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.683 partial forces :FCA003: 3.ATOM 0.000 0.000 1.682 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.683000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.682000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40761E+00 :EFG001: EFG = 0.71648 *10**21 V / m**2 V20 TOT/SRF= 0.62049 -0.03342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35824 0.00000 0.00000 -0.35824 0.00000 0.00000 0.00000 -0.35824 0.00000 0.00000 -0.35824 0.00000 0.00000 0.00000 0.71648 0.00000 0.00000 0.71648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.80011 *10**21 V / m**2 V20 TOT/SRF= -2.42497 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40006 0.00000 0.00000 1.40006 0.00000 0.00000 0.00000 1.40006 0.00000 0.00000 1.40006 0.00000 0.00000 0.00000 -2.80011 0.00000 0.00000 -2.80011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.84071 *10**21 V / m**2 V20 TOT/SRF= -1.59410 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92035 0.00000 0.00000 0.92035 0.00000 0.00000 0.00000 0.92035 0.00000 0.00000 0.92035 0.00000 0.00000 0.00000 -1.84071 0.00000 0.00000 -1.84071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68057 *10**21 V / m**2 V20 TOT/SRF= 1.45541 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 -0.84028 0.00000 0.00000 -0.84028 0.00000 0.00000 0.00000 1.68057 0.00000 0.00000 1.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.804 0.000 0.000 779.804 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.239 0.000 0.000 -142.239 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039388E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637912E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637912E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171122E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171122E-01 :DEN : DENSITY INTEGRALS = -11403.537340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45187 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21504 -0.45187 -0.76317 v5,v5c,v5x -0.36599 0.32810 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838448 -3.4838448 -3.4791367 -3.4791367 -3.4733876 :EIG00006: -3.4723722 -2.0987980 -2.0987313 -2.0978796 -2.0978510 :EIG00011: -2.0977497 -2.0977497 -2.0976958 -2.0976958 -2.0964947 :EIG00016: -2.0964872 -2.0872043 -2.0826044 -1.3187568 -1.2843690 :EIG00021: -0.7668763 -0.7668763 -0.7626456 -0.7591344 -0.7591344 :EIG00026: -0.7488274 -0.4059867 -0.3169486 0.0156853 0.0183394 :EIG00031: 0.0183394 0.0391923 0.1087212 0.1087212 0.1355474 :EIG00036: 0.1761627 0.2072769 0.2072769 0.2523017 0.2774247 :EIG00041: 0.2774247 0.3557146 0.3925878 0.3948537 0.4221822 :EIG00046: 0.4221822 0.4386885 0.5192042 0.6254798 0.6254798 :EIG00051: 0.6770582 0.6781940 0.7129059 0.7231962 0.8581890 :EIG00056: 0.8863780 0.9141799 0.9265231 0.9314258 0.9534367 :EIG00061: 0.9534367 0.9553675 0.9752530 0.9752530 1.0668546 :EIG00066: 1.0668546 1.0899817 1.1743934 1.2648429 1.2648429 :EIG00071: 1.2708058 1.3248496 1.4000850 1.4472527 1.4522255 :EIG00076: 1.4522255 1.4640745 1.4640745 1.5429463 1.6149985 :EIG00081: 1.6231954 1.7366689 1.7366689 1.7552112 1.8074526 :EIG00086: 1.8136813 1.8136813 1.8223162 1.8752809 1.9959612 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200558 0.240771 2.00000000 :BAN00039: 39 0.215452 0.297449 2.00000000 :BAN00040: 40 0.234330 0.297449 2.00000000 :BAN00041: 41 0.267031 0.324300 2.00000000 :BAN00042: 42 0.298133 0.357392 2.00000000 :BAN00043: 43 0.304853 0.394852 2.00000000 :BAN00044: 44 0.304853 0.399435 2.00000000 :BAN00045: 45 0.357313 0.422361 1.93184742 :BAN00046: 46 0.358522 0.422361 1.90224025 :BAN00047: 47 0.379006 0.521254 0.08617538 :BAN00048: 48 0.379006 0.534071 0.07973694 :BAN00049: 49 0.464308 0.625480 0.00000000 :BAN00050: 50 0.464308 0.625480 0.00000000 :BAN00051: 51 0.662047 0.781332 0.00000000 :BAN00052: 52 0.678194 0.807575 0.00000000 :BAN00053: 53 0.712906 0.835184 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50305 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1899 0.0269 2.1228 4.3116 0.0000 1.3035 1.2696 1.1709 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1156 0.3390 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.794215 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611310.0156 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5996 0.2168 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.776413 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812972 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496643 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616650 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163019637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379049020 Ry :2S 001: 2S -59.303639471 Ry :2PP001: 2P* -51.005822584 Ry :2P 001: 2P -50.088402247 Ry :3S 001: 3S -5.972256705 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.247 0.000 0.000 -604.247 :1S 002: 1S -860.201242752 Ry :2S 002: 2S -108.334336032 Ry :2PP002: 2P* -96.690794142 Ry :2P 002: 2P -94.003522232 Ry :3S 002: 3S -13.091659426 Ry :3PP002: 3P* -9.180630495 Ry :3P 002: 3P -8.811590949 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.972 0.000 0.000 143.972 :1S 003: 1S -1169.979301793 Ry :2S 003: 2S -157.590109454 Ry :2PP003: 2P* -143.328346833 Ry :2P 003: 2P -138.300339298 Ry :3S 003: 3S -23.588808002 Ry :3PP003: 3P* -18.410029634 Ry :3P 003: 3P -17.639261542 Ry :3DD003: 3D* -8.552434574 Ry :3D 003: 3D -8.417938741 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733356926 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948805 0.000000 14883.123526 14889.072330 :RTO002: 2 38.929132 0.000000 34991.549003 35030.478134 :RTO003: 3 135.807432 0.000000 59854.014862 59989.822293 :RTO004: 4 23.398941 0.000000 439.210861 462.609802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173483 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378899 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896909 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177263 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379783 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000704 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000176 :DIS : CHARGE DISTANCE ( 0.0006404 for atom 1 spin 1) 0.0002681 :BIG check (qbig,qrms,qtot) 0.213D-03 0.258D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15056 DISTAN 0.0001339 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001838 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.7274 Expected 0.1013 Next 0.1295 All 0.6922 :INFO : Bounds 0.728D-01 0.200D+00 0.772D+00 0.728D-01 :DIRM : MEMORY 8/8 RESCALE 4.217 RED 0.727 PRED 0.101 NEXT 0.130 :INFO : DMIXM and Projections 0.728D-01 0.130D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.159D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.398D-03 |PRATT|= 0.583D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528106 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379767 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.557 0.000 0.000 175.557 partial forces :FOR003: 3.ATOM 1.733 0.000 0.000 1.733 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.557 partial forces :FCA003: 3.ATOM 0.000 0.000 1.733 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.557000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.733000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40763E+00 :EFG001: EFG = 0.71715 *10**21 V / m**2 V20 TOT/SRF= 0.62107 -0.03342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35857 0.00000 0.00000 -0.35857 0.00000 0.00000 0.00000 -0.35857 0.00000 0.00000 -0.35857 0.00000 0.00000 0.00000 0.71715 0.00000 0.00000 0.71715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.80022 *10**21 V / m**2 V20 TOT/SRF= -2.42506 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40011 0.00000 0.00000 1.40011 0.00000 0.00000 0.00000 1.40011 0.00000 0.00000 1.40011 0.00000 0.00000 0.00000 -2.80022 0.00000 0.00000 -2.80022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.84038 *10**21 V / m**2 V20 TOT/SRF= -1.59381 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92019 0.00000 0.00000 0.92019 0.00000 0.00000 0.00000 0.92019 0.00000 0.00000 0.92019 0.00000 0.00000 0.00000 -1.84038 0.00000 0.00000 -1.84038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.68054 *10**21 V / m**2 V20 TOT/SRF= 1.45539 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84027 0.00000 0.00000 -0.84027 0.00000 0.00000 0.00000 -0.84027 0.00000 0.00000 -0.84027 0.00000 0.00000 0.00000 1.68054 0.00000 0.00000 1.68054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.808 0.000 0.000 779.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.166 0.000 0.000 -142.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436960E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637934E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637934E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171123E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171123E-01 :DEN : DENSITY INTEGRALS = -11403.536885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45185 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21502 -0.45185 -0.76317 v5,v5c,v5x -0.36600 0.32810 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838362 -3.4838362 -3.4791281 -3.4791281 -3.4733812 :EIG00006: -3.4723659 -2.0987989 -2.0987323 -2.0978805 -2.0978519 :EIG00011: -2.0977506 -2.0977506 -2.0976967 -2.0976967 -2.0964957 :EIG00016: -2.0964882 -2.0872102 -2.0826103 -1.3187639 -1.2843762 :EIG00021: -0.7668820 -0.7668820 -0.7626511 -0.7591401 -0.7591401 :EIG00026: -0.7488328 -0.4059831 -0.3169470 0.0156794 0.0183325 :EIG00031: 0.0183325 0.0391854 0.1087141 0.1087141 0.1355511 :EIG00036: 0.1761683 0.2072829 0.2072829 0.2523121 0.2774301 :EIG00041: 0.2774301 0.3557216 0.3925925 0.3948631 0.4221889 :EIG00046: 0.4221889 0.4386985 0.5192045 0.6254822 0.6254822 :EIG00051: 0.6770578 0.6781939 0.7129045 0.7232007 0.8581862 :EIG00056: 0.8863729 0.9141768 0.9265183 0.9314288 0.9534373 :EIG00061: 0.9534373 0.9553645 0.9752508 0.9752508 1.0668526 :EIG00066: 1.0668526 1.0899816 1.1743925 1.2648418 1.2648418 :EIG00071: 1.2708065 1.3248466 1.4000878 1.4472549 1.4522281 :EIG00076: 1.4522281 1.4640724 1.4640724 1.5429506 1.6149989 :EIG00081: 1.6231948 1.7366688 1.7366688 1.7552092 1.8074512 :EIG00086: 1.8136812 1.8136812 1.8223144 1.8752824 1.9959596 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200563 0.240775 2.00000000 :BAN00039: 39 0.215458 0.297455 2.00000000 :BAN00040: 40 0.234335 0.297455 2.00000000 :BAN00041: 41 0.267037 0.324309 2.00000000 :BAN00042: 42 0.298141 0.357399 2.00000000 :BAN00043: 43 0.304856 0.394861 2.00000000 :BAN00044: 44 0.304856 0.399440 2.00000000 :BAN00045: 45 0.357320 0.422367 1.93184239 :BAN00046: 46 0.358528 0.422367 1.90223644 :BAN00047: 47 0.379014 0.521257 0.08617967 :BAN00048: 48 0.379014 0.534073 0.07974150 :BAN00049: 49 0.464317 0.625482 0.00000000 :BAN00050: 50 0.464317 0.625482 0.00000000 :BAN00051: 51 0.662044 0.781333 0.00000000 :BAN00052: 52 0.678194 0.807574 0.00000000 :BAN00053: 53 0.712905 0.835185 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054351 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1898 0.0269 2.1228 4.3116 0.0000 1.3035 1.2696 1.1709 2.4459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1156 0.3390 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.793706 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818175 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5996 0.2168 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.776668 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538058 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813034 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496647 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616593 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162982538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379055349 Ry :2S 001: 2S -59.303641365 Ry :2PP001: 2P* -51.005825158 Ry :2P 001: 2P -50.088404759 Ry :3S 001: 3S -5.972249220 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.285 0.000 0.000 -604.285 :1S 002: 1S -860.201242844 Ry :2S 002: 2S -108.334335689 Ry :2PP002: 2P* -96.690793812 Ry :2P 002: 2P -94.003521899 Ry :3S 002: 3S -13.091660432 Ry :3PP002: 3P* -9.180631510 Ry :3P 002: 3P -8.811591993 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.915 0.000 0.000 143.915 :1S 003: 1S -1169.979309680 Ry :2S 003: 2S -157.590116975 Ry :2PP003: 2P* -143.328354421 Ry :2P 003: 2P -138.300346874 Ry :3S 003: 3S -23.588814752 Ry :3PP003: 3P* -18.410036392 Ry :3P 003: 3P -17.639268281 Ry :3DD003: 3D* -8.552441343 Ry :3D 003: 3D -8.417945503 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733366368 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948733 0.000000 14883.123679 14889.072412 :RTO002: 2 38.929177 0.000000 34991.548784 35030.477960 :RTO003: 3 135.807495 0.000000 59854.014930 59989.822426 :RTO004: 4 23.398951 0.000000 439.210866 462.609817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173663 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378954 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528106 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379767 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003161 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000651 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0005939 for atom 1 spin 1) 0.0002475 :BIG check (qbig,qrms,qtot) 0.198D-03 0.239D-03 0.247D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15054 DISTAN 0.0001243 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001722 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 0.9327 Expected 0.1295 Next 0.1156 All 0.9364 :INFO : Bounds 0.777D-01 0.200D+00 0.865D+00 0.777D-01 :DIRM : MEMORY 8/8 RESCALE 4.135 RED 0.933 PRED 0.130 NEXT 0.116 :INFO : DMIXM and Projections 0.777D-01 0.116D+00 :DIRP : |BROYD|= 0.356D-03 |PRATT|= 0.154D-03 ANGLE= 24.2 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.582D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176809 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379721 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728202 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.523 0.000 0.000 175.523 partial forces :FOR003: 3.ATOM 1.749 0.000 0.000 1.749 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.523 partial forces :FCA003: 3.ATOM 0.000 0.000 1.749 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.523000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.749000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.71905 *10**21 V / m**2 V20 TOT/SRF= 0.62272 -0.03339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35953 0.00000 0.00000 -0.35953 0.00000 0.00000 0.00000 -0.35953 0.00000 0.00000 -0.35953 0.00000 0.00000 0.00000 0.71905 0.00000 0.00000 0.71905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80143 *10**21 V / m**2 V20 TOT/SRF= -2.42611 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40071 0.00000 0.00000 1.40071 0.00000 0.00000 0.00000 1.40071 0.00000 0.00000 1.40071 0.00000 0.00000 0.00000 -2.80143 0.00000 0.00000 -2.80143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83941 *10**21 V / m**2 V20 TOT/SRF= -1.59298 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91970 0.00000 0.00000 0.91970 0.00000 0.00000 0.00000 0.91970 0.00000 0.00000 0.91970 0.00000 0.00000 0.00000 -1.83941 0.00000 0.00000 -1.83941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68045 *10**21 V / m**2 V20 TOT/SRF= 1.45531 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 -0.84022 0.00000 0.00000 -0.84022 0.00000 0.00000 0.00000 1.68045 0.00000 0.00000 1.68045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.843 0.000 0.000 779.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.963 0.000 0.000 -141.963 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436865E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436865E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638013E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638013E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171126E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171126E-01 :DEN : DENSITY INTEGRALS = -11403.534791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45180 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21498 -0.45180 -0.76318 v5,v5c,v5x -0.36602 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838214 -3.4838214 -3.4791134 -3.4791134 -3.4733724 :EIG00006: -3.4723571 -2.0988015 -2.0987348 -2.0978830 -2.0978545 :EIG00011: -2.0977531 -2.0977531 -2.0976993 -2.0976993 -2.0964983 :EIG00016: -2.0964908 -2.0872275 -2.0826275 -1.3187843 -1.2843969 :EIG00021: -0.7668988 -0.7668988 -0.7626673 -0.7591569 -0.7591569 :EIG00026: -0.7488490 -0.4059729 -0.3169427 0.0156624 0.0183124 :EIG00031: 0.0183124 0.0391656 0.1086938 0.1086938 0.1355602 :EIG00036: 0.1761813 0.2072963 0.2072963 0.2523362 0.2774428 :EIG00041: 0.2774428 0.3557357 0.3926011 0.3948822 0.4222029 :EIG00046: 0.4222029 0.4387187 0.5192041 0.6254855 0.6254855 :EIG00051: 0.6770550 0.6781936 0.7129002 0.7232099 0.8581775 :EIG00056: 0.8863578 0.9141674 0.9265042 0.9314365 0.9534388 :EIG00061: 0.9534388 0.9553557 0.9752442 0.9752442 1.0668465 :EIG00066: 1.0668465 1.0899806 1.1743892 1.2648382 1.2648382 :EIG00071: 1.2708079 1.3248376 1.4000942 1.4472613 1.4522348 :EIG00076: 1.4522348 1.4640659 1.4640659 1.5429622 1.6149995 :EIG00081: 1.6231928 1.7366681 1.7366681 1.7552027 1.8074475 :EIG00086: 1.8136804 1.8136804 1.8223089 1.8752863 1.9959548 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200576 0.240784 2.00000000 :BAN00039: 39 0.215471 0.297470 2.00000000 :BAN00040: 40 0.234346 0.297470 2.00000000 :BAN00041: 41 0.267050 0.324329 2.00000000 :BAN00042: 42 0.298159 0.357413 2.00000000 :BAN00043: 43 0.304861 0.394880 2.00000000 :BAN00044: 44 0.304861 0.399448 2.00000000 :BAN00045: 45 0.357333 0.422381 1.93183251 :BAN00046: 46 0.358540 0.422381 1.90222792 :BAN00047: 47 0.379029 0.521263 0.08619201 :BAN00048: 48 0.379029 0.534076 0.07975173 :BAN00049: 49 0.464333 0.625485 0.00000000 :BAN00050: 50 0.464333 0.625485 0.00000000 :BAN00051: 51 0.662038 0.781332 0.00000000 :BAN00052: 52 0.678194 0.807573 0.00000000 :BAN00053: 53 0.712900 0.835186 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90441 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1897 0.0269 2.1228 4.3116 0.0000 1.3035 1.2696 1.1709 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1155 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.792209 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.777105 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538071 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813207 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496657 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616456 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163101583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379104288 Ry :2S 001: 2S -59.303670742 Ry :2PP001: 2P* -51.005857506 Ry :2P 001: 2P -50.088436834 Ry :3S 001: 3S -5.972238081 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.414 0.000 0.000 -604.414 :1S 002: 1S -860.201242321 Ry :2S 002: 2S -108.334333921 Ry :2PP002: 2P* -96.690792066 Ry :2P 002: 2P -94.003520149 Ry :3S 002: 3S -13.091663112 Ry :3PP002: 3P* -9.180634225 Ry :3P 002: 3P -8.811594808 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.757 0.000 0.000 143.757 :1S 003: 1S -1169.979332992 Ry :2S 003: 2S -157.590139191 Ry :2PP003: 2P* -143.328376837 Ry :2P 003: 2P -138.300369257 Ry :3S 003: 3S -23.588834702 Ry :3PP003: 3P* -18.410056362 Ry :3P 003: 3P -17.639288196 Ry :3DD003: 3D* -8.552461344 Ry :3D 003: 3D -8.417965484 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733393961 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948512 0.000000 14883.124414 14889.072927 :RTO002: 2 38.929305 0.000000 34991.548067 35030.477372 :RTO003: 3 135.807665 0.000000 59854.015144 59989.822809 :RTO004: 4 23.398996 0.000000 439.210882 462.609878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855532 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379089 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176809 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379721 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002462 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000520 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000076 :DIS : CHARGE DISTANCE ( 0.0004504 for atom 1 spin 1) 0.0001890 :BIG check (qbig,qrms,qtot) 0.150D-03 0.182D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0000962 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001361 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 0.7818 Expected 0.1156 Next 0.1005 All 0.7890 :INFO : Bounds 0.985D-01 0.200D+00 0.995D+00 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 4.062 RED 0.782 PRED 0.116 NEXT 0.100 :INFO : DMIXM and Projections 0.985D-01 0.100D+00 :DIRP : |BROYD|= 0.326D-03 |PRATT|= 0.149D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.581D-03 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379684 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728176 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.429 0.000 0.000 175.429 partial forces :FOR003: 3.ATOM 1.794 0.000 0.000 1.794 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.429 partial forces :FCA003: 3.ATOM 0.000 0.000 1.794 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.429000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.794000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.72104 *10**21 V / m**2 V20 TOT/SRF= 0.62444 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36052 0.00000 0.00000 -0.36052 0.00000 0.00000 0.00000 -0.36052 0.00000 0.00000 -0.36052 0.00000 0.00000 0.00000 0.72104 0.00000 0.00000 0.72104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.80094 *10**21 V / m**2 V20 TOT/SRF= -2.42569 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40047 0.00000 0.00000 1.40047 0.00000 0.00000 0.00000 1.40047 0.00000 0.00000 1.40047 0.00000 0.00000 0.00000 -2.80094 0.00000 0.00000 -2.80094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83861 *10**21 V / m**2 V20 TOT/SRF= -1.59228 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91930 0.00000 0.00000 0.91930 0.00000 0.00000 0.00000 0.91930 0.00000 0.00000 0.91930 0.00000 0.00000 0.00000 -1.83861 0.00000 0.00000 -1.83861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.68027 *10**21 V / m**2 V20 TOT/SRF= 1.45516 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68027 0.00000 0.00000 1.68027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.106 0.000 0.000 780.106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.109 0.000 0.000 -142.109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437065E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437065E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638048E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638048E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171123E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171123E-01 :DEN : DENSITY INTEGRALS = -11403.533116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45177 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21496 -0.45177 -0.76319 v5,v5c,v5x -0.36602 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59168 v5,v5c,v5x 0.19304 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4838119 -3.4838119 -3.4791040 -3.4791040 -3.4733668 :EIG00006: -3.4723515 -2.0988169 -2.0987503 -2.0978984 -2.0978699 :EIG00011: -2.0977683 -2.0977683 -2.0977145 -2.0977145 -2.0965135 :EIG00016: -2.0965060 -2.0872369 -2.0826370 -1.3187891 -1.2844015 :EIG00021: -0.7669079 -0.7669079 -0.7626764 -0.7591661 -0.7591661 :EIG00026: -0.7488578 -0.4059719 -0.3169460 0.0156581 0.0183074 :EIG00031: 0.0183074 0.0391605 0.1086891 0.1086891 0.1355640 :EIG00036: 0.1761883 0.2073018 0.2073018 0.2523511 0.2774469 :EIG00041: 0.2774469 0.3557433 0.3926055 0.3948937 0.4222099 :EIG00046: 0.4222099 0.4387315 0.5192029 0.6254841 0.6254841 :EIG00051: 0.6770524 0.6781918 0.7128957 0.7232138 0.8581725 :EIG00056: 0.8863495 0.9141615 0.9264956 0.9314403 0.9534391 :EIG00061: 0.9534391 0.9553521 0.9752394 0.9752394 1.0668425 :EIG00066: 1.0668425 1.0899790 1.1743881 1.2648356 1.2648356 :EIG00071: 1.2708065 1.3248332 1.4000957 1.4472613 1.4522382 :EIG00076: 1.4522382 1.4640625 1.4640625 1.5429677 1.6149985 :EIG00081: 1.6231925 1.7366671 1.7366671 1.7552009 1.8074451 :EIG00086: 1.8136787 1.8136787 1.8223048 1.8752873 1.9959531 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200582 0.240786 2.00000000 :BAN00039: 39 0.215476 0.297478 2.00000000 :BAN00040: 40 0.234351 0.297478 2.00000000 :BAN00041: 41 0.267054 0.324341 2.00000000 :BAN00042: 42 0.298170 0.357421 2.00000000 :BAN00043: 43 0.304862 0.394892 2.00000000 :BAN00044: 44 0.304862 0.399452 2.00000000 :BAN00045: 45 0.357340 0.422388 1.93182286 :BAN00046: 46 0.358547 0.422388 1.90221994 :BAN00047: 47 0.379037 0.521265 0.08619842 :BAN00048: 48 0.379037 0.534077 0.07975877 :BAN00049: 49 0.464343 0.625484 0.00000000 :BAN00050: 50 0.464343 0.625484 0.00000000 :BAN00051: 51 0.662032 0.781330 0.00000000 :BAN00052: 52 0.678192 0.807571 0.00000000 :BAN00053: 53 0.712896 0.835185 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90441 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50308 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1897 0.0269 2.1228 4.3116 0.0000 1.3035 1.2695 1.1708 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1154 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.791243 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5997 0.2168 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.777294 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538080 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813364 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496657 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616446 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163374985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379119095 Ry :2S 001: 2S -59.303681513 Ry :2PP001: 2P* -51.005869070 Ry :2P 001: 2P -50.088448324 Ry :3S 001: 3S -5.972230909 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.673 0.000 0.000 -604.673 :1S 002: 1S -860.201261616 Ry :2S 002: 2S -108.334350430 Ry :2PP002: 2P* -96.690808909 Ry :2P 002: 2P -94.003536945 Ry :3S 002: 3S -13.091679030 Ry :3PP002: 3P* -9.180650097 Ry :3P 002: 3P -8.811610669 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.871 0.000 0.000 143.871 :1S 003: 1S -1169.979342514 Ry :2S 003: 2S -157.590148816 Ry :2PP003: 2P* -143.328386440 Ry :2P 003: 2P -138.300378862 Ry :3S 003: 3S -23.588844477 Ry :3PP003: 3P* -18.410066132 Ry :3P 003: 3P -17.639297967 Ry :3DD003: 3D* -8.552471108 Ry :3D 003: 3D -8.417975248 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733400420 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948363 0.000000 14883.124639 14889.073002 :RTO002: 2 38.929552 0.000000 34991.547707 35030.477260 :RTO003: 3 135.807766 0.000000 59854.015218 59989.822984 :RTO004: 4 23.398995 0.000000 439.210890 462.609885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174461 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379175 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379684 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001786 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0003559 for atom 1 spin 1) 0.0001458 :BIG check (qbig,qrms,qtot) 0.119D-03 0.142D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15040 DISTAN 0.0000706 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001058 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.7559 Expected 0.1005 Next 0.0819 All 0.7747 :INFO : Bounds 0.127D+00 0.200D+00 0.122D+01 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 4.006 RED 0.756 PRED 0.100 NEXT 0.082 :INFO : DMIXM and Projections 0.127D+00 0.819D-01 :DIRP : |BROYD|= 0.330D-03 |PRATT|= 0.139D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.581D-03 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379642 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.433 0.000 0.000 175.433 partial forces :FOR003: 3.ATOM 1.762 0.000 0.000 1.762 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.433 partial forces :FCA003: 3.ATOM 0.000 0.000 1.762 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.433000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.762000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.72357 *10**21 V / m**2 V20 TOT/SRF= 0.62663 -0.03333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36179 0.00000 0.00000 -0.36179 0.00000 0.00000 0.00000 -0.36179 0.00000 0.00000 -0.36179 0.00000 0.00000 0.00000 0.72357 0.00000 0.00000 0.72357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.80029 *10**21 V / m**2 V20 TOT/SRF= -2.42512 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40015 0.00000 0.00000 1.40015 0.00000 0.00000 0.00000 1.40015 0.00000 0.00000 1.40015 0.00000 0.00000 0.00000 -2.80029 0.00000 0.00000 -2.80029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83811 *10**21 V / m**2 V20 TOT/SRF= -1.59185 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91905 0.00000 0.00000 0.91905 0.00000 0.00000 0.00000 0.91905 0.00000 0.00000 0.91905 0.00000 0.00000 0.00000 -1.83811 0.00000 0.00000 -1.83811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68008 *10**21 V / m**2 V20 TOT/SRF= 1.45499 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68008 0.00000 0.00000 1.68008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.385 0.000 0.000 780.385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.336 0.000 0.000 -142.336 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638082E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638082E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171115E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171115E-01 :DEN : DENSITY INTEGRALS = -11403.531722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45173 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45173 -0.76320 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59168 v5,v5c,v5x 0.19304 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837991 -3.4837991 -3.4790918 -3.4790918 -3.4733586 :EIG00006: -3.4723434 -2.0988352 -2.0987685 -2.0979165 -2.0978880 :EIG00011: -2.0977860 -2.0977860 -2.0977321 -2.0977321 -2.0965311 :EIG00016: -2.0965236 -2.0872463 -2.0826464 -1.3187926 -1.2844047 :EIG00021: -0.7669170 -0.7669170 -0.7626852 -0.7591754 -0.7591754 :EIG00026: -0.7488664 -0.4059709 -0.3169498 0.0156548 0.0183035 :EIG00031: 0.0183035 0.0391566 0.1086857 0.1086857 0.1355687 :EIG00036: 0.1761971 0.2073083 0.2073083 0.2523689 0.2774516 :EIG00041: 0.2774516 0.3557529 0.3926115 0.3949088 0.4222186 :EIG00046: 0.4222186 0.4387478 0.5192022 0.6254834 0.6254834 :EIG00051: 0.6770499 0.6781901 0.7128904 0.7232191 0.8581677 :EIG00056: 0.8863411 0.9141556 0.9264869 0.9314443 0.9534398 :EIG00061: 0.9534398 0.9553493 0.9752345 0.9752345 1.0668387 :EIG00066: 1.0668387 1.0899770 1.1743878 1.2648333 1.2648333 :EIG00071: 1.2708054 1.3248294 1.4000976 1.4472608 1.4522422 :EIG00076: 1.4522422 1.4640594 1.4640594 1.5429741 1.6149973 :EIG00081: 1.6231928 1.7366662 1.7366662 1.7552000 1.8074427 :EIG00086: 1.8136771 1.8136771 1.8223004 1.8752881 1.9959524 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200589 0.240788 2.00000000 :BAN00039: 39 0.215482 0.297487 2.00000000 :BAN00040: 40 0.234358 0.297487 2.00000000 :BAN00041: 41 0.267060 0.324356 2.00000000 :BAN00042: 42 0.298183 0.357431 2.00000000 :BAN00043: 43 0.304865 0.394907 2.00000000 :BAN00044: 44 0.304865 0.399457 2.00000000 :BAN00045: 45 0.357350 0.422397 1.93181260 :BAN00046: 46 0.358555 0.422397 1.90221273 :BAN00047: 47 0.379048 0.521268 0.08620794 :BAN00048: 48 0.379048 0.534079 0.07976674 :BAN00049: 49 0.464356 0.625483 0.00000000 :BAN00050: 50 0.464356 0.625483 0.00000000 :BAN00051: 51 0.662026 0.781329 0.00000000 :BAN00052: 52 0.678190 0.807568 0.00000000 :BAN00053: 53 0.712890 0.835185 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90442 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50309 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054055 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3035 1.2695 1.1708 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1154 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.790096 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611510.0156 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5997 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.777518 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538090 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813554 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496657 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616446 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163605178 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379117023 Ry :2S 001: 2S -59.303681162 Ry :2PP001: 2P* -51.005868725 Ry :2P 001: 2P -50.088447976 Ry :3S 001: 3S -5.972219763 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.943 0.000 0.000 -604.943 :1S 002: 1S -860.201286175 Ry :2S 002: 2S -108.334371642 Ry :2PP002: 2P* -96.690830573 Ry :2P 002: 2P -94.003558548 Ry :3S 002: 3S -13.091697714 Ry :3PP002: 3P* -9.180668702 Ry :3P 002: 3P -8.811629221 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.044 0.000 0.000 144.044 :1S 003: 1S -1169.979349009 Ry :2S 003: 2S -157.590156054 Ry :2PP003: 2P* -143.328393539 Ry :2P 003: 2P -138.300385985 Ry :3S 003: 3S -23.588853095 Ry :3PP003: 3P* -18.410074731 Ry :3P 003: 3P -17.639306596 Ry :3DD003: 3D* -8.552479679 Ry :3D 003: 3D -8.417983830 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733404395 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948214 0.000000 14883.124704 14889.072918 :RTO002: 2 38.929820 0.000000 34991.547548 35030.477368 :RTO003: 3 135.807865 0.000000 59854.015213 59989.823078 :RTO004: 4 23.398990 0.000000 439.210896 462.609886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174957 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379275 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379642 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000299 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0002192 for atom 1 spin 1) 0.0000916 :BIG check (qbig,qrms,qtot) 0.731D-04 0.869D-04 0.916D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15035 DISTAN 0.0000449 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000703 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.6507 Expected 0.0819 Next 0.0913 All 0.6633 :INFO : Bounds 0.200D+00 0.200D+00 0.110D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 0.651 PRED 0.082 NEXT 0.091 :INFO : DMIXM and Projections 0.200D+00 0.913D-01 :DIRP : |BROYD|= 0.781D-04 |PRATT|= 0.137D-03 ANGLE= 112.8 DEGREES :DIRB : |BROYD|= 0.254D-03 |PRATT|= 0.606D-03 ANGLE= 96.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176204 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379640 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.442 0.000 0.000 175.442 partial forces :FOR003: 3.ATOM 1.708 0.000 0.000 1.708 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.442 partial forces :FCA003: 3.ATOM 0.000 0.000 1.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.442000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.72375 *10**21 V / m**2 V20 TOT/SRF= 0.62679 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36187 0.00000 0.00000 -0.36187 0.00000 0.00000 0.00000 -0.36187 0.00000 0.00000 -0.36187 0.00000 0.00000 0.00000 0.72375 0.00000 0.00000 0.72375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.79903 *10**21 V / m**2 V20 TOT/SRF= -2.42403 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39951 0.00000 0.00000 1.39951 0.00000 0.00000 0.00000 1.39951 0.00000 0.00000 1.39951 0.00000 0.00000 0.00000 -2.79903 0.00000 0.00000 -2.79903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83820 *10**21 V / m**2 V20 TOT/SRF= -1.59192 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91910 0.00000 0.00000 0.91910 0.00000 0.00000 0.00000 0.91910 0.00000 0.00000 0.91910 0.00000 0.00000 0.00000 -1.83820 0.00000 0.00000 -1.83820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68007 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68007 0.00000 0.00000 1.68007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.376 0.000 0.000 780.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.297 0.000 0.000 -142.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638049E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638049E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171112E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171112E-01 :DEN : DENSITY INTEGRALS = -11403.532424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45173 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45173 -0.76320 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59168 v5,v5c,v5x 0.19304 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837969 -3.4837969 -3.4790896 -3.4790896 -3.4733552 :EIG00006: -3.4723401 -2.0988314 -2.0987647 -2.0979127 -2.0978842 :EIG00011: -2.0977823 -2.0977823 -2.0977284 -2.0977284 -2.0965274 :EIG00016: -2.0965199 -2.0872458 -2.0826459 -1.3187944 -1.2844065 :EIG00021: -0.7669167 -0.7669167 -0.7626846 -0.7591750 -0.7591750 :EIG00026: -0.7488658 -0.4059696 -0.3169481 0.0156536 0.0183019 :EIG00031: 0.0183019 0.0391550 0.1086839 0.1086839 0.1355698 :EIG00036: 0.1761978 0.2073094 0.2073094 0.2523695 0.2774529 :EIG00041: 0.2774529 0.3557543 0.3926129 0.3949101 0.4222201 :EIG00046: 0.4222201 0.4387489 0.5192030 0.6254854 0.6254854 :EIG00051: 0.6770504 0.6781909 0.7128904 0.7232208 0.8581684 :EIG00056: 0.8863413 0.9141561 0.9264873 0.9314442 0.9534402 :EIG00061: 0.9534402 0.9553496 0.9752350 0.9752350 1.0668392 :EIG00066: 1.0668392 1.0899770 1.1743883 1.2648338 1.2648338 :EIG00071: 1.2708061 1.3248306 1.4000985 1.4472614 1.4522426 :EIG00076: 1.4522426 1.4640598 1.4640598 1.5429753 1.6149971 :EIG00081: 1.6231929 1.7366666 1.7366666 1.7551997 1.8074431 :EIG00086: 1.8136777 1.8136777 1.8223003 1.8752886 1.9959536 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200589 0.240789 2.00000000 :BAN00039: 39 0.215483 0.297488 2.00000000 :BAN00040: 40 0.234359 0.297488 2.00000000 :BAN00041: 41 0.267061 0.324357 2.00000000 :BAN00042: 42 0.298184 0.357432 2.00000000 :BAN00043: 43 0.304866 0.394908 2.00000000 :BAN00044: 44 0.304866 0.399458 2.00000000 :BAN00045: 45 0.357351 0.422399 1.93181209 :BAN00046: 46 0.358557 0.422399 1.90221269 :BAN00047: 47 0.379049 0.521269 0.08620789 :BAN00048: 48 0.379049 0.534080 0.07976733 :BAN00049: 49 0.464358 0.625485 0.00000000 :BAN00050: 50 0.464358 0.625485 0.00000000 :BAN00051: 51 0.662026 0.781330 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712890 0.835185 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90442 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50309 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3035 1.2695 1.1708 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1154 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.790496 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611510.0156 0.0104 0.5468 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5997 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.777537 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538090 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813549 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496659 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616421 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163484958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379090915 Ry :2S 001: 2S -59.303665124 Ry :2PP001: 2P* -51.005851315 Ry :2P 001: 2P -50.088430690 Ry :3S 001: 3S -5.972216858 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.939 0.000 0.000 -604.939 :1S 002: 1S -860.201281193 Ry :2S 002: 2S -108.334367136 Ry :2PP002: 2P* -96.690825995 Ry :2P 002: 2P -94.003553979 Ry :3S 002: 3S -13.091693889 Ry :3PP002: 3P* -9.180664878 Ry :3P 002: 3P -8.811625406 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.007 0.000 0.000 144.007 :1S 003: 1S -1169.979347727 Ry :2S 003: 2S -157.590154975 Ry :2PP003: 2P* -143.328392425 Ry :2P 003: 2P -138.300384877 Ry :3S 003: 3S -23.588852343 Ry :3PP003: 3P* -18.410073976 Ry :3P 003: 3P -17.639305848 Ry :3DD003: 3D* -8.552478922 Ry :3D 003: 3D -8.417983076 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733406887 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948240 0.000000 14883.124414 14889.072654 :RTO002: 2 38.929761 0.000000 34991.547657 35030.477418 :RTO003: 3 135.807861 0.000000 59854.015174 59989.823035 :RTO004: 4 23.398995 0.000000 439.210896 462.609891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531656 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174920 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379274 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176204 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379640 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000298 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0002193 for atom 1 spin 1) 0.0000932 :BIG check (qbig,qrms,qtot) 0.731D-04 0.884D-04 0.932D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15036 DISTAN 0.0000480 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000705 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 1.0366 Expected 0.0913 Next 0.2025 All 1.0063 :INFO : Bounds 0.200D+00 0.200D+00 0.494D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.996 RED 1.037 PRED 0.091 NEXT 0.203 :INFO : DMIXM and Projections 0.200D+00 0.203D+00 :DIRP : |BROYD|= 0.629D-03 |PRATT|= 0.148D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.252D-02 |PRATT|= 0.610D-03 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175573 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379540 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.437 0.000 0.000 175.437 partial forces :FOR003: 3.ATOM 1.710 0.000 0.000 1.710 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.437 partial forces :FCA003: 3.ATOM 0.000 0.000 1.710 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.437000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.710000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.72933 *10**21 V / m**2 V20 TOT/SRF= 0.63162 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36466 0.00000 0.00000 -0.36466 0.00000 0.00000 0.00000 -0.36466 0.00000 0.00000 -0.36466 0.00000 0.00000 0.00000 0.72933 0.00000 0.00000 0.72933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80022 *10**21 V / m**2 V20 TOT/SRF= -2.42507 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40011 0.00000 0.00000 1.40011 0.00000 0.00000 0.00000 1.40011 0.00000 0.00000 1.40011 0.00000 0.00000 0.00000 -2.80022 0.00000 0.00000 -2.80022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83720 *10**21 V / m**2 V20 TOT/SRF= -1.59106 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91860 0.00000 0.00000 0.91860 0.00000 0.00000 0.00000 0.91860 0.00000 0.00000 0.91860 0.00000 0.00000 0.00000 -1.83720 0.00000 0.00000 -1.83720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67984 *10**21 V / m**2 V20 TOT/SRF= 1.45478 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83992 0.00000 0.00000 -0.83992 0.00000 0.00000 0.00000 -0.83992 0.00000 0.00000 -0.83992 0.00000 0.00000 0.00000 1.67984 0.00000 0.00000 1.67984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.552 0.000 0.000 780.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.192 0.000 0.000 -142.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038353E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038353E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638186E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :DEN : DENSITY INTEGRALS = -11403.529229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45164 -0.76322 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59168 v5,v5c,v5x 0.19303 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837638 -3.4837638 -3.4790566 -3.4790566 -3.4733391 :EIG00006: -3.4723240 -2.0988473 -2.0987807 -2.0979285 -2.0979000 :EIG00011: -2.0977975 -2.0977975 -2.0977436 -2.0977436 -2.0965426 :EIG00016: -2.0965351 -2.0872744 -2.0826744 -1.3188225 -1.2844348 :EIG00021: -0.7669447 -0.7669447 -0.7627111 -0.7592031 -0.7592031 :EIG00026: -0.7488920 -0.4059548 -0.3169443 0.0156300 0.0182740 :EIG00031: 0.0182740 0.0391271 0.1086560 0.1086560 0.1355854 :EIG00036: 0.1762231 0.2073314 0.2073314 0.2524165 0.2774731 :EIG00041: 0.2774731 0.3557781 0.3926277 0.3949495 0.4222448 :EIG00046: 0.4222448 0.4387909 0.5192031 0.6254898 0.6254898 :EIG00051: 0.6770449 0.6781896 0.7128809 0.7232387 0.8581543 :EIG00056: 0.8863161 0.9141405 0.9264630 0.9314564 0.9534433 :EIG00061: 0.9534433 0.9553369 0.9752234 0.9752234 1.0668292 :EIG00066: 1.0668292 1.0899736 1.1743849 1.2648283 1.2648283 :EIG00071: 1.2708079 1.3248171 1.4001094 1.4472694 1.4522544 :EIG00076: 1.4522544 1.4640499 1.4640499 1.5429951 1.6149969 :EIG00081: 1.6231910 1.7366653 1.7366653 1.7551914 1.8074365 :EIG00086: 1.8136763 1.8136763 1.8222899 1.8752934 1.9959476 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200613 0.240803 2.00000000 :BAN00039: 39 0.215505 0.297515 2.00000000 :BAN00040: 40 0.234379 0.297515 2.00000000 :BAN00041: 41 0.267083 0.324395 2.00000000 :BAN00042: 42 0.298218 0.357457 2.00000000 :BAN00043: 43 0.304876 0.394948 2.00000000 :BAN00044: 44 0.304876 0.399472 2.00000000 :BAN00045: 45 0.357375 0.422423 1.93179265 :BAN00046: 46 0.358578 0.422423 1.90219651 :BAN00047: 47 0.379076 0.521280 0.08622873 :BAN00048: 48 0.379076 0.534087 0.07978211 :BAN00049: 49 0.464390 0.625490 0.00000000 :BAN00050: 50 0.464390 0.625490 0.00000000 :BAN00051: 51 0.662012 0.781329 0.00000000 :BAN00052: 52 0.678190 0.807566 0.00000000 :BAN00053: 53 0.712881 0.835187 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1894 0.0269 2.1228 4.3116 0.0000 1.3035 1.2694 1.1708 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1152 0.3391 0.0207 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.785932 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5469 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5998 0.2168 0.0566 0.3256 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.778248 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1672 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813915 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616248 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163714045 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6757448272 = 26.2438023088 sum_i Sigma_oo(i)*n(i)/2= 82.3575477344 *n/2= 82.3741405417 :EORB -0.690651491848 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379127562 Ry :2S 001: 2S -59.303688148 Ry :2PP001: 2P* -51.005876783 Ry :2P 001: 2P -50.088455930 Ry :3S 001: 3S -5.972191892 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.237 0.000 0.000 -605.237 :1S 002: 1S -860.201299629 Ry :2S 002: 2S -108.334381489 Ry :2PP002: 2P* -96.690840759 Ry :2P 002: 2P -94.003568685 Ry :3S 002: 3S -13.091710275 Ry :3PP002: 3P* -9.180681225 Ry :3P 002: 3P -8.811641801 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.918 0.000 0.000 143.918 :1S 003: 1S -1169.979380288 Ry :2S 003: 2S -157.590187082 Ry :2PP003: 2P* -143.328424618 Ry :2P 003: 2P -138.300417055 Ry :3S 003: 3S -23.588883218 Ry :3PP003: 3P* -18.410104859 Ry :3P 003: 3P -17.639336698 Ry :3DD003: 3D* -8.552509820 Ry :3D 003: 3D -8.418013962 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733442833 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947867 0.000000 14883.125178 14889.073045 :RTO002: 2 38.930088 0.000000 34991.546930 35030.477018 :RTO003: 3 135.808150 0.000000 59854.015365 59989.823515 :RTO004: 4 23.399021 0.000000 439.210915 462.609936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175751 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379523 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175573 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379540 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000050 :DIS : CHARGE DISTANCE ( 0.0001310 for atom 1 spin 1) 0.0000402 :BIG check (qbig,qrms,qtot) 0.437D-04 0.469D-04 0.402D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15028 DISTAN 0.0000239 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000319 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 0.4758 Expected 0.2025 Next 0.2642 All 0.4548 :INFO : Bounds 0.400D+00 0.200D+00 0.378D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.966 RED 0.476 PRED 0.203 NEXT 0.264 :INFO : DMIXM and Projections 0.200D+00 0.264D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.734D-04 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.206D-03 |PRATT|= 0.277D-03 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896666 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379527 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728085 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.315 0.000 0.000 175.315 partial forces :FOR003: 3.ATOM 1.726 0.000 0.000 1.726 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.315 partial forces :FCA003: 3.ATOM 0.000 0.000 1.726 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.315000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.726000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.72947 *10**21 V / m**2 V20 TOT/SRF= 0.63174 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36473 0.00000 0.00000 -0.36473 0.00000 0.00000 0.00000 -0.36473 0.00000 0.00000 -0.36473 0.00000 0.00000 0.00000 0.72947 0.00000 0.00000 0.72947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80310 *10**21 V / m**2 V20 TOT/SRF= -2.42756 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40155 0.00000 0.00000 1.40155 0.00000 0.00000 0.00000 1.40155 0.00000 0.00000 1.40155 0.00000 0.00000 0.00000 -2.80310 0.00000 0.00000 -2.80310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83854 *10**21 V / m**2 V20 TOT/SRF= -1.59222 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91927 0.00000 0.00000 0.91927 0.00000 0.00000 0.00000 0.91927 0.00000 0.00000 0.91927 0.00000 0.00000 0.00000 -1.83854 0.00000 0.00000 -1.83854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67990 *10**21 V / m**2 V20 TOT/SRF= 1.45484 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83995 0.00000 0.00000 -0.83995 0.00000 0.00000 0.00000 -0.83995 0.00000 0.00000 -0.83995 0.00000 0.00000 0.00000 1.67990 0.00000 0.00000 1.67990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.416 0.000 0.000 780.416 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.170 0.000 0.000 -142.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638233E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171104E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171104E-01 :DEN : DENSITY INTEGRALS = -11403.529307 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45164 -0.76322 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837673 -3.4837673 -3.4790600 -3.4790600 -3.4733431 :EIG00006: -3.4723279 -2.0988468 -2.0987801 -2.0979279 -2.0978994 :EIG00011: -2.0977959 -2.0977959 -2.0977421 -2.0977421 -2.0965407 :EIG00016: -2.0965332 -2.0872742 -2.0826742 -1.3188225 -1.2844348 :EIG00021: -0.7669449 -0.7669449 -0.7627101 -0.7592033 -0.7592033 :EIG00026: -0.7488911 -0.4059533 -0.3169429 0.0156301 0.0182741 :EIG00031: 0.0182741 0.0391270 0.1086562 0.1086562 0.1355859 :EIG00036: 0.1762230 0.2073300 0.2073300 0.2524143 0.2774726 :EIG00041: 0.2774726 0.3557751 0.3926255 0.3949468 0.4222430 :EIG00046: 0.4222430 0.4387877 0.5192036 0.6254888 0.6254888 :EIG00051: 0.6770441 0.6781903 0.7128806 0.7232381 0.8581546 :EIG00056: 0.8863160 0.9141412 0.9264629 0.9314558 0.9534440 :EIG00061: 0.9534440 0.9553377 0.9752239 0.9752239 1.0668295 :EIG00066: 1.0668295 1.0899730 1.1743856 1.2648291 1.2648291 :EIG00071: 1.2708090 1.3248181 1.4001096 1.4472701 1.4522547 :EIG00076: 1.4522547 1.4640503 1.4640503 1.5429955 1.6149967 :EIG00081: 1.6231916 1.7366658 1.7366658 1.7551916 1.8074365 :EIG00086: 1.8136769 1.8136769 1.8222896 1.8752929 1.9959486 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200613 0.240803 2.00000000 :BAN00039: 39 0.215504 0.297516 2.00000000 :BAN00040: 40 0.234379 0.297516 2.00000000 :BAN00041: 41 0.267082 0.324393 2.00000000 :BAN00042: 42 0.298215 0.357454 2.00000000 :BAN00043: 43 0.304875 0.394945 2.00000000 :BAN00044: 44 0.304875 0.399470 2.00000000 :BAN00045: 45 0.357372 0.422421 1.93179211 :BAN00046: 46 0.358576 0.422421 1.90219389 :BAN00047: 47 0.379073 0.521279 0.08622598 :BAN00048: 48 0.379073 0.534087 0.07977760 :BAN00049: 49 0.464388 0.625489 0.00000000 :BAN00050: 50 0.464388 0.625489 0.00000000 :BAN00051: 51 0.662012 0.781329 0.00000000 :BAN00052: 52 0.678190 0.807566 0.00000000 :BAN00053: 53 0.712881 0.835187 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054166 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.873863 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818269 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748180 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812635 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616609 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.162678489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379120868 Ry :2S 001: 2S -59.303688376 Ry :2PP001: 2P* -51.005876153 Ry :2P 001: 2P -50.088455375 Ry :3S 001: 3S -5.972195661 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.116 0.000 0.000 -605.116 :1S 002: 1S -860.201300421 Ry :2S 002: 2S -108.334382483 Ry :2PP002: 2P* -96.690841785 Ry :2P 002: 2P -94.003569708 Ry :3S 002: 3S -13.091709117 Ry :3PP002: 3P* -9.180680040 Ry :3P 002: 3P -8.811640564 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.893 0.000 0.000 143.893 :1S 003: 1S -1169.979377590 Ry :2S 003: 2S -157.590184982 Ry :2PP003: 2P* -143.328422421 Ry :2P 003: 2P -138.300414875 Ry :3S 003: 3S -23.588882072 Ry :3PP003: 3P* -18.410103705 Ry :3P 003: 3P -17.639335568 Ry :3DD003: 3D* -8.552508662 Ry :3D 003: 3D -8.418012811 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733441088 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948307 0.000000 14883.125175 14889.073482 :RTO002: 2 38.931232 0.000000 34991.547391 35030.478623 :RTO003: 3 135.808327 0.000000 59854.015244 59989.823571 :RTO004: 4 23.399028 0.000000 439.210908 462.609935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174605 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379643 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896666 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379527 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004555 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0004555 for atom 1 spin 1) 0.0001453 :BIG check (qbig,qrms,qtot) 0.152D-03 0.166D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15038 DISTAN 0.0001427 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003527 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 8.8879 Expected 0.2642 Next 0.0353 All 10.7755 :INFO : Bounds 0.100D+00 0.200D+00 0.283D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.049 RED 8.888 PRED 0.264 NEXT 0.035 :INFO : DMIXM and Projections 0.100D+00 0.353D-01 :DIRP : |BROYD|= 0.942D-04 |PRATT|= 0.223D-03 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.202D-03 |PRATT|= 0.150D-02 ANGLE= 111.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175596 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379540 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966740 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.300 0.000 0.000 175.300 partial forces :FOR003: 3.ATOM 1.723 0.000 0.000 1.723 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.300 partial forces :FCA003: 3.ATOM 0.000 0.000 1.723 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.300000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.723000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.72865 *10**21 V / m**2 V20 TOT/SRF= 0.63103 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36433 0.00000 0.00000 -0.36433 0.00000 0.00000 0.00000 -0.36433 0.00000 0.00000 -0.36433 0.00000 0.00000 0.00000 0.72865 0.00000 0.00000 0.72865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80131 *10**21 V / m**2 V20 TOT/SRF= -2.42601 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40066 0.00000 0.00000 1.40066 0.00000 0.00000 0.00000 1.40066 0.00000 0.00000 1.40066 0.00000 0.00000 0.00000 -2.80131 0.00000 0.00000 -2.80131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83754 *10**21 V / m**2 V20 TOT/SRF= -1.59135 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91877 0.00000 0.00000 0.91877 0.00000 0.00000 0.00000 0.91877 0.00000 0.00000 0.91877 0.00000 0.00000 0.00000 -1.83754 0.00000 0.00000 -1.83754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67986 *10**21 V / m**2 V20 TOT/SRF= 1.45480 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83993 0.00000 0.00000 -0.83993 0.00000 0.00000 0.00000 -0.83993 0.00000 0.00000 -0.83993 0.00000 0.00000 0.00000 1.67986 0.00000 0.00000 1.67986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.517 0.000 0.000 780.517 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.172 0.000 0.000 -142.172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038604E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038604E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437467E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437467E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638193E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638193E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171108E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171108E-01 :DEN : DENSITY INTEGRALS = -11403.529109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45164 -0.76322 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837695 -3.4837695 -3.4790623 -3.4790623 -3.4733415 :EIG00006: -3.4723264 -2.0988466 -2.0987799 -2.0979278 -2.0978993 :EIG00011: -2.0977964 -2.0977964 -2.0977426 -2.0977426 -2.0965414 :EIG00016: -2.0965339 -2.0872739 -2.0826739 -1.3188223 -1.2844346 :EIG00021: -0.7669443 -0.7669443 -0.7627104 -0.7592027 -0.7592027 :EIG00026: -0.7488914 -0.4059547 -0.3169440 0.0156302 0.0182743 :EIG00031: 0.0182743 0.0391273 0.1086563 0.1086563 0.1355849 :EIG00036: 0.1762210 0.2073297 0.2073297 0.2524119 0.2774719 :EIG00041: 0.2774719 0.3557758 0.3926260 0.3949442 0.4222426 :EIG00046: 0.4222426 0.4387852 0.5192028 0.6254886 0.6254886 :EIG00051: 0.6770445 0.6781898 0.7128810 0.7232367 0.8581546 :EIG00056: 0.8863165 0.9141409 0.9264634 0.9314558 0.9534432 :EIG00061: 0.9534432 0.9553372 0.9752237 0.9752237 1.0668293 :EIG00066: 1.0668293 1.0899736 1.1743847 1.2648284 1.2648284 :EIG00071: 1.2708080 1.3248176 1.4001086 1.4472696 1.4522540 :EIG00076: 1.4522540 1.4640500 1.4640500 1.5429948 1.6149966 :EIG00081: 1.6231911 1.7366654 1.7366654 1.7551911 1.8074366 :EIG00086: 1.8136763 1.8136763 1.8222899 1.8752934 1.9959478 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200611 0.240802 2.00000000 :BAN00039: 39 0.215504 0.297514 2.00000000 :BAN00040: 40 0.234377 0.297514 2.00000000 :BAN00041: 41 0.267081 0.324391 2.00000000 :BAN00042: 42 0.298215 0.357454 2.00000000 :BAN00043: 43 0.304874 0.394942 2.00000000 :BAN00044: 44 0.304874 0.399470 2.00000000 :BAN00045: 45 0.357372 0.422421 1.93179061 :BAN00046: 46 0.358576 0.422421 1.90219265 :BAN00047: 47 0.379073 0.521278 0.08622539 :BAN00048: 48 0.379073 0.534086 0.07977928 :BAN00049: 49 0.464386 0.625489 0.00000000 :BAN00050: 50 0.464386 0.625489 0.00000000 :BAN00051: 51 0.662012 0.781328 0.00000000 :BAN00052: 52 0.678190 0.807566 0.00000000 :BAN00053: 53 0.712881 0.835186 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.875028 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818271 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748297 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812604 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616599 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.162713382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379131772 Ry :2S 001: 2S -59.303693659 Ry :2PP001: 2P* -51.005882157 Ry :2P 001: 2P -50.088461315 Ry :3S 001: 3S -5.972196615 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.204 0.000 0.000 -605.204 :1S 002: 1S -860.201298585 Ry :2S 002: 2S -108.334380655 Ry :2PP002: 2P* -96.690839904 Ry :2P 002: 2P -94.003567834 Ry :3S 002: 3S -13.091709277 Ry :3PP002: 3P* -9.180680227 Ry :3P 002: 3P -8.811640797 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.900 0.000 0.000 143.900 :1S 003: 1S -1169.979379572 Ry :2S 003: 2S -157.590186412 Ry :2PP003: 2P* -143.328423943 Ry :2P 003: 2P -138.300416381 Ry :3S 003: 3S -23.588882589 Ry :3PP003: 3P* -18.410104230 Ry :3P 003: 3P -17.639336071 Ry :3DD003: 3D* -8.552509194 Ry :3D 003: 3D -8.418013336 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733442325 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948307 0.000000 14883.125220 14889.073527 :RTO002: 2 38.931254 0.000000 34991.547021 35030.478275 :RTO003: 3 135.808327 0.000000 59854.015344 59989.823670 :RTO004: 4 23.399029 0.000000 439.210913 462.609943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174620 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379639 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175596 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379540 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004562 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001067 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000067 :DIS : CHARGE DISTANCE ( 0.0004562 for atom 1 spin 1) 0.0001444 :BIG check (qbig,qrms,qtot) 0.152D-03 0.166D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15030 DISTAN 0.0001425 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003553 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 1.0030 Expected 0.0353 Next 0.0215 All 1.0072 :INFO : Bounds 0.993D-01 0.200D+00 0.466D+01 0.993D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 1.003 PRED 0.035 NEXT 0.021 :INFO : DMIXM and Projections 0.993D-01 0.215D-01 :DIRP : |BROYD|= 0.259D-03 |PRATT|= 0.226D-03 ANGLE= 99.4 DEGREES :DIRB : |BROYD|= 0.393D-03 |PRATT|= 0.150D-02 ANGLE= 73.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175698 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.313 0.000 0.000 175.313 partial forces :FOR003: 3.ATOM 1.728 0.000 0.000 1.728 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.313 partial forces :FCA003: 3.ATOM 0.000 0.000 1.728 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.728000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.73010 *10**21 V / m**2 V20 TOT/SRF= 0.63228 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36505 0.00000 0.00000 -0.36505 0.00000 0.00000 0.00000 -0.36505 0.00000 0.00000 -0.36505 0.00000 0.00000 0.00000 0.73010 0.00000 0.00000 0.73010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80608 *10**21 V / m**2 V20 TOT/SRF= -2.43014 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40304 0.00000 0.00000 1.40304 0.00000 0.00000 0.00000 1.40304 0.00000 0.00000 1.40304 0.00000 0.00000 0.00000 -2.80608 0.00000 0.00000 -2.80608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83985 *10**21 V / m**2 V20 TOT/SRF= -1.59336 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91993 0.00000 0.00000 0.91993 0.00000 0.00000 0.00000 0.91993 0.00000 0.00000 0.91993 0.00000 0.00000 0.00000 -1.83985 0.00000 0.00000 -1.83985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68003 *10**21 V / m**2 V20 TOT/SRF= 1.45495 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 1.68003 0.00000 0.00000 1.68003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.210 0.000 0.000 780.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.086 0.000 0.000 -142.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039415E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039415E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638298E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171102E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171102E-01 :DEN : DENSITY INTEGRALS = -11403.529661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45164 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837632 -3.4837632 -3.4790559 -3.4790559 -3.4733450 :EIG00006: -3.4723299 -2.0988431 -2.0987765 -2.0979243 -2.0978958 :EIG00011: -2.0977917 -2.0977917 -2.0977378 -2.0977378 -2.0965362 :EIG00016: -2.0965287 -2.0872743 -2.0826743 -1.3188239 -1.2844363 :EIG00021: -0.7669453 -0.7669453 -0.7627096 -0.7592037 -0.7592037 :EIG00026: -0.7488906 -0.4059508 -0.3169403 0.0156291 0.0182729 :EIG00031: 0.0182729 0.0391255 0.1086548 0.1086548 0.1355871 :EIG00036: 0.1762258 0.2073312 0.2073312 0.2524179 0.2774743 :EIG00041: 0.2774743 0.3557748 0.3926256 0.3949512 0.4222442 :EIG00046: 0.4222442 0.4387922 0.5192048 0.6254902 0.6254902 :EIG00051: 0.6770444 0.6781910 0.7128813 0.7232404 0.8581548 :EIG00056: 0.8863158 0.9141419 0.9264629 0.9314561 0.9534451 :EIG00061: 0.9534451 0.9553379 0.9752247 0.9752247 1.0668301 :EIG00066: 1.0668301 1.0899729 1.1743863 1.2648300 1.2648300 :EIG00071: 1.2708109 1.3248180 1.4001116 1.4472715 1.4522556 :EIG00076: 1.4522556 1.4640507 1.4640507 1.5429957 1.6149978 :EIG00081: 1.6231919 1.7366663 1.7366663 1.7551921 1.8074365 :EIG00086: 1.8136780 1.8136780 1.8222900 1.8752923 1.9959486 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200615 0.240805 2.00000000 :BAN00039: 39 0.215506 0.297517 2.00000000 :BAN00040: 40 0.234381 0.297517 2.00000000 :BAN00041: 41 0.267084 0.324395 2.00000000 :BAN00042: 42 0.298217 0.357453 2.00000000 :BAN00043: 43 0.304876 0.394949 2.00000000 :BAN00044: 44 0.304876 0.399470 2.00000000 :BAN00045: 45 0.357373 0.422423 1.93179338 :BAN00046: 46 0.358577 0.422423 1.90219425 :BAN00047: 47 0.379074 0.521281 0.08622423 :BAN00048: 48 0.379074 0.534089 0.07977382 :BAN00049: 49 0.464390 0.625490 0.00000000 :BAN00050: 50 0.464390 0.625490 0.00000000 :BAN00051: 51 0.662012 0.781329 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712881 0.835188 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.871963 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748150 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812644 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616604 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.162542584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379117807 Ry :2S 001: 2S -59.303685578 Ry :2PP001: 2P* -51.005873305 Ry :2P 001: 2P -50.088452531 Ry :3S 001: 3S -5.972193476 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.936 0.000 0.000 -604.936 :1S 002: 1S -860.201296377 Ry :2S 002: 2S -108.334379299 Ry :2PP002: 2P* -96.690838523 Ry :2P 002: 2P -94.003566458 Ry :3S 002: 3S -13.091704974 Ry :3PP002: 3P* -9.180675892 Ry :3P 002: 3P -8.811636390 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.825 0.000 0.000 143.825 :1S 003: 1S -1169.979376958 Ry :2S 003: 2S -157.590184554 Ry :2PP003: 2P* -143.328421968 Ry :2P 003: 2P -138.300414426 Ry :3S 003: 3S -23.588881827 Ry :3PP003: 3P* -18.410103460 Ry :3P 003: 3P -17.639335329 Ry :3DD003: 3D* -8.552508425 Ry :3D 003: 3D -8.418012577 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733441389 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948310 0.000000 14883.125260 14889.073570 :RTO002: 2 38.931169 0.000000 34991.547782 35030.478952 :RTO003: 3 135.808328 0.000000 59854.015164 59989.823492 :RTO004: 4 23.399030 0.000000 439.210901 462.609931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174564 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379647 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966694 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175698 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000105 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0004498 for atom 1 spin 1) 0.0001452 :BIG check (qbig,qrms,qtot) 0.150D-03 0.164D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001453 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003505 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 1.0032 Expected 0.0215 Next 0.0199 All 0.9872 :INFO : Bounds 0.101D+00 0.200D+00 0.503D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.257 RED 1.003 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.101D+00 0.199D-01 :DIRP : |BROYD|= 0.909D-04 |PRATT|= 0.240D-03 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.150D-02 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379518 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.274 0.000 0.000 175.274 partial forces :FOR003: 3.ATOM 1.739 0.000 0.000 1.739 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.274 partial forces :FCA003: 3.ATOM 0.000 0.000 1.739 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.274000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.739000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.73023 *10**21 V / m**2 V20 TOT/SRF= 0.63240 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36512 0.00000 0.00000 -0.36512 0.00000 0.00000 0.00000 -0.36512 0.00000 0.00000 -0.36512 0.00000 0.00000 0.00000 0.73023 0.00000 0.00000 0.73023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80466 *10**21 V / m**2 V20 TOT/SRF= -2.42890 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40233 0.00000 0.00000 1.40233 0.00000 0.00000 0.00000 1.40233 0.00000 0.00000 1.40233 0.00000 0.00000 0.00000 -2.80466 0.00000 0.00000 -2.80466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83952 *10**21 V / m**2 V20 TOT/SRF= -1.59307 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91976 0.00000 0.00000 0.91976 0.00000 0.00000 0.00000 0.91976 0.00000 0.00000 0.91976 0.00000 0.00000 0.00000 -1.83952 0.00000 0.00000 -1.83952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67996 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67996 0.00000 0.00000 1.67996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.304 0.000 0.000 780.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.155 0.000 0.000 -142.155 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039340E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638265E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638265E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171100E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171100E-01 :DEN : DENSITY INTEGRALS = -11403.529724 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45164 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837640 -3.4837640 -3.4790568 -3.4790568 -3.4733435 :EIG00006: -3.4723284 -2.0988457 -2.0987791 -2.0979269 -2.0978983 :EIG00011: -2.0977943 -2.0977943 -2.0977405 -2.0977405 -2.0965389 :EIG00016: -2.0965314 -2.0872740 -2.0826740 -1.3188225 -1.2844349 :EIG00021: -0.7669450 -0.7669450 -0.7627094 -0.7592034 -0.7592034 :EIG00026: -0.7488904 -0.4059518 -0.3169414 0.0156301 0.0182741 :EIG00031: 0.0182741 0.0391268 0.1086561 0.1086561 0.1355870 :EIG00036: 0.1762251 0.2073306 0.2073306 0.2524169 0.2774735 :EIG00041: 0.2774735 0.3557749 0.3926256 0.3949500 0.4222438 :EIG00046: 0.4222438 0.4387909 0.5192046 0.6254897 0.6254897 :EIG00051: 0.6770441 0.6781908 0.7128805 0.7232399 0.8581550 :EIG00056: 0.8863160 0.9141418 0.9264630 0.9314557 0.9534449 :EIG00061: 0.9534449 0.9553384 0.9752244 0.9752244 1.0668301 :EIG00066: 1.0668301 1.0899726 1.1743865 1.2648299 1.2648299 :EIG00071: 1.2708103 1.3248188 1.4001108 1.4472707 1.4522554 :EIG00076: 1.4522554 1.4640509 1.4640509 1.5429961 1.6149970 :EIG00081: 1.6231922 1.7366662 1.7366662 1.7551923 1.8074367 :EIG00086: 1.8136777 1.8136777 1.8222896 1.8752924 1.9959495 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200614 0.240804 2.00000000 :BAN00039: 39 0.215505 0.297517 2.00000000 :BAN00040: 40 0.234380 0.297517 2.00000000 :BAN00041: 41 0.267083 0.324395 2.00000000 :BAN00042: 42 0.298217 0.357453 2.00000000 :BAN00043: 43 0.304876 0.394948 2.00000000 :BAN00044: 44 0.304876 0.399470 2.00000000 :BAN00045: 45 0.357373 0.422422 1.93179329 :BAN00046: 46 0.358576 0.422422 1.90219495 :BAN00047: 47 0.379074 0.521280 0.08622588 :BAN00048: 48 0.379074 0.534089 0.07977580 :BAN00049: 49 0.464389 0.625490 0.00000000 :BAN00050: 50 0.464389 0.625490 0.00000000 :BAN00051: 51 0.662012 0.781329 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712881 0.835188 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.872711 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748108 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812653 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616614 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.162588343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379105382 Ry :2S 001: 2S -59.303679198 Ry :2PP001: 2P* -51.005866129 Ry :2P 001: 2P -50.088445426 Ry :3S 001: 3S -5.972193465 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.016 0.000 0.000 -605.016 :1S 002: 1S -860.201300614 Ry :2S 002: 2S -108.334382878 Ry :2PP002: 2P* -96.690842203 Ry :2P 002: 2P -94.003570124 Ry :3S 002: 3S -13.091707744 Ry :3PP002: 3P* -9.180678643 Ry :3P 002: 3P -8.811639126 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.876 0.000 0.000 143.876 :1S 003: 1S -1169.979375170 Ry :2S 003: 2S -157.590183077 Ry :2PP003: 2P* -143.328420429 Ry :2P 003: 2P -138.300412898 Ry :3S 003: 3S -23.588881015 Ry :3PP003: 3P* -18.410102641 Ry :3P 003: 3P -17.639334524 Ry :3DD003: 3D* -8.552507591 Ry :3D 003: 3D -8.418011748 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733439759 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948316 0.000000 14883.125078 14889.073394 :RTO002: 2 38.931194 0.000000 34991.547763 35030.478957 :RTO003: 3 135.808325 0.000000 59854.015146 59989.823470 :RTO004: 4 23.399027 0.000000 439.210902 462.609928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174587 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379647 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379518 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001166 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000109 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0004441 for atom 1 spin 1) 0.0001440 :BIG check (qbig,qrms,qtot) 0.148D-03 0.162D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15046 DISTAN 0.0001430 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003496 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.9909 Expected 0.0199 Next 0.0215 All 0.9970 :INFO : Bounds 0.101D+00 0.200D+00 0.465D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.387 RED 0.991 PRED 0.020 NEXT 0.021 :INFO : DMIXM and Projections 0.101D+00 0.215D-01 :DIRP : |BROYD|= 0.359D-04 |PRATT|= 0.245D-03 ANGLE= 58.3 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.150D-02 ANGLE= 63.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175695 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.288 0.000 0.000 175.288 partial forces :FOR003: 3.ATOM 1.721 0.000 0.000 1.721 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.288 partial forces :FCA003: 3.ATOM 0.000 0.000 1.721 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.288000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.721000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.73055 *10**21 V / m**2 V20 TOT/SRF= 0.63267 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36527 0.00000 0.00000 -0.36527 0.00000 0.00000 0.00000 -0.36527 0.00000 0.00000 -0.36527 0.00000 0.00000 0.00000 0.73055 0.00000 0.00000 0.73055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80420 *10**21 V / m**2 V20 TOT/SRF= -2.42851 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40210 0.00000 0.00000 1.40210 0.00000 0.00000 0.00000 1.40210 0.00000 0.00000 1.40210 0.00000 0.00000 0.00000 -2.80420 0.00000 0.00000 -2.80420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83960 *10**21 V / m**2 V20 TOT/SRF= -1.59314 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91980 0.00000 0.00000 0.91980 0.00000 0.00000 0.00000 0.91980 0.00000 0.00000 0.91980 0.00000 0.00000 0.00000 -1.83960 0.00000 0.00000 -1.83960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67995 *10**21 V / m**2 V20 TOT/SRF= 1.45488 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 1.67995 0.00000 0.00000 1.67995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.322 0.000 0.000 780.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.188 0.000 0.000 -142.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638255E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638255E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171098E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171098E-01 :DEN : DENSITY INTEGRALS = -11403.529963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45164 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837630 -3.4837630 -3.4790558 -3.4790558 -3.4733430 :EIG00006: -3.4723279 -2.0988466 -2.0987799 -2.0979277 -2.0978992 :EIG00011: -2.0977951 -2.0977951 -2.0977413 -2.0977413 -2.0965397 :EIG00016: -2.0965321 -2.0872732 -2.0826732 -1.3188213 -1.2844336 :EIG00021: -0.7669443 -0.7669443 -0.7627087 -0.7592027 -0.7592027 :EIG00026: -0.7488896 -0.4059523 -0.3169418 0.0156312 0.0182753 :EIG00031: 0.0182753 0.0391279 0.1086574 0.1086574 0.1355869 :EIG00036: 0.1762252 0.2073302 0.2073302 0.2524170 0.2774731 :EIG00041: 0.2774731 0.3557747 0.3926256 0.3949505 0.4222437 :EIG00046: 0.4222437 0.4387914 0.5192048 0.6254898 0.6254898 :EIG00051: 0.6770442 0.6781909 0.7128803 0.7232402 0.8581555 :EIG00056: 0.8863166 0.9141422 0.9264635 0.9314553 0.9534449 :EIG00061: 0.9534449 0.9553390 0.9752246 0.9752246 1.0668304 :EIG00066: 1.0668304 1.0899724 1.1743869 1.2648301 1.2648301 :EIG00071: 1.2708102 1.3248195 1.4001107 1.4472702 1.4522553 :EIG00076: 1.4522553 1.4640513 1.4640513 1.5429960 1.6149968 :EIG00081: 1.6231924 1.7366663 1.7366663 1.7551928 1.8074369 :EIG00086: 1.8136778 1.8136778 1.8222896 1.8752921 1.9959502 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200614 0.240804 2.00000000 :BAN00039: 39 0.215505 0.297517 2.00000000 :BAN00040: 40 0.234380 0.297517 2.00000000 :BAN00041: 41 0.267083 0.324395 2.00000000 :BAN00042: 42 0.298216 0.357453 2.00000000 :BAN00043: 43 0.304876 0.394949 2.00000000 :BAN00044: 44 0.304876 0.399470 2.00000000 :BAN00045: 45 0.357373 0.422422 1.93179530 :BAN00046: 46 0.358576 0.422422 1.90219782 :BAN00047: 47 0.379074 0.521280 0.08622753 :BAN00048: 48 0.379074 0.534089 0.07977691 :BAN00049: 49 0.464390 0.625490 0.00000000 :BAN00050: 50 0.464390 0.625490 0.00000000 :BAN00051: 51 0.662012 0.781329 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712880 0.835188 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054164 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.872582 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818269 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748098 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812653 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616621 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000001 :SUM : SUM OF EIGENVALUES = -100.162565316 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379092682 Ry :2S 001: 2S -59.303671648 Ry :2PP001: 2P* -51.005857876 Ry :2P 001: 2P -50.088437236 Ry :3S 001: 3S -5.972192500 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.027 0.000 0.000 -605.027 :1S 002: 1S -860.201302394 Ry :2S 002: 2S -108.334384490 Ry :2PP002: 2P* -96.690843854 Ry :2P 002: 2P -94.003571770 Ry :3S 002: 3S -13.091708626 Ry :3PP002: 3P* -9.180679512 Ry :3P 002: 3P -8.811639977 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.900 0.000 0.000 143.900 :1S 003: 1S -1169.979373281 Ry :2S 003: 2S -157.590181438 Ry :2PP003: 2P* -143.328418745 Ry :2P 003: 2P -138.300411222 Ry :3S 003: 3S -23.588879853 Ry :3PP003: 3P* -18.410101473 Ry :3P 003: 3P -17.639333368 Ry :3DD003: 3D* -8.552506417 Ry :3D 003: 3D -8.418010578 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733437929 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948328 0.000000 14883.124930 14889.073259 :RTO002: 2 38.931195 0.000000 34991.547854 35030.479049 :RTO003: 3 135.808319 0.000000 59854.015112 59989.823431 :RTO004: 4 23.399025 0.000000 439.210900 462.609925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379645 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966676 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175695 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0004350 for atom 1 spin 1) 0.0001423 :BIG check (qbig,qrms,qtot) 0.145D-03 0.159D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15047 DISTAN 0.0001419 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003478 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 0.9935 Expected 0.0215 Next 0.0205 All 0.9950 :INFO : Bounds 0.101D+00 0.200D+00 0.489D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.522 RED 0.994 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.101D+00 0.205D-01 :DIRP : |BROYD|= 0.414D-04 |PRATT|= 0.251D-03 ANGLE= 117.4 DEGREES :DIRB : |BROYD|= 0.697D-04 |PRATT|= 0.150D-02 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379512 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.295 0.000 0.000 175.295 partial forces :FOR003: 3.ATOM 1.712 0.000 0.000 1.712 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.295 partial forces :FCA003: 3.ATOM 0.000 0.000 1.712 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.295000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.712000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.73048 *10**21 V / m**2 V20 TOT/SRF= 0.63261 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36524 0.00000 0.00000 -0.36524 0.00000 0.00000 0.00000 -0.36524 0.00000 0.00000 -0.36524 0.00000 0.00000 0.00000 0.73048 0.00000 0.00000 0.73048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80513 *10**21 V / m**2 V20 TOT/SRF= -2.42931 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40256 0.00000 0.00000 1.40256 0.00000 0.00000 0.00000 1.40256 0.00000 0.00000 1.40256 0.00000 0.00000 0.00000 -2.80513 0.00000 0.00000 -2.80513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83988 *10**21 V / m**2 V20 TOT/SRF= -1.59339 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91994 0.00000 0.00000 0.91994 0.00000 0.00000 0.00000 0.91994 0.00000 0.00000 0.91994 0.00000 0.00000 0.00000 -1.83988 0.00000 0.00000 -1.83988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67996 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67996 0.00000 0.00000 1.67996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.281 0.000 0.000 780.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.161 0.000 0.000 -142.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039584E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436968E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638268E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638268E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171097E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171097E-01 :DEN : DENSITY INTEGRALS = -11403.529835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45164 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837651 -3.4837651 -3.4790579 -3.4790579 -3.4733442 :EIG00006: -3.4723291 -2.0988457 -2.0987791 -2.0979268 -2.0978983 :EIG00011: -2.0977940 -2.0977940 -2.0977401 -2.0977401 -2.0965385 :EIG00016: -2.0965309 -2.0872737 -2.0826737 -1.3188223 -1.2844347 :EIG00021: -0.7669449 -0.7669449 -0.7627089 -0.7592033 -0.7592033 :EIG00026: -0.7488899 -0.4059512 -0.3169409 0.0156304 0.0182744 :EIG00031: 0.0182744 0.0391269 0.1086564 0.1086564 0.1355874 :EIG00036: 0.1762251 0.2073301 0.2073301 0.2524160 0.2774734 :EIG00041: 0.2774734 0.3557739 0.3926251 0.3949490 0.4222434 :EIG00046: 0.4222434 0.4387897 0.5192049 0.6254895 0.6254895 :EIG00051: 0.6770438 0.6781912 0.7128802 0.7232399 0.8581554 :EIG00056: 0.8863161 0.9141422 0.9264630 0.9314555 0.9534452 :EIG00061: 0.9534452 0.9553389 0.9752247 0.9752247 1.0668303 :EIG00066: 1.0668303 1.0899723 1.1743869 1.2648303 1.2648303 :EIG00071: 1.2708107 1.3248196 1.4001109 1.4472708 1.4522556 :EIG00076: 1.4522556 1.4640512 1.4640512 1.5429966 1.6149968 :EIG00081: 1.6231925 1.7366664 1.7366664 1.7551924 1.8074369 :EIG00086: 1.8136781 1.8136781 1.8222894 1.8752924 1.9959503 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200614 0.240804 2.00000000 :BAN00039: 39 0.215504 0.297517 2.00000000 :BAN00040: 40 0.234380 0.297517 2.00000000 :BAN00041: 41 0.267083 0.324394 2.00000000 :BAN00042: 42 0.298216 0.357453 2.00000000 :BAN00043: 43 0.304876 0.394947 2.00000000 :BAN00044: 44 0.304876 0.399469 2.00000000 :BAN00045: 45 0.357372 0.422422 1.93179463 :BAN00046: 46 0.358576 0.422422 1.90219627 :BAN00047: 47 0.379073 0.521280 0.08622694 :BAN00048: 48 0.379073 0.534089 0.07977595 :BAN00049: 49 0.464389 0.625490 0.00000000 :BAN00050: 50 0.464389 0.625490 0.00000000 :BAN00051: 51 0.662012 0.781329 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712880 0.835187 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1897 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.872838 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747984 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812659 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616622 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.162595996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379098733 Ry :2S 001: 2S -59.303676733 Ry :2PP001: 2P* -51.005863123 Ry :2P 001: 2P -50.088442468 Ry :3S 001: 3S -5.972194457 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.997 0.000 0.000 -604.997 :1S 002: 1S -860.201301793 Ry :2S 002: 2S -108.334383914 Ry :2PP002: 2P* -96.690843288 Ry :2P 002: 2P -94.003571203 Ry :3S 002: 3S -13.091707599 Ry :3PP002: 3P* -9.180678482 Ry :3P 002: 3P -8.811638939 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.876 0.000 0.000 143.876 :1S 003: 1S -1169.979373256 Ry :2S 003: 2S -157.590181541 Ry :2PP003: 2P* -143.328418827 Ry :2P 003: 2P -138.300411307 Ry :3S 003: 3S -23.588880171 Ry :3PP003: 3P* -18.410101790 Ry :3P 003: 3P -17.639333690 Ry :3DD003: 3D* -8.552506731 Ry :3D 003: 3D -8.418010894 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733438946 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948322 0.000000 14883.125016 14889.073338 :RTO002: 2 38.931176 0.000000 34991.547933 35030.479110 :RTO003: 3 135.808318 0.000000 59854.015092 59989.823410 :RTO004: 4 23.399026 0.000000 439.210899 462.609925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532852 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174550 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379642 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379512 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001229 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0004506 for atom 1 spin 1) 0.0001473 :BIG check (qbig,qrms,qtot) 0.150D-03 0.165D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001431 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003498 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 1.0069 Expected 0.0205 Next 0.0420 All 1.0057 :INFO : Bounds 0.101D+00 0.200D+00 0.238D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.649 RED 1.007 PRED 0.020 NEXT 0.042 :INFO : DMIXM and Projections 0.101D+00 0.420D-01 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.259D-03 ANGLE= 53.9 DEGREES :DIRB : |BROYD|= 0.605D-03 |PRATT|= 0.150D-02 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175757 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721482 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.284 0.000 0.000 175.284 partial forces :FOR003: 3.ATOM 1.715 0.000 0.000 1.715 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.284 partial forces :FCA003: 3.ATOM 0.000 0.000 1.715 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.284000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.715000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.73185 *10**21 V / m**2 V20 TOT/SRF= 0.63380 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36592 0.00000 0.00000 -0.36592 0.00000 0.00000 0.00000 -0.36592 0.00000 0.00000 -0.36592 0.00000 0.00000 0.00000 0.73185 0.00000 0.00000 0.73185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80261 *10**21 V / m**2 V20 TOT/SRF= -2.42713 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40130 0.00000 0.00000 1.40130 0.00000 0.00000 0.00000 1.40130 0.00000 0.00000 1.40130 0.00000 0.00000 0.00000 -2.80261 0.00000 0.00000 -2.80261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84020 *10**21 V / m**2 V20 TOT/SRF= -1.59366 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92010 0.00000 0.00000 0.92010 0.00000 0.00000 0.00000 0.92010 0.00000 0.00000 0.92010 0.00000 0.00000 0.00000 -1.84020 0.00000 0.00000 -1.84020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.67989 *10**21 V / m**2 V20 TOT/SRF= 1.45483 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83995 0.00000 0.00000 -0.83995 0.00000 0.00000 0.00000 -0.83995 0.00000 0.00000 -0.83995 0.00000 0.00000 0.00000 1.67989 0.00000 0.00000 1.67989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.394 0.000 0.000 780.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.349 0.000 0.000 -142.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638215E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638215E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :DEN : DENSITY INTEGRALS = -11403.531132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45164 -0.76322 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837582 -3.4837582 -3.4790508 -3.4790508 -3.4733395 :EIG00006: -3.4723243 -2.0988507 -2.0987841 -2.0979317 -2.0979032 :EIG00011: -2.0977988 -2.0977988 -2.0977449 -2.0977449 -2.0965433 :EIG00016: -2.0965357 -2.0872702 -2.0826703 -1.3188161 -1.2844283 :EIG00021: -0.7669416 -0.7669416 -0.7627055 -0.7592001 -0.7592001 :EIG00026: -0.7488864 -0.4059543 -0.3169433 0.0156355 0.0182803 :EIG00031: 0.0182803 0.0391327 0.1086626 0.1086626 0.1355868 :EIG00036: 0.1762259 0.2073290 0.2073290 0.2524179 0.2774715 :EIG00041: 0.2774715 0.3557745 0.3926261 0.3949535 0.4222438 :EIG00046: 0.4222438 0.4387943 0.5192058 0.6254904 0.6254904 :EIG00051: 0.6770444 0.6781910 0.7128793 0.7232418 0.8581576 :EIG00056: 0.8863188 0.9141438 0.9264653 0.9314536 0.9534453 :EIG00061: 0.9534453 0.9553418 0.9752255 0.9752255 1.0668317 :EIG00066: 1.0668317 1.0899712 1.1743890 1.2648312 1.2648312 :EIG00071: 1.2708102 1.3248228 1.4001104 1.4472679 1.4522550 :EIG00076: 1.4522550 1.4640531 1.4640531 1.5429957 1.6149958 :EIG00081: 1.6231937 1.7366665 1.7366665 1.7551951 1.8074379 :EIG00086: 1.8136782 1.8136782 1.8222894 1.8752909 1.9959534 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200613 0.240802 2.00000000 :BAN00039: 39 0.215503 0.297516 2.00000000 :BAN00040: 40 0.234380 0.297516 2.00000000 :BAN00041: 41 0.267082 0.324396 2.00000000 :BAN00042: 42 0.298217 0.357453 2.00000000 :BAN00043: 43 0.304877 0.394952 2.00000000 :BAN00044: 44 0.304877 0.399470 2.00000000 :BAN00045: 45 0.357373 0.422422 1.93179567 :BAN00046: 46 0.358577 0.422422 1.90219992 :BAN00047: 47 0.379075 0.521281 0.08622780 :BAN00048: 48 0.379075 0.534090 0.07977661 :BAN00049: 49 0.464392 0.625490 0.00000000 :BAN00050: 50 0.464392 0.625490 0.00000000 :BAN00051: 51 0.662011 0.781330 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712879 0.835188 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.872181 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748018 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812676 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496665 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616656 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.162473926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379028675 Ry :2S 001: 2S -59.303633904 Ry :2PP001: 2P* -51.005816569 Ry :2P 001: 2P -50.088396251 Ry :3S 001: 3S -5.972187280 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.067 0.000 0.000 -605.067 :1S 002: 1S -860.201310713 Ry :2S 002: 2S -108.334392080 Ry :2PP002: 2P* -96.690851621 Ry :2P 002: 2P -94.003579513 Ry :3S 002: 3S -13.091712775 Ry :3PP002: 3P* -9.180683595 Ry :3P 002: 3P -8.811643980 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.013 0.000 0.000 144.013 :1S 003: 1S -1169.979364451 Ry :2S 003: 2S -157.590173877 Ry :2PP003: 2P* -143.328410956 Ry :2P 003: 2P -138.300403471 Ry :3S 003: 3S -23.588874673 Ry :3PP003: 3P* -18.410096269 Ry :3P 003: 3P -17.639328219 Ry :3DD003: 3D* -8.552501179 Ry :3D 003: 3D -8.418005360 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733429926 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948381 0.000000 14883.124206 14889.072587 :RTO002: 2 38.931199 0.000000 34991.548332 35030.479531 :RTO003: 3 135.808291 0.000000 59854.014938 59989.823229 :RTO004: 4 23.399014 0.000000 439.210894 462.609908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379639 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175757 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003829 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001241 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000089 :DIS : CHARGE DISTANCE ( 0.0003829 for atom 1 spin 1) 0.0001323 :BIG check (qbig,qrms,qtot) 0.128D-03 0.142D-03 0.132D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001373 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003383 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.9634 Expected 0.0420 Next 0.0407 All 0.9670 :INFO : Bounds 0.104D+00 0.200D+00 0.245D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.774 RED 0.963 PRED 0.042 NEXT 0.041 :INFO : DMIXM and Projections 0.104D+00 0.407D-01 :DIRP : |BROYD|= 0.439D-04 |PRATT|= 0.264D-03 ANGLE= 113.1 DEGREES :DIRB : |BROYD|= 0.575D-04 |PRATT|= 0.150D-02 ANGLE= 88.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.327 0.000 0.000 175.327 partial forces :FOR003: 3.ATOM 1.664 0.000 0.000 1.664 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.327 partial forces :FCA003: 3.ATOM 0.000 0.000 1.664 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.327000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.664000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.73185 *10**21 V / m**2 V20 TOT/SRF= 0.63380 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36592 0.00000 0.00000 -0.36592 0.00000 0.00000 0.00000 -0.36592 0.00000 0.00000 -0.36592 0.00000 0.00000 0.00000 0.73185 0.00000 0.00000 0.73185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80347 *10**21 V / m**2 V20 TOT/SRF= -2.42787 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40173 0.00000 0.00000 1.40173 0.00000 0.00000 0.00000 1.40173 0.00000 0.00000 1.40173 0.00000 0.00000 0.00000 -2.80347 0.00000 0.00000 -2.80347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84047 *10**21 V / m**2 V20 TOT/SRF= -1.59389 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92023 0.00000 0.00000 0.92023 0.00000 0.00000 0.00000 0.92023 0.00000 0.00000 0.92023 0.00000 0.00000 0.00000 -1.84047 0.00000 0.00000 -1.84047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.67992 *10**21 V / m**2 V20 TOT/SRF= 1.45485 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83996 0.00000 0.00000 -0.83996 0.00000 0.00000 0.00000 -0.83996 0.00000 0.00000 -0.83996 0.00000 0.00000 0.00000 1.67992 0.00000 0.00000 1.67992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.369 0.000 0.000 780.369 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.306 0.000 0.000 -142.306 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437314E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437314E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638227E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638227E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :DEN : DENSITY INTEGRALS = -11403.531171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45164 -0.76321 v5,v5c,v5x -0.36604 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837593 -3.4837593 -3.4790520 -3.4790520 -3.4733402 :EIG00006: -3.4723250 -2.0988491 -2.0987825 -2.0979301 -2.0979016 :EIG00011: -2.0977971 -2.0977971 -2.0977432 -2.0977432 -2.0965415 :EIG00016: -2.0965339 -2.0872702 -2.0826703 -1.3188171 -1.2844294 :EIG00021: -0.7669417 -0.7669417 -0.7627054 -0.7592001 -0.7592001 :EIG00026: -0.7488863 -0.4059536 -0.3169426 0.0156347 0.0182794 :EIG00031: 0.0182794 0.0391317 0.1086616 0.1086616 0.1355871 :EIG00036: 0.1762258 0.2073290 0.2073290 0.2524172 0.2774717 :EIG00041: 0.2774717 0.3557741 0.3926259 0.3949525 0.4222436 :EIG00046: 0.4222436 0.4387932 0.5192060 0.6254904 0.6254904 :EIG00051: 0.6770444 0.6781913 0.7128795 0.7232418 0.8581577 :EIG00056: 0.8863188 0.9141440 0.9264654 0.9314537 0.9534455 :EIG00061: 0.9534455 0.9553418 0.9752257 0.9752257 1.0668318 :EIG00066: 1.0668318 1.0899713 1.1743891 1.2648314 1.2648314 :EIG00071: 1.2708107 1.3248230 1.4001107 1.4472685 1.4522552 :EIG00076: 1.4522552 1.4640531 1.4640531 1.5429959 1.6149959 :EIG00081: 1.6231938 1.7366668 1.7366668 1.7551949 1.8074380 :EIG00086: 1.8136785 1.8136785 1.8222894 1.8752911 1.9959536 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200613 0.240802 2.00000000 :BAN00039: 39 0.215503 0.297516 2.00000000 :BAN00040: 40 0.234380 0.297516 2.00000000 :BAN00041: 41 0.267082 0.324395 2.00000000 :BAN00042: 42 0.298216 0.357453 2.00000000 :BAN00043: 43 0.304877 0.394951 2.00000000 :BAN00044: 44 0.304877 0.399470 2.00000000 :BAN00045: 45 0.357373 0.422422 1.93179614 :BAN00046: 46 0.358577 0.422422 1.90219999 :BAN00047: 47 0.379074 0.521281 0.08622766 :BAN00048: 48 0.379074 0.534090 0.07977621 :BAN00049: 49 0.464391 0.625490 0.00000000 :BAN00050: 50 0.464391 0.625490 0.00000000 :BAN00051: 51 0.662011 0.781330 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712879 0.835188 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.872300 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.747959 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812684 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616652 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.162469792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379029144 Ry :2S 001: 2S -59.303635088 Ry :2PP001: 2P* -51.005817672 Ry :2P 001: 2P -50.088397362 Ry :3S 001: 3S -5.972188344 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.045 0.000 0.000 -605.045 :1S 002: 1S -860.201307790 Ry :2S 002: 2S -108.334389553 Ry :2PP002: 2P* -96.690849026 Ry :2P 002: 2P -94.003576928 Ry :3S 002: 3S -13.091711024 Ry :3PP002: 3P* -9.180681854 Ry :3P 002: 3P -8.811642254 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.978 0.000 0.000 143.978 :1S 003: 1S -1169.979364990 Ry :2S 003: 2S -157.590174330 Ry :2PP003: 2P* -143.328411428 Ry :2P 003: 2P -138.300403939 Ry :3S 003: 3S -23.588874880 Ry :3PP003: 3P* -18.410096480 Ry :3P 003: 3P -17.639328425 Ry :3DD003: 3D* -8.552501398 Ry :3D 003: 3D -8.418005577 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733431603 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948383 0.000000 14883.124220 14889.072602 :RTO002: 2 38.931184 0.000000 34991.548354 35030.479538 :RTO003: 3 135.808291 0.000000 59854.014941 59989.823232 :RTO004: 4 23.399018 0.000000 439.210894 462.609912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379635 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001268 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000130 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0003925 for atom 1 spin 1) 0.0001348 :BIG check (qbig,qrms,qtot) 0.131D-03 0.146D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15053 DISTAN 0.0001382 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003389 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 1.0043 Expected 0.0407 Next 0.0220 All 1.0019 :INFO : Bounds 0.104D+00 0.200D+00 0.455D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.933 RED 1.004 PRED 0.041 NEXT 0.022 :INFO : DMIXM and Projections 0.104D+00 0.220D-01 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.274D-03 ANGLE= 110.5 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.150D-02 ANGLE= 69.0 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175687 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379503 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.324 0.000 0.000 175.324 partial forces :FOR003: 3.ATOM 1.672 0.000 0.000 1.672 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.324 partial forces :FCA003: 3.ATOM 0.000 0.000 1.672 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.672000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.73159 *10**21 V / m**2 V20 TOT/SRF= 0.63358 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36579 0.00000 0.00000 -0.36579 0.00000 0.00000 0.00000 -0.36579 0.00000 0.00000 -0.36579 0.00000 0.00000 0.00000 0.73159 0.00000 0.00000 0.73159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80607 *10**21 V / m**2 V20 TOT/SRF= -2.43013 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40303 0.00000 0.00000 1.40303 0.00000 0.00000 0.00000 1.40303 0.00000 0.00000 1.40303 0.00000 0.00000 0.00000 -2.80607 0.00000 0.00000 -2.80607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84078 *10**21 V / m**2 V20 TOT/SRF= -1.59416 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92039 0.00000 0.00000 0.92039 0.00000 0.00000 0.00000 0.92039 0.00000 0.00000 0.92039 0.00000 0.00000 0.00000 -1.84078 0.00000 0.00000 -1.84078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68003 *10**21 V / m**2 V20 TOT/SRF= 1.45495 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 1.68003 0.00000 0.00000 1.68003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.374 0.000 0.000 780.374 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.100 0.000 0.000 -142.100 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437084E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638266E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638266E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :DEN : DENSITY INTEGRALS = -11403.531518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45165 -0.76321 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837586 -3.4837586 -3.4790513 -3.4790513 -3.4733381 :EIG00006: -3.4723230 -2.0988427 -2.0987760 -2.0979237 -2.0978952 :EIG00011: -2.0977908 -2.0977908 -2.0977369 -2.0977369 -2.0965352 :EIG00016: -2.0965276 -2.0872704 -2.0826704 -1.3188216 -1.2844342 :EIG00021: -0.7669416 -0.7669416 -0.7627055 -0.7592000 -0.7592000 :EIG00026: -0.7488866 -0.4059529 -0.3169415 0.0156312 0.0182753 :EIG00031: 0.0182753 0.0391278 0.1086570 0.1086570 0.1355874 :EIG00036: 0.1762257 0.2073305 0.2073305 0.2524172 0.2774730 :EIG00041: 0.2774730 0.3557765 0.3926277 0.3949530 0.4222450 :EIG00046: 0.4222450 0.4387936 0.5192062 0.6254921 0.6254921 :EIG00051: 0.6770459 0.6781918 0.7128815 0.7232426 0.8581580 :EIG00056: 0.8863193 0.9141441 0.9264662 0.9314544 0.9534457 :EIG00061: 0.9534457 0.9553410 0.9752265 0.9752265 1.0668319 :EIG00066: 1.0668319 1.0899724 1.1743889 1.2648315 1.2648315 :EIG00071: 1.2708119 1.3248226 1.4001122 1.4472705 1.4522557 :EIG00076: 1.4522557 1.4640529 1.4640529 1.5429958 1.6149973 :EIG00081: 1.6231937 1.7366676 1.7366676 1.7551945 1.8074380 :EIG00086: 1.8136790 1.8136790 1.8222905 1.8752922 1.9959528 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200614 0.240804 2.00000000 :BAN00039: 39 0.215505 0.297517 2.00000000 :BAN00040: 40 0.234381 0.297517 2.00000000 :BAN00041: 41 0.267083 0.324396 2.00000000 :BAN00042: 42 0.298217 0.357455 2.00000000 :BAN00043: 43 0.304877 0.394951 2.00000000 :BAN00044: 44 0.304877 0.399472 2.00000000 :BAN00045: 45 0.357375 0.422424 1.93179642 :BAN00046: 46 0.358578 0.422424 1.90220042 :BAN00047: 47 0.379076 0.521282 0.08622704 :BAN00048: 48 0.379076 0.534091 0.07977713 :BAN00049: 49 0.464392 0.625492 0.00000000 :BAN00050: 50 0.464392 0.625492 0.00000000 :BAN00051: 51 0.662013 0.781331 0.00000000 :BAN00052: 52 0.678192 0.807568 0.00000000 :BAN00053: 53 0.712881 0.835189 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90445 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3047 1.2735 1.1692 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1154 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.872653 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818269 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5996 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748100 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538125 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812722 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616610 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.162368373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379023007 Ry :2S 001: 2S -59.303631148 Ry :2PP001: 2P* -51.005813436 Ry :2P 001: 2P -50.088393150 Ry :3S 001: 3S -5.972187236 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.036 0.000 0.000 -605.036 :1S 002: 1S -860.201290423 Ry :2S 002: 2S -108.334374574 Ry :2PP002: 2P* -96.690833542 Ry :2P 002: 2P -94.003561511 Ry :3S 002: 3S -13.091704111 Ry :3PP002: 3P* -9.180675034 Ry :3P 002: 3P -8.811635594 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.817 0.000 0.000 143.817 :1S 003: 1S -1169.979372658 Ry :2S 003: 2S -157.590180461 Ry :2PP003: 2P* -143.328417854 Ry :2P 003: 2P -138.300410316 Ry :3S 003: 3S -23.588877694 Ry :3PP003: 3P* -18.410099333 Ry :3P 003: 3P -17.639331202 Ry :3DD003: 3D* -8.552504321 Ry :3D 003: 3D -8.418008473 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733441154 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948384 0.000000 14883.124133 14889.072517 :RTO002: 2 38.931184 0.000000 34991.547962 35030.479146 :RTO003: 3 135.808304 0.000000 59854.015120 59989.823423 :RTO004: 4 23.399040 0.000000 439.210900 462.609941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532667 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379629 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379503 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0003934 for atom 1 spin 1) 0.0001307 :BIG check (qbig,qrms,qtot) 0.131D-03 0.145D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15062 DISTAN 0.0001412 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003362 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 1.0068 Expected 0.0220 Next 0.8171 All 0.9930 :INFO : Bounds 0.105D+00 0.200D+00 0.122D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 5.150 RED 1.007 PRED 0.022 NEXT 0.817 :INFO : DMIXM and Projections 0.105D+00 0.817D+00 :DIRP : |BROYD|= 0.178D-02 |PRATT|= 0.295D-03 ANGLE= 91.3 DEGREES :DIRB : |BROYD|= 0.548D-02 |PRATT|= 0.151D-02 ANGLE= 48.5 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175512 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379403 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.338 0.000 0.000 175.338 partial forces :FOR003: 3.ATOM 1.717 0.000 0.000 1.717 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.338 partial forces :FCA003: 3.ATOM 0.000 0.000 1.717 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.338000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.717000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.74923 *10**21 V / m**2 V20 TOT/SRF= 0.64885 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37461 0.00000 0.00000 -0.37461 0.00000 0.00000 0.00000 -0.37461 0.00000 0.00000 -0.37461 0.00000 0.00000 0.00000 0.74923 0.00000 0.00000 0.74923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.83039 *10**21 V / m**2 V20 TOT/SRF= -2.45119 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.41520 0.00000 0.00000 1.41520 0.00000 0.00000 0.00000 1.41520 0.00000 0.00000 1.41520 0.00000 0.00000 0.00000 -2.83039 0.00000 0.00000 -2.83039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.85362 *10**21 V / m**2 V20 TOT/SRF= -1.60528 -0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92681 0.00000 0.00000 0.92681 0.00000 0.00000 0.00000 0.92681 0.00000 0.00000 0.92681 0.00000 0.00000 0.00000 -1.85362 0.00000 0.00000 -1.85362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68125 *10**21 V / m**2 V20 TOT/SRF= 1.45601 0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84063 0.00000 0.00000 -0.84063 0.00000 0.00000 0.00000 -0.84063 0.00000 0.00000 -0.84063 0.00000 0.00000 0.00000 1.68125 0.00000 0.00000 1.68125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.445 0.000 0.000 779.445 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.870 0.000 0.000 -141.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041022E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638914E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638914E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171065E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171065E-01 :DEN : DENSITY INTEGRALS = -11403.537462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45162 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.45162 -0.76320 v5,v5c,v5x -0.36605 0.32805 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19306 0.78474 -0.59168 v5,v5c,v5x 0.19306 0.78474 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836766 -3.4836766 -3.4789689 -3.4789689 -3.4733586 :EIG00006: -3.4723434 -2.0988445 -2.0987778 -2.0979255 -2.0978970 :EIG00011: -2.0977887 -2.0977887 -2.0977349 -2.0977349 -2.0965315 :EIG00016: -2.0965240 -2.0872643 -2.0826643 -1.3188165 -1.2844295 :EIG00021: -0.7669372 -0.7669372 -0.7626959 -0.7591956 -0.7591956 :EIG00026: -0.7488773 -0.4059536 -0.3169419 0.0156369 0.0182817 :EIG00031: 0.0182817 0.0391319 0.1086626 0.1086626 0.1355886 :EIG00036: 0.1762599 0.2073343 0.2073343 0.2524781 0.2774758 :EIG00041: 0.2774758 0.3557757 0.3926283 0.3950344 0.4222553 :EIG00046: 0.4222553 0.4388758 0.5192154 0.6254988 0.6254988 :EIG00051: 0.6770505 0.6781915 0.7128858 0.7232746 0.8581617 :EIG00056: 0.8863254 0.9141483 0.9264711 0.9314519 0.9534539 :EIG00061: 0.9534539 0.9553464 0.9752334 0.9752334 1.0668367 :EIG00066: 1.0668367 1.0899665 1.1744027 1.2648379 1.2648379 :EIG00071: 1.2708222 1.3248227 1.4001295 1.4472704 1.4522614 :EIG00076: 1.4522614 1.4640571 1.4640571 1.5429869 1.6150088 :EIG00081: 1.6231999 1.7366722 1.7366722 1.7552109 1.8074372 :EIG00086: 1.8136854 1.8136854 1.8222948 1.8752765 1.9959539 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200633 0.240817 2.00000000 :BAN00039: 39 0.215513 0.297522 2.00000000 :BAN00040: 40 0.234400 0.297522 2.00000000 :BAN00041: 41 0.267094 0.324439 2.00000000 :BAN00042: 42 0.298239 0.357455 2.00000000 :BAN00043: 43 0.304883 0.395032 2.00000000 :BAN00044: 44 0.304883 0.399473 2.00000000 :BAN00045: 45 0.357383 0.422434 1.93182727 :BAN00046: 46 0.358589 0.422434 1.90223526 :BAN00047: 47 0.379087 0.521300 0.08621563 :BAN00048: 48 0.379087 0.534110 0.07973291 :BAN00049: 49 0.464438 0.625499 0.00000000 :BAN00050: 50 0.464438 0.625499 0.00000000 :BAN00051: 51 0.662018 0.781334 0.00000000 :BAN00052: 52 0.678192 0.807567 0.00000000 :BAN00053: 53 0.712886 0.835202 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053948 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3049 1.2731 1.1689 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.840202 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.5997 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749283 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538130 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813305 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496676 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616670 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.161144629 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.651222081 = 26.2401325789 sum_i Sigma_oo(i)*n(i)/2= 82.334434857 *n/2= 82.3119504781 :EORB -0.68511449783 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378747924 Ry :2S 001: 2S -59.303458617 Ry :2PP001: 2P* -51.005627089 Ry :2P 001: 2P -50.088208030 Ry :3S 001: 3S -5.972136356 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.012 0.000 0.000 -604.012 :1S 002: 1S -860.201267582 Ry :2S 002: 2S -108.334361377 Ry :2PP002: 2P* -96.690818801 Ry :2P 002: 2P -94.003546983 Ry :3S 002: 3S -13.091702684 Ry :3PP002: 3P* -9.180673633 Ry :3P 002: 3P -8.811634321 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.610 0.000 0.000 143.610 :1S 003: 1S -1169.979373688 Ry :2S 003: 2S -157.590180727 Ry :2PP003: 2P* -143.328418421 Ry :2P 003: 2P -138.300410835 Ry :3S 003: 3S -23.588873079 Ry :3PP003: 3P* -18.410094808 Ry :3P 003: 3P -17.639326584 Ry :3DD003: 3D* -8.552500063 Ry :3D 003: 3D -8.418004183 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430299 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948465 0.000000 14883.121904 14889.070368 :RTO002: 2 38.931367 0.000000 34991.550704 35030.482071 :RTO003: 3 135.808326 0.000000 59854.014692 59989.823018 :RTO004: 4 23.399057 0.000000 439.210856 462.609913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175349 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379675 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175512 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379403 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000272 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0003043 for atom 1 spin 1) 0.0000941 :BIG check (qbig,qrms,qtot) 0.101D-03 0.109D-03 0.941D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15167 DISTAN 0.0001626 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002367 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.9544 Expected 0.8171 Next 0.8678 All 0.7247 :INFO : Bounds 0.145D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.963 RED 0.954 PRED 0.817 NEXT 0.868 :INFO : DMIXM and Projections 0.115D+00 0.868D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.360D-03 ANGLE= 50.3 DEGREES :DIRB : |BROYD|= 0.356D-02 |PRATT|= 0.120D-02 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.433 0.000 0.000 175.433 partial forces :FOR003: 3.ATOM 1.740 0.000 0.000 1.740 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.433 partial forces :FCA003: 3.ATOM 0.000 0.000 1.740 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.433000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.740000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.75661 *10**21 V / m**2 V20 TOT/SRF= 0.65524 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37831 0.00000 0.00000 -0.37831 0.00000 0.00000 0.00000 -0.37831 0.00000 0.00000 -0.37831 0.00000 0.00000 0.00000 0.75661 0.00000 0.00000 0.75661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.81636 *10**21 V / m**2 V20 TOT/SRF= -2.43904 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40818 0.00000 0.00000 1.40818 0.00000 0.00000 0.00000 1.40818 0.00000 0.00000 1.40818 0.00000 0.00000 0.00000 -2.81636 0.00000 0.00000 -2.81636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.84806 *10**21 V / m**2 V20 TOT/SRF= -1.60047 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92403 0.00000 0.00000 0.92403 0.00000 0.00000 0.00000 0.92403 0.00000 0.00000 0.92403 0.00000 0.00000 0.00000 -1.84806 0.00000 0.00000 -1.84806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68116 *10**21 V / m**2 V20 TOT/SRF= 1.45593 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84058 0.00000 0.00000 -0.84058 0.00000 0.00000 0.00000 -0.84058 0.00000 0.00000 -0.84058 0.00000 0.00000 0.00000 1.68116 0.00000 0.00000 1.68116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.020 0.000 0.000 780.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.413 0.000 0.000 -142.413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035693E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435244E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435244E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638833E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171099E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171099E-01 :DEN : DENSITY INTEGRALS = -11403.534197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21481 -0.45157 -0.76323 v5,v5c,v5x -0.36603 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59168 v5,v5c,v5x 0.19305 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836623 -3.4836623 -3.4789545 -3.4789545 -3.4733980 :EIG00006: -3.4723829 -2.0988733 -2.0988066 -2.0979547 -2.0979262 :EIG00011: -2.0978234 -2.0978234 -2.0977695 -2.0977695 -2.0965681 :EIG00016: -2.0965605 -2.0872622 -2.0826624 -1.3188003 -1.2844123 :EIG00021: -0.7669328 -0.7669328 -0.7626989 -0.7591914 -0.7591914 :EIG00026: -0.7488799 -0.4059741 -0.3169628 0.0156494 0.0182965 :EIG00031: 0.0182965 0.0391478 0.1086785 0.1086785 0.1355714 :EIG00036: 0.1762607 0.2073197 0.2073197 0.2524910 0.2774599 :EIG00041: 0.2774599 0.3557593 0.3926123 0.3950558 0.4222400 :EIG00046: 0.4222400 0.4388951 0.5192072 0.6254823 0.6254823 :EIG00051: 0.6770475 0.6781818 0.7128848 0.7232736 0.8581569 :EIG00056: 0.8863280 0.9141411 0.9264721 0.9314474 0.9534482 :EIG00061: 0.9534482 0.9553410 0.9752294 0.9752294 1.0668320 :EIG00066: 1.0668320 1.0899635 1.1744007 1.2648308 1.2648308 :EIG00071: 1.2708087 1.3248115 1.4001204 1.4472570 1.4522532 :EIG00076: 1.4522532 1.4640520 1.4640520 1.5429724 1.6150102 :EIG00081: 1.6231969 1.7366661 1.7366661 1.7552135 1.8074343 :EIG00086: 1.8136775 1.8136775 1.8222953 1.8752654 1.9959419 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240809 2.00000000 :BAN00039: 39 0.215500 0.297508 2.00000000 :BAN00040: 40 0.234392 0.297508 2.00000000 :BAN00041: 41 0.267083 0.324442 2.00000000 :BAN00042: 42 0.298232 0.357438 2.00000000 :BAN00043: 43 0.304868 0.395054 2.00000000 :BAN00044: 44 0.304868 0.399457 2.00000000 :BAN00045: 45 0.357368 0.422419 1.93184363 :BAN00046: 46 0.358575 0.422419 1.90225033 :BAN00047: 47 0.379072 0.521291 0.08619553 :BAN00048: 48 0.379072 0.534102 0.07969987 :BAN00049: 49 0.464439 0.625482 0.00000000 :BAN00050: 50 0.464439 0.625482 0.00000000 :BAN00051: 51 0.662019 0.781325 0.00000000 :BAN00052: 52 0.678182 0.807558 0.00000000 :BAN00053: 53 0.712885 0.835200 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90447 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50310 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3058 1.2692 1.1707 2.4438 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1153 0.3391 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.725622 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818468 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5999 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.768503 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813536 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496656 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616673 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162393796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531062672 = 26.2405001589 sum_i Sigma_oo(i)*n(i)/2= 82.3367745425 *n/2= 82.311132295 :EORB -0.68471725683 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378849498 Ry :2S 001: 2S -59.303511383 Ry :2PP001: 2P* -51.005686344 Ry :2P 001: 2P -50.088266702 Ry :3S 001: 3S -5.972140374 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.461 0.000 0.000 -604.461 :1S 002: 1S -860.201297662 Ry :2S 002: 2S -108.334387993 Ry :2PP002: 2P* -96.690845651 Ry :2P 002: 2P -94.003573798 Ry :3S 002: 3S -13.091735553 Ry :3PP002: 3P* -9.180706598 Ry :3P 002: 3P -8.811667450 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.104 0.000 0.000 144.104 :1S 003: 1S -1169.979382785 Ry :2S 003: 2S -157.590186887 Ry :2PP003: 2P* -143.328425061 Ry :2P 003: 2P -138.300417393 Ry :3S 003: 3S -23.588874666 Ry :3PP003: 3P* -18.410096436 Ry :3P 003: 3P -17.639328100 Ry :3DD003: 3D* -8.552501724 Ry :3D 003: 3D -8.418005805 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733413761 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947481 0.000000 14883.122672 14889.070153 :RTO002: 2 38.930613 0.000000 34991.548609 35030.479221 :RTO003: 3 135.808202 0.000000 59854.015207 59989.823409 :RTO004: 4 23.399000 0.000000 439.210886 462.609886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176588 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379426 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530125 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002703 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0002703 for atom 1 spin 1) 0.0001166 :BIG check (qbig,qrms,qtot) 0.901D-04 0.113D-03 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15099 DISTAN 0.0000727 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0001564 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 0.5641 Expected 0.8678 Next 0.5694 All 0.6448 :INFO : Bounds 0.179D+00 0.200D+00 0.176D+00 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 4.924 RED 0.564 PRED 0.868 NEXT 0.569 :INFO : DMIXM and Projections 0.176D+00 0.569D+00 :DIRP : |BROYD|= 0.779D-03 |PRATT|= 0.243D-03 ANGLE= 40.0 DEGREES :DIRB : |BROYD|= 0.235D-02 |PRATT|= 0.118D-02 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721582 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.559 0.000 0.000 175.559 partial forces :FOR003: 3.ATOM 1.691 0.000 0.000 1.691 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.559 partial forces :FCA003: 3.ATOM 0.000 0.000 1.691 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.559000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.691000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.74370 *10**21 V / m**2 V20 TOT/SRF= 0.64406 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37185 0.00000 0.00000 -0.37185 0.00000 0.00000 0.00000 -0.37185 0.00000 0.00000 -0.37185 0.00000 0.00000 0.00000 0.74370 0.00000 0.00000 0.74370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.80602 *10**21 V / m**2 V20 TOT/SRF= -2.43009 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40301 0.00000 0.00000 1.40301 0.00000 0.00000 0.00000 1.40301 0.00000 0.00000 1.40301 0.00000 0.00000 0.00000 -2.80602 0.00000 0.00000 -2.80602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84477 *10**21 V / m**2 V20 TOT/SRF= -1.59761 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92238 0.00000 0.00000 0.92238 0.00000 0.00000 0.00000 0.92238 0.00000 0.00000 0.92238 0.00000 0.00000 0.00000 -1.84477 0.00000 0.00000 -1.84477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68063 *10**21 V / m**2 V20 TOT/SRF= 1.45546 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 -0.84031 0.00000 0.00000 -0.84031 0.00000 0.00000 0.00000 1.68063 0.00000 0.00000 1.68063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.933 0.000 0.000 779.933 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.391 0.000 0.000 -142.391 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436541E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638568E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638568E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :DEN : DENSITY INTEGRALS = -11403.535765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21480 -0.45157 -0.76324 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836556 -3.4836556 -3.4789479 -3.4789479 -3.4733209 :EIG00006: -3.4723057 -2.0988593 -2.0987927 -2.0979405 -2.0979119 :EIG00011: -2.0978092 -2.0978092 -2.0977553 -2.0977553 -2.0965540 :EIG00016: -2.0965465 -2.0872709 -2.0826710 -1.3188155 -1.2844277 :EIG00021: -0.7669420 -0.7669420 -0.7627068 -0.7592005 -0.7592005 :EIG00026: -0.7488877 -0.4059580 -0.3169483 0.0156372 0.0182813 :EIG00031: 0.0182813 0.0391331 0.1086635 0.1086635 0.1355911 :EIG00036: 0.1762651 0.2073479 0.2073479 0.2524942 0.2774828 :EIG00041: 0.2774828 0.3558034 0.3926476 0.3950541 0.4222710 :EIG00046: 0.4222710 0.4388940 0.5192118 0.6255047 0.6255047 :EIG00051: 0.6770530 0.6781867 0.7128822 0.7232798 0.8581563 :EIG00056: 0.8863186 0.9141401 0.9264641 0.9314589 0.9534492 :EIG00061: 0.9534492 0.9553402 0.9752260 0.9752260 1.0668316 :EIG00066: 1.0668316 1.0899688 1.1743982 1.2648315 1.2648315 :EIG00071: 1.2708138 1.3248140 1.4001250 1.4472636 1.4522604 :EIG00076: 1.4522604 1.4640523 1.4640523 1.5429923 1.6150077 :EIG00081: 1.6231961 1.7366666 1.7366666 1.7552062 1.8074348 :EIG00086: 1.8136801 1.8136801 1.8222931 1.8752797 1.9959477 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200636 0.240818 2.00000000 :BAN00039: 39 0.215524 0.297527 2.00000000 :BAN00040: 40 0.234408 0.297527 2.00000000 :BAN00041: 41 0.267102 0.324458 2.00000000 :BAN00042: 42 0.298257 0.357483 2.00000000 :BAN00043: 43 0.304891 0.395052 2.00000000 :BAN00044: 44 0.304891 0.399490 2.00000000 :BAN00045: 45 0.357406 0.422449 1.93180039 :BAN00046: 46 0.358610 0.422449 1.90221999 :BAN00047: 47 0.379114 0.521308 0.08621903 :BAN00048: 48 0.379114 0.534110 0.07975295 :BAN00049: 49 0.464459 0.625505 0.00000000 :BAN00050: 50 0.464459 0.625505 0.00000000 :BAN00051: 51 0.662014 0.781334 0.00000000 :BAN00052: 52 0.678187 0.807563 0.00000000 :BAN00053: 53 0.712882 0.835201 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1893 0.0269 2.1228 4.3116 0.0000 1.3056 1.2694 1.1708 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1151 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.748584 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818479 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5999 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.768427 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538122 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813306 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616478 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161560109 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531062672 = 26.2405001589 sum_i Sigma_oo(i)*n(i)/2= 82.3367745425 *n/2= 82.311132295 :EORB -0.68471725683 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378831347 Ry :2S 001: 2S -59.303479823 Ry :2PP001: 2P* -51.005656287 Ry :2P 001: 2P -50.088236524 Ry :3S 001: 3S -5.972109216 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.554 0.000 0.000 -604.554 :1S 002: 1S -860.201305122 Ry :2S 002: 2S -108.334390725 Ry :2PP002: 2P* -96.690849434 Ry :2P 002: 2P -94.003577440 Ry :3S 002: 3S -13.091722090 Ry :3PP002: 3P* -9.180692995 Ry :3P 002: 3P -8.811653555 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.065 0.000 0.000 144.065 :1S 003: 1S -1169.979374040 Ry :2S 003: 2S -157.590181724 Ry :2PP003: 2P* -143.328419184 Ry :2P 003: 2P -138.300411636 Ry :3S 003: 3S -23.588877749 Ry :3PP003: 3P* -18.410099414 Ry :3P 003: 3P -17.639331262 Ry :3DD003: 3D* -8.552504489 Ry :3D 003: 3D -8.418008634 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733428425 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947446 0.000000 14883.122633 14889.070078 :RTO002: 2 38.930243 0.000000 34991.548856 35030.479098 :RTO003: 3 135.808308 0.000000 59854.014923 59989.823231 :RTO004: 4 23.399007 0.000000 439.210887 462.609894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858771 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176698 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379599 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001217 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000076 :DIS : CHARGE DISTANCE ( 0.0001947 for atom 1 spin 1) 0.0000831 :BIG check (qbig,qrms,qtot) 0.649D-04 0.813D-04 0.831D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15072 DISTAN 0.0000474 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0001098 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.6777 Expected 0.5694 Next 0.6783 All 0.6998 :INFO : Bounds 0.251D+00 0.200D+00 0.147D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 4.913 RED 0.678 PRED 0.569 NEXT 0.678 :INFO : DMIXM and Projections 0.147D+00 0.678D+00 :DIRP : |BROYD|= 0.201D-03 |PRATT|= 0.133D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.691D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175648 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.379 0.000 0.000 175.379 partial forces :FOR003: 3.ATOM 1.674 0.000 0.000 1.674 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.379 partial forces :FCA003: 3.ATOM 0.000 0.000 1.674 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.379000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.674000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.73759 *10**21 V / m**2 V20 TOT/SRF= 0.63877 -0.03325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36879 0.00000 0.00000 -0.36879 0.00000 0.00000 0.00000 -0.36879 0.00000 0.00000 -0.36879 0.00000 0.00000 0.00000 0.73759 0.00000 0.00000 0.73759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.80785 *10**21 V / m**2 V20 TOT/SRF= -2.43167 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40393 0.00000 0.00000 1.40393 0.00000 0.00000 0.00000 1.40393 0.00000 0.00000 1.40393 0.00000 0.00000 0.00000 -2.80785 0.00000 0.00000 -2.80785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84477 *10**21 V / m**2 V20 TOT/SRF= -1.59762 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92239 0.00000 0.00000 0.92239 0.00000 0.00000 0.00000 0.92239 0.00000 0.00000 0.92239 0.00000 0.00000 0.00000 -1.84477 0.00000 0.00000 -1.84477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68061 *10**21 V / m**2 V20 TOT/SRF= 1.45545 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68061 0.00000 0.00000 1.68061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.833 0.000 0.000 779.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.299 0.000 0.000 -142.299 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435878E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638579E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638579E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171090E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171090E-01 :DEN : DENSITY INTEGRALS = -11403.534287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.45158 -0.76323 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836903 -3.4836903 -3.4789827 -3.4789827 -3.4733317 :EIG00006: -3.4723165 -2.0988500 -2.0987834 -2.0979311 -2.0979026 :EIG00011: -2.0977992 -2.0977992 -2.0977453 -2.0977453 -2.0965437 :EIG00016: -2.0965362 -2.0872690 -2.0826691 -1.3188151 -1.2844273 :EIG00021: -0.7669404 -0.7669404 -0.7627049 -0.7591988 -0.7591988 :EIG00026: -0.7488859 -0.4059562 -0.3169450 0.0156374 0.0182818 :EIG00031: 0.0182818 0.0391337 0.1086639 0.1086639 0.1355900 :EIG00036: 0.1762524 0.2073400 0.2073400 0.2524680 0.2774780 :EIG00041: 0.2774780 0.3557932 0.3926403 0.3950213 0.4222594 :EIG00046: 0.4222594 0.4388609 0.5192100 0.6254994 0.6254994 :EIG00051: 0.6770520 0.6781879 0.7128837 0.7232659 0.8581568 :EIG00056: 0.8863203 0.9141431 0.9264661 0.9314572 0.9534483 :EIG00061: 0.9534483 0.9553413 0.9752267 0.9752267 1.0668323 :EIG00066: 1.0668323 1.0899700 1.1743959 1.2648324 1.2648324 :EIG00071: 1.2708145 1.3248157 1.4001194 1.4472642 1.4522571 :EIG00076: 1.4522571 1.4640530 1.4640530 1.5429902 1.6150065 :EIG00081: 1.6231955 1.7366661 1.7366661 1.7552033 1.8074354 :EIG00086: 1.8136805 1.8136805 1.8222943 1.8752808 1.9959484 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200628 0.240814 2.00000000 :BAN00039: 39 0.215516 0.297521 2.00000000 :BAN00040: 40 0.234399 0.297521 2.00000000 :BAN00041: 41 0.267095 0.324436 2.00000000 :BAN00042: 42 0.298242 0.357472 2.00000000 :BAN00043: 43 0.304885 0.395019 2.00000000 :BAN00044: 44 0.304885 0.399484 2.00000000 :BAN00045: 45 0.357393 0.422438 1.93180462 :BAN00046: 46 0.358597 0.422438 1.90222034 :BAN00047: 47 0.379097 0.521299 0.08621991 :BAN00048: 48 0.379097 0.534104 0.07975513 :BAN00049: 49 0.464436 0.625499 0.00000000 :BAN00050: 50 0.464436 0.625499 0.00000000 :BAN00051: 51 0.662016 0.781331 0.00000000 :BAN00052: 52 0.678188 0.807564 0.00000000 :BAN00053: 53 0.712884 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3056 1.2695 1.1709 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1153 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.755771 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.767345 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.813109 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496665 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616520 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161916724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531062672 = 26.2405001589 sum_i Sigma_oo(i)*n(i)/2= 82.3367745425 *n/2= 82.311132295 :EORB -0.68471725683 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378930919 Ry :2S 001: 2S -59.303548943 Ry :2PP001: 2P* -51.005729572 Ry :2P 001: 2P -50.088309434 Ry :3S 001: 3S -5.972137140 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.461 0.000 0.000 -604.461 :1S 002: 1S -860.201298109 Ry :2S 002: 2S -108.334384118 Ry :2PP002: 2P* -96.690842890 Ry :2P 002: 2P -94.003570888 Ry :3S 002: 3S -13.091712055 Ry :3PP002: 3P* -9.180682970 Ry :3P 002: 3P -8.811643476 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.988 0.000 0.000 143.988 :1S 003: 1S -1169.979368859 Ry :2S 003: 2S -157.590177151 Ry :2PP003: 2P* -143.328414494 Ry :2P 003: 2P -138.300406965 Ry :3S 003: 3S -23.588874601 Ry :3PP003: 3P* -18.410096250 Ry :3P 003: 3P -17.639328131 Ry :3DD003: 3D* -8.552501291 Ry :3D 003: 3D -8.418005448 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427643 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947468 0.000000 14883.123664 14889.071132 :RTO002: 2 38.930046 0.000000 34991.549002 35030.479048 :RTO003: 3 135.808244 0.000000 59854.014857 59989.823100 :RTO004: 4 23.399007 0.000000 439.210883 462.609890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176109 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175648 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0001415 for atom 1 spin 1) 0.0000492 :BIG check (qbig,qrms,qtot) 0.472D-04 0.526D-04 0.492D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15073 DISTAN 0.0000413 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000869 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.8318 Expected 0.6783 Next 0.5770 All 0.7946 :INFO : Bounds 0.186D+00 0.200D+00 0.173D+00 0.173D+00 :DIRM : MEMORY 8/8 RESCALE 4.874 RED 0.832 PRED 0.678 NEXT 0.577 :INFO : DMIXM and Projections 0.173D+00 0.577D+00 :DIRP : |BROYD|= 0.734D-03 |PRATT|= 0.135D-03 ANGLE= 82.4 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.645D-03 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.173 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721571 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.372 0.000 0.000 175.372 partial forces :FOR003: 3.ATOM 1.689 0.000 0.000 1.689 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.372 partial forces :FCA003: 3.ATOM 0.000 0.000 1.689 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.689000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72444 *10**21 V / m**2 V20 TOT/SRF= 0.62739 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36222 0.00000 0.00000 -0.36222 0.00000 0.00000 0.00000 -0.36222 0.00000 0.00000 -0.36222 0.00000 0.00000 0.00000 0.72444 0.00000 0.00000 0.72444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.81437 *10**21 V / m**2 V20 TOT/SRF= -2.43731 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40718 0.00000 0.00000 1.40718 0.00000 0.00000 0.00000 1.40718 0.00000 0.00000 1.40718 0.00000 0.00000 0.00000 -2.81437 0.00000 0.00000 -2.81437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84842 *10**21 V / m**2 V20 TOT/SRF= -1.60078 -0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92421 0.00000 0.00000 0.92421 0.00000 0.00000 0.00000 0.92421 0.00000 0.00000 0.92421 0.00000 0.00000 0.00000 -1.84842 0.00000 0.00000 -1.84842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68077 *10**21 V / m**2 V20 TOT/SRF= 1.45559 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84038 0.00000 0.00000 -0.84038 0.00000 0.00000 0.00000 -0.84038 0.00000 0.00000 -0.84038 0.00000 0.00000 0.00000 1.68077 0.00000 0.00000 1.68077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.149 0.000 0.000 779.149 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.020 0.000 0.000 -142.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433950E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433950E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638705E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171070E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171070E-01 :DEN : DENSITY INTEGRALS = -11403.536751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.45159 -0.76323 v5,v5c,v5x -0.36605 0.32805 -0.69410 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836931 -3.4836931 -3.4789855 -3.4789855 -3.4732821 :EIG00006: -3.4722668 -2.0988263 -2.0987597 -2.0979071 -2.0978786 :EIG00011: -2.0977724 -2.0977724 -2.0977186 -2.0977186 -2.0965160 :EIG00016: -2.0965085 -2.0872682 -2.0826682 -1.3188219 -1.2844346 :EIG00021: -0.7669411 -0.7669411 -0.7627020 -0.7591995 -0.7591995 :EIG00026: -0.7488831 -0.4059427 -0.3169302 0.0156325 0.0182757 :EIG00031: 0.0182757 0.0391269 0.1086574 0.1086574 0.1356059 :EIG00036: 0.1762534 0.2073557 0.2073557 0.2524619 0.2774916 :EIG00041: 0.2774916 0.3558214 0.3926647 0.3950119 0.4222762 :EIG00046: 0.4222762 0.4388527 0.5192158 0.6255154 0.6255154 :EIG00051: 0.6770599 0.6781933 0.7128873 0.7232658 0.8581602 :EIG00056: 0.8863201 0.9141499 0.9264666 0.9314643 0.9534519 :EIG00061: 0.9534519 0.9553464 0.9752290 0.9752290 1.0668361 :EIG00066: 1.0668361 1.0899747 1.1743977 1.2648378 1.2648378 :EIG00071: 1.2708250 1.3248212 1.4001231 1.4472693 1.4522610 :EIG00076: 1.4522610 1.4640571 1.4640571 1.5429983 1.6150093 :EIG00081: 1.6231974 1.7366684 1.7366684 1.7552027 1.8074363 :EIG00086: 1.8136863 1.8136863 1.8222979 1.8752870 1.9959553 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200634 0.240820 2.00000000 :BAN00039: 39 0.215530 0.297532 2.00000000 :BAN00040: 40 0.234410 0.297532 2.00000000 :BAN00041: 41 0.267105 0.324440 2.00000000 :BAN00042: 42 0.298253 0.357501 2.00000000 :BAN00043: 43 0.304902 0.395010 2.00000000 :BAN00044: 44 0.304902 0.399507 2.00000000 :BAN00045: 45 0.357416 0.422455 1.93177965 :BAN00046: 46 0.358617 0.422455 1.90220411 :BAN00047: 47 0.379119 0.521311 0.08622997 :BAN00048: 48 0.379119 0.534111 0.07978627 :BAN00049: 49 0.464445 0.625515 0.00000000 :BAN00050: 50 0.464445 0.625515 0.00000000 :BAN00051: 51 0.662018 0.781337 0.00000000 :BAN00052: 52 0.678193 0.807568 0.00000000 :BAN00053: 53 0.712887 0.835202 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2697 1.1710 2.4433 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.772306 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.766394 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812912 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616453 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160989055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531062672 = 26.2405001589 sum_i Sigma_oo(i)*n(i)/2= 82.3367745425 *n/2= 82.311132295 :EORB -0.68471725683 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378920402 Ry :2S 001: 2S -59.303530545 Ry :2PP001: 2P* -51.005711973 Ry :2P 001: 2P -50.088291767 Ry :3S 001: 3S -5.972121412 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.866 0.000 0.000 -603.866 :1S 002: 1S -860.201278805 Ry :2S 002: 2S -108.334367612 Ry :2PP002: 2P* -96.690826327 Ry :2P 002: 2P -94.003554336 Ry :3S 002: 3S -13.091686036 Ry :3PP002: 3P* -9.180656879 Ry :3P 002: 3P -8.811617179 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.727 0.000 0.000 143.727 :1S 003: 1S -1169.979356202 Ry :2S 003: 2S -157.590167157 Ry :2PP003: 2P* -143.328404046 Ry :2P 003: 2P -138.300396594 Ry :3S 003: 3S -23.588869272 Ry :3PP003: 3P* -18.410090878 Ry :3P 003: 3P -17.639322874 Ry :3DD003: 3D* -8.552495873 Ry :3D 003: 3D -8.418000070 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430585 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947518 0.000000 14883.124002 14889.071520 :RTO002: 2 38.929590 0.000000 34991.550666 35030.480256 :RTO003: 3 135.808251 0.000000 59854.014398 59989.822649 :RTO004: 4 23.399021 0.000000 439.210857 462.609878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529905 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175836 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379588 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000568 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000144 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0000568 for atom 2 spin 1) 0.0000327 :BIG check (qbig,qrms,qtot) 0.189D-04 0.265D-04 0.327D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15108 DISTAN 0.0000559 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000398 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 1.0104 Expected 0.5770 Next 0.4841 All 0.5167 :INFO : Bounds 0.335D+00 0.200D+00 0.207D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 1.010 PRED 0.577 NEXT 0.484 :INFO : DMIXM and Projections 0.200D+00 0.484D+00 :DIRP : |BROYD|= 0.420D-03 |PRATT|= 0.189D-03 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.383D-03 ANGLE= 19.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529654 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176105 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379549 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721560 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.283 0.000 0.000 175.283 partial forces :FOR003: 3.ATOM 1.707 0.000 0.000 1.707 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.283 partial forces :FCA003: 3.ATOM 0.000 0.000 1.707 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.283000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.707000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.72169 *10**21 V / m**2 V20 TOT/SRF= 0.62500 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36085 0.00000 0.00000 -0.36085 0.00000 0.00000 0.00000 -0.36085 0.00000 0.00000 -0.36085 0.00000 0.00000 0.00000 0.72169 0.00000 0.00000 0.72169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.80700 *10**21 V / m**2 V20 TOT/SRF= -2.43093 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40350 0.00000 0.00000 1.40350 0.00000 0.00000 0.00000 1.40350 0.00000 0.00000 1.40350 0.00000 0.00000 0.00000 -2.80700 0.00000 0.00000 -2.80700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84466 *10**21 V / m**2 V20 TOT/SRF= -1.59752 -0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92233 0.00000 0.00000 0.92233 0.00000 0.00000 0.00000 0.92233 0.00000 0.00000 0.92233 0.00000 0.00000 0.00000 -1.84466 0.00000 0.00000 -1.84466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68054 *10**21 V / m**2 V20 TOT/SRF= 1.45539 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84027 0.00000 0.00000 -0.84027 0.00000 0.00000 0.00000 -0.84027 0.00000 0.00000 -0.84027 0.00000 0.00000 0.00000 1.68054 0.00000 0.00000 1.68054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.486 0.000 0.000 779.486 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.182 0.000 0.000 -142.182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638555E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638555E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171077E-01 :DEN : DENSITY INTEGRALS = -11403.535947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45158 -0.76324 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836989 -3.4836989 -3.4789913 -3.4789913 -3.4732691 :EIG00006: -3.4722538 -2.0988363 -2.0987696 -2.0979170 -2.0978885 :EIG00011: -2.0977847 -2.0977847 -2.0977308 -2.0977308 -2.0965291 :EIG00016: -2.0965216 -2.0872642 -2.0826642 -1.3188138 -1.2844261 :EIG00021: -0.7669360 -0.7669360 -0.7627003 -0.7591944 -0.7591944 :EIG00026: -0.7488814 -0.4059521 -0.3169395 0.0156388 0.0182831 :EIG00031: 0.0182831 0.0391352 0.1086652 0.1086652 0.1356024 :EIG00036: 0.1762462 0.2073538 0.2073538 0.2524551 0.2774867 :EIG00041: 0.2774867 0.3558279 0.3926689 0.3950034 0.4222756 :EIG00046: 0.4222756 0.4388458 0.5192122 0.6255127 0.6255127 :EIG00051: 0.6770627 0.6781907 0.7128880 0.7232595 0.8581612 :EIG00056: 0.8863238 0.9141492 0.9264697 0.9314651 0.9534493 :EIG00061: 0.9534493 0.9553472 0.9752287 0.9752287 1.0668358 :EIG00066: 1.0668358 1.0899769 1.1743963 1.2648359 1.2648359 :EIG00071: 1.2708197 1.3248213 1.4001174 1.4472636 1.4522584 :EIG00076: 1.4522584 1.4640569 1.4640569 1.5429950 1.6150086 :EIG00081: 1.6231969 1.7366671 1.7366671 1.7552037 1.8074362 :EIG00086: 1.8136836 1.8136836 1.8222992 1.8752876 1.9959544 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200627 0.240813 2.00000000 :BAN00039: 39 0.215527 0.297527 2.00000000 :BAN00040: 40 0.234406 0.297527 2.00000000 :BAN00041: 41 0.267100 0.324436 2.00000000 :BAN00042: 42 0.298252 0.357507 2.00000000 :BAN00043: 43 0.304900 0.395001 2.00000000 :BAN00044: 44 0.304900 0.399510 2.00000000 :BAN00045: 45 0.357419 0.422454 1.93176959 :BAN00046: 46 0.358619 0.422454 1.90219895 :BAN00047: 47 0.379122 0.521309 0.08623289 :BAN00048: 48 0.379122 0.534106 0.07979858 :BAN00049: 49 0.464444 0.625513 0.00000000 :BAN00050: 50 0.464444 0.625513 0.00000000 :BAN00051: 51 0.662020 0.781336 0.00000000 :BAN00052: 52 0.678191 0.807566 0.00000000 :BAN00053: 53 0.712888 0.835200 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3054 1.2697 1.1710 2.4432 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.778194 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.766803 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812840 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616469 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161133944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531062672 = 26.2405001589 sum_i Sigma_oo(i)*n(i)/2= 82.3367745425 *n/2= 82.311132295 :EORB -0.68471725683 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378950668 Ry :2S 001: 2S -59.303541914 Ry :2PP001: 2P* -51.005725733 Ry :2P 001: 2P -50.088305317 Ry :3S 001: 3S -5.972120671 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.149 0.000 0.000 -604.149 :1S 002: 1S -860.201282862 Ry :2S 002: 2S -108.334371945 Ry :2PP002: 2P* -96.690830411 Ry :2P 002: 2P -94.003558449 Ry :3S 002: 3S -13.091697504 Ry :3PP002: 3P* -9.180668377 Ry :3P 002: 3P -8.811628816 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.868 0.000 0.000 143.868 :1S 003: 1S -1169.979362610 Ry :2S 003: 2S -157.590171151 Ry :2PP003: 2P* -143.328408464 Ry :2P 003: 2P -138.300400941 Ry :3S 003: 3S -23.588868824 Ry :3PP003: 3P* -18.410090476 Ry :3P 003: 3P -17.639322367 Ry :3DD003: 3D* -8.552495538 Ry :3D 003: 3D -8.417999698 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423739 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947505 0.000000 14883.124090 14889.071595 :RTO002: 2 38.929818 0.000000 34991.549418 35030.479236 :RTO003: 3 135.808247 0.000000 59854.014794 59989.823041 :RTO004: 4 23.399007 0.000000 439.210873 462.609881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529508 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379578 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529654 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176105 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379549 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000338 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000188 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000081 :DIS : CHARGE DISTANCE ( 0.0000338 for atom 1 spin 1) 0.0000167 :BIG check (qbig,qrms,qtot) 0.113D-04 0.141D-04 0.167D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15082 DISTAN 0.0000304 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000150 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 0.4684 Expected 0.4841 Next 0.6508 All 0.4156 :INFO : Bounds 0.400D+00 0.200D+00 0.154D+00 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 3.818 RED 0.468 PRED 0.484 NEXT 0.651 :INFO : DMIXM and Projections 0.154D+00 0.651D+00 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.689D-04 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.415D-03 |PRATT|= 0.119D-03 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176004 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.337 0.000 0.000 175.337 partial forces :FOR003: 3.ATOM 1.686 0.000 0.000 1.686 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.337 partial forces :FCA003: 3.ATOM 0.000 0.000 1.686 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.337000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.686000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.72201 *10**21 V / m**2 V20 TOT/SRF= 0.62528 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36100 0.00000 0.00000 -0.36100 0.00000 0.00000 0.00000 -0.36100 0.00000 0.00000 -0.36100 0.00000 0.00000 0.00000 0.72201 0.00000 0.00000 0.72201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.80251 *10**21 V / m**2 V20 TOT/SRF= -2.42705 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40126 0.00000 0.00000 1.40126 0.00000 0.00000 0.00000 1.40126 0.00000 0.00000 1.40126 0.00000 0.00000 0.00000 -2.80251 0.00000 0.00000 -2.80251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84211 *10**21 V / m**2 V20 TOT/SRF= -1.59531 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92105 0.00000 0.00000 0.92105 0.00000 0.00000 0.00000 0.92105 0.00000 0.00000 0.92105 0.00000 0.00000 0.00000 -1.84211 0.00000 0.00000 -1.84211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68040 *10**21 V / m**2 V20 TOT/SRF= 1.45527 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84020 0.00000 0.00000 -0.84020 0.00000 0.00000 0.00000 -0.84020 0.00000 0.00000 -0.84020 0.00000 0.00000 0.00000 1.68040 0.00000 0.00000 1.68040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.701 0.000 0.000 779.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.197 0.000 0.000 -142.197 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435052E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638462E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :DEN : DENSITY INTEGRALS = -11403.535301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45158 -0.76325 v5,v5c,v5x -0.36604 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837047 -3.4837047 -3.4789971 -3.4789971 -3.4732702 :EIG00006: -3.4722550 -2.0988377 -2.0987710 -2.0979184 -2.0978899 :EIG00011: -2.0977876 -2.0977876 -2.0977337 -2.0977337 -2.0965326 :EIG00016: -2.0965250 -2.0872640 -2.0826640 -1.3188138 -1.2844261 :EIG00021: -0.7669351 -0.7669351 -0.7627014 -0.7591934 -0.7591934 :EIG00026: -0.7488825 -0.4059550 -0.3169424 0.0156388 0.0182830 :EIG00031: 0.0182830 0.0391355 0.1086650 0.1086650 0.1356004 :EIG00036: 0.1762426 0.2073516 0.2073516 0.2524510 0.2774844 :EIG00041: 0.2774844 0.3558268 0.3926675 0.3949978 0.4222730 :EIG00046: 0.4222730 0.4388407 0.5192101 0.6255104 0.6255104 :EIG00051: 0.6770627 0.6781898 0.7128880 0.7232566 0.8581607 :EIG00056: 0.8863243 0.9141479 0.9264702 0.9314648 0.9534481 :EIG00061: 0.9534481 0.9553461 0.9752280 0.9752280 1.0668350 :EIG00066: 1.0668350 1.0899773 1.1743948 1.2648345 1.2648345 :EIG00071: 1.2708171 1.3248206 1.4001151 1.4472622 1.4522570 :EIG00076: 1.4522570 1.4640559 1.4640559 1.5429944 1.6150079 :EIG00081: 1.6231961 1.7366663 1.7366663 1.7552026 1.8074361 :EIG00086: 1.8136822 1.8136822 1.8222989 1.8752882 1.9959532 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200624 0.240811 2.00000000 :BAN00039: 39 0.215524 0.297525 2.00000000 :BAN00040: 40 0.234403 0.297525 2.00000000 :BAN00041: 41 0.267097 0.324433 2.00000000 :BAN00042: 42 0.298249 0.357506 2.00000000 :BAN00043: 43 0.304897 0.394996 2.00000000 :BAN00044: 44 0.304897 0.399509 2.00000000 :BAN00045: 45 0.357416 0.422451 1.93176859 :BAN00046: 46 0.358617 0.422451 1.90219804 :BAN00047: 47 0.379119 0.521306 0.08623314 :BAN00048: 48 0.379119 0.534103 0.07980023 :BAN00049: 49 0.464441 0.625510 0.00000000 :BAN00050: 50 0.464441 0.625510 0.00000000 :BAN00051: 51 0.662020 0.781336 0.00000000 :BAN00052: 52 0.678190 0.807566 0.00000000 :BAN00053: 53 0.712888 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3054 1.2697 1.1711 2.4432 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.779607 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.766962 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812795 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616450 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161305910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531062672 = 26.2405001589 sum_i Sigma_oo(i)*n(i)/2= 82.3367745425 *n/2= 82.311132295 :EORB -0.68471725683 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378970672 Ry :2S 001: 2S -59.303554240 Ry :2PP001: 2P* -51.005739087 Ry :2P 001: 2P -50.088318580 Ry :3S 001: 3S -5.972125102 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.353 0.000 0.000 -604.353 :1S 002: 1S -860.201280983 Ry :2S 002: 2S -108.334369796 Ry :2PP002: 2P* -96.690828172 Ry :2P 002: 2P -94.003556221 Ry :3S 002: 3S -13.091699775 Ry :3PP002: 3P* -9.180670692 Ry :3P 002: 3P -8.811631231 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.891 0.000 0.000 143.891 :1S 003: 1S -1169.979368021 Ry :2S 003: 2S -157.590175261 Ry :2PP003: 2P* -143.328412791 Ry :2P 003: 2P -138.300405230 Ry :3S 003: 3S -23.588870772 Ry :3PP003: 3P* -18.410092443 Ry :3P 003: 3P -17.639324280 Ry :3DD003: 3D* -8.552497520 Ry :3D 003: 3D -8.418001661 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733427225 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947497 0.000000 14883.124104 14889.071601 :RTO002: 2 38.929888 0.000000 34991.548510 35030.478398 :RTO003: 3 135.808249 0.000000 59854.015042 59989.823292 :RTO004: 4 23.399010 0.000000 439.210888 462.609898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176145 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379563 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176004 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000157 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000274 for atom 1 spin 1) 0.0000127 :BIG check (qbig,qrms,qtot) 0.913D-05 0.113D-04 0.127D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15064 DISTAN 0.0000160 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000085 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 0.5462 Expected 0.6508 Next 0.3535 All 0.5539 :INFO : Bounds 0.277D+00 0.200D+00 0.283D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.456 RED 0.546 PRED 0.651 NEXT 0.354 :INFO : DMIXM and Projections 0.200D+00 0.354D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.428D-04 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.830D-04 ANGLE= 13.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176052 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379578 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.348 0.000 0.000 175.348 partial forces :FOR003: 3.ATOM 1.694 0.000 0.000 1.694 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.348 partial forces :FCA003: 3.ATOM 0.000 0.000 1.694 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.348000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.694000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72332 *10**21 V / m**2 V20 TOT/SRF= 0.62641 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36166 0.00000 0.00000 -0.36166 0.00000 0.00000 0.00000 -0.36166 0.00000 0.00000 -0.36166 0.00000 0.00000 0.00000 0.72332 0.00000 0.00000 0.72332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79856 *10**21 V / m**2 V20 TOT/SRF= -2.42362 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39928 0.00000 0.00000 1.39928 0.00000 0.00000 0.00000 1.39928 0.00000 0.00000 1.39928 0.00000 0.00000 0.00000 -2.79856 0.00000 0.00000 -2.79856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84005 *10**21 V / m**2 V20 TOT/SRF= -1.59353 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92003 0.00000 0.00000 0.92003 0.00000 0.00000 0.00000 0.92003 0.00000 0.00000 0.92003 0.00000 0.00000 0.00000 -1.84005 0.00000 0.00000 -1.84005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68024 *10**21 V / m**2 V20 TOT/SRF= 1.45513 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 1.68024 0.00000 0.00000 1.68024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.813 0.000 0.000 779.813 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.127 0.000 0.000 -142.127 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037706E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037706E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435669E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638379E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :DEN : DENSITY INTEGRALS = -11403.535468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837064 -3.4837064 -3.4789988 -3.4789988 -3.4732684 :EIG00006: -3.4722532 -2.0988316 -2.0987650 -2.0979122 -2.0978837 :EIG00011: -2.0977822 -2.0977822 -2.0977284 -2.0977284 -2.0965276 :EIG00016: -2.0965200 -2.0872666 -2.0826666 -1.3188195 -1.2844320 :EIG00021: -0.7669373 -0.7669373 -0.7627044 -0.7591957 -0.7591957 :EIG00026: -0.7488855 -0.4059513 -0.3169389 0.0156342 0.0182773 :EIG00031: 0.0182773 0.0391303 0.1086592 0.1086592 0.1356026 :EIG00036: 0.1762430 0.2073531 0.2073531 0.2524508 0.2774869 :EIG00041: 0.2774869 0.3558276 0.3926682 0.3949962 0.4222739 :EIG00046: 0.4222739 0.4388392 0.5192105 0.6255121 0.6255121 :EIG00051: 0.6770622 0.6781908 0.7128871 0.7232579 0.8581600 :EIG00056: 0.8863221 0.9141469 0.9264685 0.9314652 0.9534482 :EIG00061: 0.9534482 0.9553445 0.9752269 0.9752269 1.0668345 :EIG00066: 1.0668345 1.0899770 1.1743938 1.2648342 1.2648342 :EIG00071: 1.2708177 1.3248207 1.4001159 1.4472639 1.4522573 :EIG00076: 1.4522573 1.4640552 1.4640552 1.5429981 1.6150069 :EIG00081: 1.6231954 1.7366661 1.7366661 1.7552000 1.8074365 :EIG00086: 1.8136826 1.8136826 1.8222973 1.8752901 1.9959538 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200625 0.240813 2.00000000 :BAN00039: 39 0.215526 0.297527 2.00000000 :BAN00040: 40 0.234404 0.297527 2.00000000 :BAN00041: 41 0.267099 0.324432 2.00000000 :BAN00042: 42 0.298250 0.357507 2.00000000 :BAN00043: 43 0.304898 0.394994 2.00000000 :BAN00044: 44 0.304898 0.399510 2.00000000 :BAN00045: 45 0.357417 0.422452 1.93176748 :BAN00046: 46 0.358617 0.422452 1.90219647 :BAN00047: 47 0.379120 0.521307 0.08623448 :BAN00048: 48 0.379120 0.534103 0.07980157 :BAN00049: 49 0.464441 0.625512 0.00000000 :BAN00050: 50 0.464441 0.625512 0.00000000 :BAN00051: 51 0.662019 0.781336 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712887 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50311 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3054 1.2698 1.1711 2.4432 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2146 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.780818 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818411 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5998 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.766940 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812718 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616388 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -100.161288041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6531062672 = 26.2405001589 sum_i Sigma_oo(i)*n(i)/2= 82.3367745425 *n/2= 82.311132295 :EORB -0.68471725683 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378960215 Ry :2S 001: 2S -59.303549311 Ry :2PP001: 2P* -51.005733438 Ry :2P 001: 2P -50.088312997 Ry :3S 001: 3S -5.972125718 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.499 0.000 0.000 -604.499 :1S 002: 1S -860.201278070 Ry :2S 002: 2S -108.334365372 Ry :2PP002: 2P* -96.690823982 Ry :2P 002: 2P -94.003551998 Ry :3S 002: 3S -13.091694131 Ry :3PP002: 3P* -9.180665070 Ry :3P 002: 3P -8.811625611 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.839 0.000 0.000 143.839 :1S 003: 1S -1169.979368929 Ry :2S 003: 2S -157.590176454 Ry :2PP003: 2P* -143.328413900 Ry :2P 003: 2P -138.300406353 Ry :3S 003: 3S -23.588873181 Ry :3PP003: 3P* -18.410094830 Ry :3P 003: 3P -17.639326689 Ry :3DD003: 3D* -8.552499843 Ry :3D 003: 3D -8.418003992 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436974 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947505 0.000000 14883.123824 14889.071329 :RTO002: 2 38.929787 0.000000 34991.547967 35030.477754 :RTO003: 3 135.808265 0.000000 59854.015113 59989.823378 :RTO004: 4 23.399022 0.000000 439.210899 462.609921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176021 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176052 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379578 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000162 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0000162 for atom 1 spin 1) 0.0000059 :BIG check (qbig,qrms,qtot) 0.540D-05 0.599D-05 0.591D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0000042 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000046 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 0.4264 Expected 0.3535 Next 0.3481 All 0.4868 :INFO : Bounds 0.400D+00 0.200D+00 0.287D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.352 RED 0.426 PRED 0.354 NEXT 0.348 :INFO : DMIXM and Projections 0.200D+00 0.348D+00 :DIRP : |BROYD|= 0.351D-04 |PRATT|= 0.109D-04 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.586D-04 |PRATT|= 0.401D-04 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.314 0.000 0.000 175.314 partial forces :FOR003: 3.ATOM 1.712 0.000 0.000 1.712 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.314 partial forces :FCA003: 3.ATOM 0.000 0.000 1.712 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.314000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.712000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72361 *10**21 V / m**2 V20 TOT/SRF= 0.62666 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36181 0.00000 0.00000 -0.36181 0.00000 0.00000 0.00000 -0.36181 0.00000 0.00000 -0.36181 0.00000 0.00000 0.00000 0.72361 0.00000 0.00000 0.72361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79781 *10**21 V / m**2 V20 TOT/SRF= -2.42298 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39891 0.00000 0.00000 1.39891 0.00000 0.00000 0.00000 1.39891 0.00000 0.00000 1.39891 0.00000 0.00000 0.00000 -2.79781 0.00000 0.00000 -2.79781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83972 *10**21 V / m**2 V20 TOT/SRF= -1.59325 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91986 0.00000 0.00000 0.91986 0.00000 0.00000 0.00000 0.91986 0.00000 0.00000 0.91986 0.00000 0.00000 0.00000 -1.83972 0.00000 0.00000 -1.83972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.843 0.000 0.000 779.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.153 0.000 0.000 -142.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435801E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435801E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638364E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :DEN : DENSITY INTEGRALS = -11403.535565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837040 -3.4837040 -3.4789964 -3.4789964 -3.4732656 :EIG00006: -3.4722503 -2.0988330 -2.0987663 -2.0979136 -2.0978851 :EIG00011: -2.0977836 -2.0977836 -2.0977298 -2.0977298 -2.0965290 :EIG00016: -2.0965215 -2.0872667 -2.0826667 -1.3188189 -1.2844313 :EIG00021: -0.7669374 -0.7669374 -0.7627046 -0.7591958 -0.7591958 :EIG00026: -0.7488857 -0.4059516 -0.3169392 0.0156348 0.0182778 :EIG00031: 0.0182778 0.0391309 0.1086598 0.1086598 0.1356029 :EIG00036: 0.1762436 0.2073539 0.2073539 0.2524524 0.2774873 :EIG00041: 0.2774873 0.3558293 0.3926696 0.3949981 0.4222751 :EIG00046: 0.4222751 0.4388412 0.5192107 0.6255127 0.6255127 :EIG00051: 0.6770624 0.6781907 0.7128867 0.7232586 0.8581600 :EIG00056: 0.8863219 0.9141468 0.9264683 0.9314655 0.9534481 :EIG00061: 0.9534481 0.9553446 0.9752266 0.9752266 1.0668345 :EIG00066: 1.0668345 1.0899770 1.1743938 1.2648341 1.2648341 :EIG00071: 1.2708175 1.3248209 1.4001160 1.4472635 1.4522574 :EIG00076: 1.4522574 1.4640552 1.4640552 1.5429985 1.6150067 :EIG00081: 1.6231955 1.7366660 1.7366660 1.7552002 1.8074365 :EIG00086: 1.8136825 1.8136825 1.8222971 1.8752904 1.9959541 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240813 2.00000000 :BAN00039: 39 0.215527 0.297527 2.00000000 :BAN00040: 40 0.234405 0.297527 2.00000000 :BAN00041: 41 0.267100 0.324434 2.00000000 :BAN00042: 42 0.298251 0.357508 2.00000000 :BAN00043: 43 0.304899 0.394996 2.00000000 :BAN00044: 44 0.304899 0.399511 2.00000000 :BAN00045: 45 0.357419 0.422453 1.93176600 :BAN00046: 46 0.358619 0.422453 1.90219580 :BAN00047: 47 0.379122 0.521307 0.08623514 :BAN00048: 48 0.379122 0.534104 0.07980305 :BAN00049: 49 0.464443 0.625513 0.00000000 :BAN00050: 50 0.464443 0.625513 0.00000000 :BAN00051: 51 0.662019 0.781337 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712887 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1906 0.0269 2.1228 4.3116 0.0000 1.3058 1.2652 1.1715 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1164 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.589095 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611110.0155 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.742787 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538042 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808983 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1706 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617042 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161251083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378953847 Ry :2S 001: 2S -59.303544019 Ry :2PP001: 2P* -51.005727981 Ry :2P 001: 2P -50.088307556 Ry :3S 001: 3S -5.972123082 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.530 0.000 0.000 -604.530 :1S 002: 1S -860.201281172 Ry :2S 002: 2S -108.334367969 Ry :2PP002: 2P* -96.690826671 Ry :2P 002: 2P -94.003554675 Ry :3S 002: 3S -13.091695616 Ry :3PP002: 3P* -9.180666545 Ry :3P 002: 3P -8.811627066 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.858 0.000 0.000 143.858 :1S 003: 1S -1169.979368187 Ry :2S 003: 2S -157.590175866 Ry :2PP003: 2P* -143.328413278 Ry :2P 003: 2P -138.300405737 Ry :3S 003: 3S -23.588872997 Ry :3PP003: 3P* -18.410094640 Ry :3P 003: 3P -17.639326509 Ry :3DD003: 3D* -8.552499642 Ry :3D 003: 3D -8.418003794 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733435741 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947649 0.000000 14883.123742 14889.071391 :RTO002: 2 38.931575 0.000000 34991.547931 35030.479506 :RTO003: 3 135.807637 0.000000 59854.015112 59989.822748 :RTO004: 4 23.398977 0.000000 439.210899 462.609877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171646 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000628 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000249 :DIS : CHARGE DISTANCE ( 0.0009766 for atom 1 spin 1) 0.0003719 :BIG check (qbig,qrms,qtot) 0.326D-03 0.377D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001878 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004405 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 74.6945 Expected 0.3481 Next 0.0081 All 92.9697 :INFO : Bounds 0.100D+00 0.200D+00 0.124D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.351 RED 74.695 PRED 0.348 NEXT 0.008 :INFO : DMIXM and Projections 0.100D+00 0.809D-02 :DIRP : |BROYD|= 0.693D-04 |PRATT|= 0.243D-03 ANGLE= 81.4 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.186D-02 ANGLE= 63.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176039 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379576 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.313 0.000 0.000 175.313 partial forces :FOR003: 3.ATOM 1.705 0.000 0.000 1.705 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.313 partial forces :FCA003: 3.ATOM 0.000 0.000 1.705 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.705000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72234 *10**21 V / m**2 V20 TOT/SRF= 0.62556 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36117 0.00000 0.00000 -0.36117 0.00000 0.00000 0.00000 -0.36117 0.00000 0.00000 -0.36117 0.00000 0.00000 0.00000 0.72234 0.00000 0.00000 0.72234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79915 *10**21 V / m**2 V20 TOT/SRF= -2.42413 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39957 0.00000 0.00000 1.39957 0.00000 0.00000 0.00000 1.39957 0.00000 0.00000 1.39957 0.00000 0.00000 0.00000 -2.79915 0.00000 0.00000 -2.79915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.84053 *10**21 V / m**2 V20 TOT/SRF= -1.59395 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.92027 0.00000 0.00000 0.92027 0.00000 0.00000 0.00000 0.92027 0.00000 0.00000 0.92027 0.00000 0.00000 0.00000 -1.84053 0.00000 0.00000 -1.84053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68026 *10**21 V / m**2 V20 TOT/SRF= 1.45515 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 1.68026 0.00000 0.00000 1.68026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.784 0.000 0.000 779.784 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.161 0.000 0.000 -142.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037885E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638387E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :DEN : DENSITY INTEGRALS = -11403.535613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76325 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837028 -3.4837028 -3.4789952 -3.4789952 -3.4732621 :EIG00006: -3.4722469 -2.0988343 -2.0987676 -2.0979149 -2.0978864 :EIG00011: -2.0977847 -2.0977847 -2.0977308 -2.0977308 -2.0965299 :EIG00016: -2.0965224 -2.0872662 -2.0826661 -1.3188181 -1.2844305 :EIG00021: -0.7669371 -0.7669371 -0.7627038 -0.7591954 -0.7591954 :EIG00026: -0.7488849 -0.4059521 -0.3169398 0.0156354 0.0182787 :EIG00031: 0.0182787 0.0391315 0.1086607 0.1086607 0.1356031 :EIG00036: 0.1762438 0.2073551 0.2073551 0.2524528 0.2774878 :EIG00041: 0.2774878 0.3558315 0.3926713 0.3949989 0.4222767 :EIG00046: 0.4222767 0.4388420 0.5192107 0.6255134 0.6255134 :EIG00051: 0.6770630 0.6781906 0.7128872 0.7232587 0.8581603 :EIG00056: 0.8863223 0.9141470 0.9264686 0.9314660 0.9534482 :EIG00061: 0.9534482 0.9553451 0.9752271 0.9752271 1.0668346 :EIG00066: 1.0668346 1.0899775 1.1743941 1.2648342 1.2648342 :EIG00071: 1.2708176 1.3248209 1.4001162 1.4472635 1.4522579 :EIG00076: 1.4522579 1.4640555 1.4640555 1.5429981 1.6150071 :EIG00081: 1.6231957 1.7366663 1.7366663 1.7552008 1.8074364 :EIG00086: 1.8136825 1.8136825 1.8222978 1.8752904 1.9959540 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240813 2.00000000 :BAN00039: 39 0.215527 0.297528 2.00000000 :BAN00040: 40 0.234405 0.297528 2.00000000 :BAN00041: 41 0.267100 0.324435 2.00000000 :BAN00042: 42 0.298253 0.357511 2.00000000 :BAN00043: 43 0.304900 0.394997 2.00000000 :BAN00044: 44 0.304900 0.399513 2.00000000 :BAN00045: 45 0.357421 0.422455 1.93176416 :BAN00046: 46 0.358621 0.422455 1.90219473 :BAN00047: 47 0.379124 0.521308 0.08623570 :BAN00048: 48 0.379124 0.534104 0.07980542 :BAN00049: 49 0.464444 0.625513 0.00000000 :BAN00050: 50 0.464444 0.625513 0.00000000 :BAN00051: 51 0.662019 0.781337 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712887 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1906 0.0269 2.1228 4.3116 0.0000 1.3058 1.2652 1.1715 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1164 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.589789 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611110.0155 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.742832 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538042 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809025 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617051 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161210162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378954901 Ry :2S 001: 2S -59.303543296 Ry :2PP001: 2P* -51.005727480 Ry :2P 001: 2P -50.088307034 Ry :3S 001: 3S -5.972121019 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.466 0.000 0.000 -604.466 :1S 002: 1S -860.201280914 Ry :2S 002: 2S -108.334368391 Ry :2PP002: 2P* -96.690826984 Ry :2P 002: 2P -94.003555003 Ry :3S 002: 3S -13.091696761 Ry :3PP002: 3P* -9.180667680 Ry :3P 002: 3P -8.811628205 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.863 0.000 0.000 143.863 :1S 003: 1S -1169.979368339 Ry :2S 003: 2S -157.590175919 Ry :2PP003: 2P* -143.328413363 Ry :2P 003: 2P -138.300405817 Ry :3S 003: 3S -23.588872580 Ry :3PP003: 3P* -18.410094232 Ry :3P 003: 3P -17.639326091 Ry :3DD003: 3D* -8.552499258 Ry :3D 003: 3D -8.418003407 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733433933 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947642 0.000000 14883.123838 14889.071481 :RTO002: 2 38.931603 0.000000 34991.548160 35030.479763 :RTO003: 3 135.807639 0.000000 59854.015079 59989.822718 :RTO004: 4 23.398976 0.000000 439.210895 462.609871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845812 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378797 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176039 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379576 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000620 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000249 :DIS : CHARGE DISTANCE ( 0.0009607 for atom 1 spin 1) 0.0003660 :BIG check (qbig,qrms,qtot) 0.320D-03 0.371D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15054 DISTAN 0.0001863 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004362 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.9913 Expected 0.0081 Next 0.0038 All 0.9903 :INFO : Bounds 0.101D+00 0.200D+00 0.264D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.403 RED 0.991 PRED 0.008 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.379D-02 :DIRP : |BROYD|= 0.675D-04 |PRATT|= 0.248D-03 ANGLE= 109.9 DEGREES :DIRB : |BROYD|= 0.294D-03 |PRATT|= 0.186D-02 ANGLE= 135.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379576 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.318 0.000 0.000 175.318 partial forces :FOR003: 3.ATOM 1.702 0.000 0.000 1.702 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.318 partial forces :FCA003: 3.ATOM 0.000 0.000 1.702 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.318000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.702000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72482 *10**21 V / m**2 V20 TOT/SRF= 0.62771 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36241 0.00000 0.00000 -0.36241 0.00000 0.00000 0.00000 -0.36241 0.00000 0.00000 -0.36241 0.00000 0.00000 0.00000 0.72482 0.00000 0.00000 0.72482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79846 *10**21 V / m**2 V20 TOT/SRF= -2.42354 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39923 0.00000 0.00000 1.39923 0.00000 0.00000 0.00000 1.39923 0.00000 0.00000 1.39923 0.00000 0.00000 0.00000 -2.79846 0.00000 0.00000 -2.79846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83993 *10**21 V / m**2 V20 TOT/SRF= -1.59343 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91997 0.00000 0.00000 0.91997 0.00000 0.00000 0.00000 0.91997 0.00000 0.00000 0.91997 0.00000 0.00000 0.00000 -1.83993 0.00000 0.00000 -1.83993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68020 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68020 0.00000 0.00000 1.68020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.827 0.000 0.000 779.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.155 0.000 0.000 -142.155 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435776E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435776E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638383E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638383E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :DEN : DENSITY INTEGRALS = -11403.535536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837046 -3.4837046 -3.4789971 -3.4789971 -3.4732721 :EIG00006: -3.4722568 -2.0988322 -2.0987655 -2.0979128 -2.0978843 :EIG00011: -2.0977826 -2.0977826 -2.0977287 -2.0977287 -2.0965279 :EIG00016: -2.0965204 -2.0872668 -2.0826668 -1.3188184 -1.2844309 :EIG00021: -0.7669376 -0.7669376 -0.7627045 -0.7591960 -0.7591960 :EIG00026: -0.7488856 -0.4059511 -0.3169386 0.0156351 0.0182783 :EIG00031: 0.0182783 0.0391312 0.1086603 0.1086603 0.1356025 :EIG00036: 0.1762441 0.2073521 0.2073521 0.2524524 0.2774864 :EIG00041: 0.2774864 0.3558253 0.3926667 0.3949984 0.4222729 :EIG00046: 0.4222729 0.4388412 0.5192109 0.6255115 0.6255115 :EIG00051: 0.6770614 0.6781908 0.7128862 0.7232587 0.8581599 :EIG00056: 0.8863219 0.9141471 0.9264682 0.9314645 0.9534483 :EIG00061: 0.9534483 0.9553448 0.9752266 0.9752266 1.0668346 :EIG00066: 1.0668346 1.0899761 1.1743941 1.2648344 1.2648344 :EIG00071: 1.2708178 1.3248210 1.4001159 1.4472634 1.4522569 :EIG00076: 1.4522569 1.4640554 1.4640554 1.5429981 1.6150065 :EIG00081: 1.6231955 1.7366658 1.7366658 1.7552004 1.8074366 :EIG00086: 1.8136828 1.8136828 1.8222967 1.8752894 1.9959542 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240813 2.00000000 :BAN00039: 39 0.215525 0.297527 2.00000000 :BAN00040: 40 0.234404 0.297527 2.00000000 :BAN00041: 41 0.267099 0.324433 2.00000000 :BAN00042: 42 0.298249 0.357504 2.00000000 :BAN00043: 43 0.304898 0.394996 2.00000000 :BAN00044: 44 0.304898 0.399508 2.00000000 :BAN00045: 45 0.357416 0.422451 1.93176983 :BAN00046: 46 0.358616 0.422451 1.90219831 :BAN00047: 47 0.379118 0.521307 0.08623368 :BAN00048: 48 0.379118 0.534104 0.07979818 :BAN00049: 49 0.464441 0.625511 0.00000000 :BAN00050: 50 0.464441 0.625511 0.00000000 :BAN00051: 51 0.662018 0.781336 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712886 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50299 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055047 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1906 0.0269 2.1228 4.3116 0.0000 1.3058 1.2652 1.1715 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1164 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.587237 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611110.0155 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5993 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.742655 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538041 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808965 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617054 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161285022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378955028 Ry :2S 001: 2S -59.303546565 Ry :2PP001: 2P* -51.005730368 Ry :2P 001: 2P -50.088309956 Ry :3S 001: 3S -5.972125757 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.515 0.000 0.000 -604.515 :1S 002: 1S -860.201282013 Ry :2S 002: 2S -108.334368526 Ry :2PP002: 2P* -96.690827309 Ry :2P 002: 2P -94.003555302 Ry :3S 002: 3S -13.091694671 Ry :3PP002: 3P* -9.180665597 Ry :3P 002: 3P -8.811626093 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.860 0.000 0.000 143.860 :1S 003: 1S -1169.979366550 Ry :2S 003: 2S -157.590174576 Ry :2PP003: 2P* -143.328411923 Ry :2P 003: 2P -138.300404393 Ry :3S 003: 3S -23.588872451 Ry :3PP003: 3P* -18.410094086 Ry :3P 003: 3P -17.639325972 Ry :3DD003: 3D* -8.552499072 Ry :3D 003: 3D -8.418003231 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733434772 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947657 0.000000 14883.123743 14889.071399 :RTO002: 2 38.931543 0.000000 34991.548017 35030.479560 :RTO003: 3 135.807628 0.000000 59854.015071 59989.822699 :RTO004: 4 23.398976 0.000000 439.210897 462.609873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845462 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378783 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966370 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379576 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000629 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000254 :DIS : CHARGE DISTANCE ( 0.0009956 for atom 1 spin 1) 0.0003792 :BIG check (qbig,qrms,qtot) 0.332D-03 0.385D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001900 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004476 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 1.0227 Expected 0.0038 Next 0.0054 All 1.0258 :INFO : Bounds 0.984D-01 0.200D+00 0.187D+02 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 3.411 RED 1.023 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.984D-01 0.535D-02 :DIRP : |BROYD|= 0.406D-04 |PRATT|= 0.247D-03 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.186D-02 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529638 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176037 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728043 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.312 0.000 0.000 175.312 partial forces :FOR003: 3.ATOM 1.705 0.000 0.000 1.705 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.312 partial forces :FCA003: 3.ATOM 0.000 0.000 1.705 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.312000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.705000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72311 *10**21 V / m**2 V20 TOT/SRF= 0.62623 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36155 0.00000 0.00000 -0.36155 0.00000 0.00000 0.00000 -0.36155 0.00000 0.00000 -0.36155 0.00000 0.00000 0.00000 0.72311 0.00000 0.00000 0.72311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79829 *10**21 V / m**2 V20 TOT/SRF= -2.42339 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39914 0.00000 0.00000 1.39914 0.00000 0.00000 0.00000 1.39914 0.00000 0.00000 1.39914 0.00000 0.00000 0.00000 -2.79829 0.00000 0.00000 -2.79829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83993 *10**21 V / m**2 V20 TOT/SRF= -1.59343 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91997 0.00000 0.00000 0.91997 0.00000 0.00000 0.00000 0.91997 0.00000 0.00000 0.91997 0.00000 0.00000 0.00000 -1.83993 0.00000 0.00000 -1.83993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68023 *10**21 V / m**2 V20 TOT/SRF= 1.45512 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68023 0.00000 0.00000 1.68023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.827 0.000 0.000 779.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.126 0.000 0.000 -142.126 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435678E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435678E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638371E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638371E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :DEN : DENSITY INTEGRALS = -11403.535616 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837044 -3.4837044 -3.4789968 -3.4789968 -3.4732635 :EIG00006: -3.4722483 -2.0988325 -2.0987658 -2.0979131 -2.0978846 :EIG00011: -2.0977832 -2.0977832 -2.0977293 -2.0977293 -2.0965286 :EIG00016: -2.0965211 -2.0872667 -2.0826667 -1.3188196 -1.2844321 :EIG00021: -0.7669375 -0.7669375 -0.7627045 -0.7591958 -0.7591958 :EIG00026: -0.7488857 -0.4059514 -0.3169390 0.0156341 0.0182772 :EIG00031: 0.0182772 0.0391302 0.1086591 0.1086591 0.1356031 :EIG00036: 0.1762432 0.2073547 0.2073547 0.2524519 0.2774879 :EIG00041: 0.2774879 0.3558306 0.3926706 0.3949974 0.4222759 :EIG00046: 0.4222759 0.4388406 0.5192106 0.6255134 0.6255134 :EIG00051: 0.6770629 0.6781908 0.7128873 0.7232585 0.8581601 :EIG00056: 0.8863220 0.9141468 0.9264685 0.9314658 0.9534481 :EIG00061: 0.9534481 0.9553445 0.9752269 0.9752269 1.0668345 :EIG00066: 1.0668345 1.0899775 1.1743937 1.2648341 1.2648341 :EIG00071: 1.2708176 1.3248208 1.4001164 1.4472641 1.4522577 :EIG00076: 1.4522577 1.4640552 1.4640552 1.5429985 1.6150070 :EIG00081: 1.6231955 1.7366663 1.7366663 1.7552001 1.8074365 :EIG00086: 1.8136826 1.8136826 1.8222975 1.8752908 1.9959539 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240813 2.00000000 :BAN00039: 39 0.215527 0.297527 2.00000000 :BAN00040: 40 0.234405 0.297527 2.00000000 :BAN00041: 41 0.267100 0.324434 2.00000000 :BAN00042: 42 0.298252 0.357510 2.00000000 :BAN00043: 43 0.304899 0.394995 2.00000000 :BAN00044: 44 0.304899 0.399512 2.00000000 :BAN00045: 45 0.357420 0.422454 1.93176492 :BAN00046: 46 0.358620 0.422454 1.90219493 :BAN00047: 47 0.379123 0.521308 0.08623545 :BAN00048: 48 0.379123 0.534104 0.07980470 :BAN00049: 49 0.464443 0.625513 0.00000000 :BAN00050: 50 0.464443 0.625513 0.00000000 :BAN00051: 51 0.662019 0.781337 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712887 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1906 0.0269 2.1228 4.3116 0.0000 1.3058 1.2652 1.1715 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1164 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.589849 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611110.0155 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.742837 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538042 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808997 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617033 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161239149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378951359 Ry :2S 001: 2S -59.303542678 Ry :2PP001: 2P* -51.005726493 Ry :2P 001: 2P -50.088306080 Ry :3S 001: 3S -5.972122647 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.511 0.000 0.000 -604.511 :1S 002: 1S -860.201279659 Ry :2S 002: 2S -108.334366714 Ry :2PP002: 2P* -96.690825364 Ry :2P 002: 2P -94.003553375 Ry :3S 002: 3S -13.091695124 Ry :3PP002: 3P* -9.180666059 Ry :3P 002: 3P -8.811626594 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.837 0.000 0.000 143.837 :1S 003: 1S -1169.979368944 Ry :2S 003: 2S -157.590176501 Ry :2PP003: 2P* -143.328413939 Ry :2P 003: 2P -138.300406393 Ry :3S 003: 3S -23.588873326 Ry :3PP003: 3P* -18.410094973 Ry :3P 003: 3P -17.639326834 Ry :3DD003: 3D* -8.552499982 Ry :3D 003: 3D -8.418004132 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436931 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947648 0.000000 14883.123733 14889.071381 :RTO002: 2 38.931582 0.000000 34991.547953 35030.479534 :RTO003: 3 135.807640 0.000000 59854.015118 59989.822758 :RTO004: 4 23.398980 0.000000 439.210899 462.609879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171654 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378792 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529638 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176037 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004209 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000626 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0009757 for atom 1 spin 1) 0.0003707 :BIG check (qbig,qrms,qtot) 0.325D-03 0.376D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15052 DISTAN 0.0001861 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004382 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.9793 Expected 0.0054 Next 0.0031 All 0.9790 :INFO : Bounds 0.101D+00 0.200D+00 0.326D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.413 RED 0.979 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.307D-02 :DIRP : |BROYD|= 0.521D-04 |PRATT|= 0.247D-03 ANGLE= 128.0 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.186D-02 ANGLE= 145.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896066 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176069 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.316 0.000 0.000 175.316 partial forces :FOR003: 3.ATOM 1.711 0.000 0.000 1.711 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.316 partial forces :FCA003: 3.ATOM 0.000 0.000 1.711 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.316000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.711000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72475 *10**21 V / m**2 V20 TOT/SRF= 0.62765 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36237 0.00000 0.00000 -0.36237 0.00000 0.00000 0.00000 -0.36237 0.00000 0.00000 -0.36237 0.00000 0.00000 0.00000 0.72475 0.00000 0.00000 0.72475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79791 *10**21 V / m**2 V20 TOT/SRF= -2.42306 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39895 0.00000 0.00000 1.39895 0.00000 0.00000 0.00000 1.39895 0.00000 0.00000 1.39895 0.00000 0.00000 0.00000 -2.79791 0.00000 0.00000 -2.79791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83969 *10**21 V / m**2 V20 TOT/SRF= -1.59322 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 0.00000 0.00000 0.00000 0.91984 0.00000 0.00000 0.91984 0.00000 0.00000 0.00000 -1.83969 0.00000 0.00000 -1.83969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68018 *10**21 V / m**2 V20 TOT/SRF= 1.45508 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68018 0.00000 0.00000 1.68018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.850 0.000 0.000 779.850 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.154 0.000 0.000 -142.154 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435862E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638369E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :DEN : DENSITY INTEGRALS = -11403.535522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837049 -3.4837049 -3.4789973 -3.4789973 -3.4732713 :EIG00006: -3.4722561 -2.0988323 -2.0987656 -2.0979129 -2.0978844 :EIG00011: -2.0977828 -2.0977828 -2.0977290 -2.0977290 -2.0965282 :EIG00016: -2.0965207 -2.0872667 -2.0826667 -1.3188187 -1.2844311 :EIG00021: -0.7669375 -0.7669375 -0.7627045 -0.7591958 -0.7591958 :EIG00026: -0.7488856 -0.4059513 -0.3169388 0.0156350 0.0182781 :EIG00031: 0.0182781 0.0391310 0.1086600 0.1086600 0.1356024 :EIG00036: 0.1762438 0.2073522 0.2073522 0.2524522 0.2774864 :EIG00041: 0.2774864 0.3558257 0.3926669 0.3949981 0.4222730 :EIG00046: 0.4222730 0.4388409 0.5192108 0.6255115 0.6255115 :EIG00051: 0.6770615 0.6781907 0.7128862 0.7232586 0.8581600 :EIG00056: 0.8863219 0.9141470 0.9264683 0.9314645 0.9534482 :EIG00061: 0.9534482 0.9553447 0.9752265 0.9752265 1.0668345 :EIG00066: 1.0668345 1.0899762 1.1743940 1.2648342 1.2648342 :EIG00071: 1.2708176 1.3248210 1.4001158 1.4472633 1.4522569 :EIG00076: 1.4522569 1.4640553 1.4640553 1.5429982 1.6150063 :EIG00081: 1.6231954 1.7366658 1.7366658 1.7552003 1.8074366 :EIG00086: 1.8136826 1.8136826 1.8222967 1.8752896 1.9959542 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240813 2.00000000 :BAN00039: 39 0.215525 0.297527 2.00000000 :BAN00040: 40 0.234404 0.297527 2.00000000 :BAN00041: 41 0.267099 0.324433 2.00000000 :BAN00042: 42 0.298249 0.357505 2.00000000 :BAN00043: 43 0.304898 0.394996 2.00000000 :BAN00044: 44 0.304898 0.399508 2.00000000 :BAN00045: 45 0.357416 0.422451 1.93176930 :BAN00046: 46 0.358616 0.422451 1.90219796 :BAN00047: 47 0.379118 0.521307 0.08623390 :BAN00048: 48 0.379118 0.534104 0.07979885 :BAN00049: 49 0.464441 0.625511 0.00000000 :BAN00050: 50 0.464441 0.625511 0.00000000 :BAN00051: 51 0.662018 0.781336 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712886 0.835197 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50299 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1906 0.0269 2.1228 4.3116 0.0000 1.3058 1.2652 1.1715 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1164 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.587544 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611110.0155 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5993 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.742676 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538041 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808965 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617050 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161291569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378954846 Ry :2S 001: 2S -59.303546260 Ry :2PP001: 2P* -51.005730075 Ry :2P 001: 2P -50.088309662 Ry :3S 001: 3S -5.972125638 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.537 0.000 0.000 -604.537 :1S 002: 1S -860.201281458 Ry :2S 002: 2S -108.334368032 Ry :2PP002: 2P* -96.690826788 Ry :2P 002: 2P -94.003554784 Ry :3S 002: 3S -13.091694858 Ry :3PP002: 3P* -9.180665787 Ry :3P 002: 3P -8.811626297 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.859 0.000 0.000 143.859 :1S 003: 1S -1169.979367179 Ry :2S 003: 2S -157.590175052 Ry :2PP003: 2P* -143.328412426 Ry :2P 003: 2P -138.300404891 Ry :3S 003: 3S -23.588872641 Ry :3PP003: 3P* -18.410094278 Ry :3P 003: 3P -17.639326158 Ry :3DD003: 3D* -8.552499269 Ry :3D 003: 3D -8.418003425 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733435493 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947656 0.000000 14883.123724 14889.071380 :RTO002: 2 38.931551 0.000000 34991.547932 35030.479483 :RTO003: 3 135.807628 0.000000 59854.015097 59989.822725 :RTO004: 4 23.398977 0.000000 439.210899 462.609876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378783 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896066 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004313 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000633 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000252 :DIS : CHARGE DISTANCE ( 0.0009939 for atom 1 spin 1) 0.0003784 :BIG check (qbig,qrms,qtot) 0.331D-03 0.384D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001899 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004467 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 1.0200 Expected 0.0031 Next 0.0030 All 1.0196 :INFO : Bounds 0.986D-01 0.200D+00 0.329D+02 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 3.423 RED 1.020 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.986D-01 0.304D-02 :DIRP : |BROYD|= 0.547D-05 |PRATT|= 0.248D-03 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.209D-04 |PRATT|= 0.186D-02 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728043 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.313 0.000 0.000 175.313 partial forces :FOR003: 3.ATOM 1.705 0.000 0.000 1.705 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.313 partial forces :FCA003: 3.ATOM 0.000 0.000 1.705 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.705000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72461 *10**21 V / m**2 V20 TOT/SRF= 0.62753 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36230 0.00000 0.00000 -0.36230 0.00000 0.00000 0.00000 -0.36230 0.00000 0.00000 -0.36230 0.00000 0.00000 0.00000 0.72461 0.00000 0.00000 0.72461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79795 *10**21 V / m**2 V20 TOT/SRF= -2.42310 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39898 0.00000 0.00000 1.39898 0.00000 0.00000 0.00000 1.39898 0.00000 0.00000 1.39898 0.00000 0.00000 0.00000 -2.79795 0.00000 0.00000 -2.79795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83971 *10**21 V / m**2 V20 TOT/SRF= -1.59324 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91986 0.00000 0.00000 0.91986 0.00000 0.00000 0.00000 0.91986 0.00000 0.00000 0.91986 0.00000 0.00000 0.00000 -1.83971 0.00000 0.00000 -1.83971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45508 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.848 0.000 0.000 779.848 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.153 0.000 0.000 -142.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435842E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :DEN : DENSITY INTEGRALS = -11403.535525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837048 -3.4837048 -3.4789972 -3.4789972 -3.4732707 :EIG00006: -3.4722554 -2.0988324 -2.0987657 -2.0979130 -2.0978845 :EIG00011: -2.0977829 -2.0977829 -2.0977291 -2.0977291 -2.0965283 :EIG00016: -2.0965208 -2.0872667 -2.0826667 -1.3188187 -1.2844311 :EIG00021: -0.7669375 -0.7669375 -0.7627046 -0.7591958 -0.7591958 :EIG00026: -0.7488856 -0.4059514 -0.3169389 0.0156349 0.0182780 :EIG00031: 0.0182780 0.0391310 0.1086600 0.1086600 0.1356025 :EIG00036: 0.1762438 0.2073524 0.2073524 0.2524522 0.2774865 :EIG00041: 0.2774865 0.3558261 0.3926672 0.3949981 0.4222732 :EIG00046: 0.4222732 0.4388410 0.5192108 0.6255116 0.6255116 :EIG00051: 0.6770616 0.6781907 0.7128863 0.7232586 0.8581600 :EIG00056: 0.8863219 0.9141469 0.9264683 0.9314647 0.9534482 :EIG00061: 0.9534482 0.9553446 0.9752265 0.9752265 1.0668345 :EIG00066: 1.0668345 1.0899763 1.1743939 1.2648342 1.2648342 :EIG00071: 1.2708176 1.3248210 1.4001158 1.4472633 1.4522570 :EIG00076: 1.4522570 1.4640553 1.4640553 1.5429982 1.6150064 :EIG00081: 1.6231954 1.7366658 1.7366658 1.7552002 1.8074366 :EIG00086: 1.8136826 1.8136826 1.8222968 1.8752897 1.9959542 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240813 2.00000000 :BAN00039: 39 0.215525 0.297527 2.00000000 :BAN00040: 40 0.234404 0.297527 2.00000000 :BAN00041: 41 0.267099 0.324433 2.00000000 :BAN00042: 42 0.298250 0.357505 2.00000000 :BAN00043: 43 0.304898 0.394996 2.00000000 :BAN00044: 44 0.304898 0.399509 2.00000000 :BAN00045: 45 0.357416 0.422452 1.93176893 :BAN00046: 46 0.358616 0.422452 1.90219770 :BAN00047: 47 0.379119 0.521307 0.08623402 :BAN00048: 48 0.379119 0.534104 0.07979935 :BAN00049: 49 0.464441 0.625512 0.00000000 :BAN00050: 50 0.464441 0.625512 0.00000000 :BAN00051: 51 0.662018 0.781336 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712886 0.835197 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1906 0.0269 2.1228 4.3116 0.0000 1.3058 1.2652 1.1715 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1164 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.587729 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817968 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611110.0155 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5993 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.742698 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538041 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808968 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617049 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161287692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378954648 Ry :2S 001: 2S -59.303546006 Ry :2PP001: 2P* -51.005729827 Ry :2P 001: 2P -50.088309414 Ry :3S 001: 3S -5.972125363 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.535 0.000 0.000 -604.535 :1S 002: 1S -860.201281402 Ry :2S 002: 2S -108.334368005 Ry :2PP002: 2P* -96.690826753 Ry :2P 002: 2P -94.003554751 Ry :3S 002: 3S -13.091694945 Ry :3PP002: 3P* -9.180665875 Ry :3P 002: 3P -8.811626387 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.858 0.000 0.000 143.858 :1S 003: 1S -1169.979367334 Ry :2S 003: 2S -157.590175182 Ry :2PP003: 2P* -143.328412562 Ry :2P 003: 2P -138.300405026 Ry :3S 003: 3S -23.588872711 Ry :3PP003: 3P* -18.410094349 Ry :3P 003: 3P -17.639326227 Ry :3DD003: 3D* -8.552499341 Ry :3D 003: 3D -8.418003497 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733435554 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947655 0.000000 14883.123727 14889.071382 :RTO002: 2 38.931554 0.000000 34991.547935 35030.479490 :RTO003: 3 135.807629 0.000000 59854.015098 59989.822727 :RTO004: 4 23.398977 0.000000 439.210899 462.609876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378784 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004301 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000633 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000251 :DIS : CHARGE DISTANCE ( 0.0009922 for atom 1 spin 1) 0.0003777 :BIG check (qbig,qrms,qtot) 0.331D-03 0.383D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001895 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004460 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 0.9981 Expected 0.0030 Next 0.0030 All 0.9983 :INFO : Bounds 0.988D-01 0.200D+00 0.335D+02 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 3.644 RED 0.998 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.988D-01 0.298D-02 :DIRP : |BROYD|= 0.292D-04 |PRATT|= 0.264D-03 ANGLE= 148.9 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.187D-02 ANGLE= 143.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176075 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379585 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.313 0.000 0.000 175.313 partial forces :FOR003: 3.ATOM 1.705 0.000 0.000 1.705 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.313 partial forces :FCA003: 3.ATOM 0.000 0.000 1.705 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.705000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.72543 *10**21 V / m**2 V20 TOT/SRF= 0.62824 -0.03321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36271 0.00000 0.00000 -0.36271 0.00000 0.00000 0.00000 -0.36271 0.00000 0.00000 -0.36271 0.00000 0.00000 0.00000 0.72543 0.00000 0.00000 0.72543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79824 *10**21 V / m**2 V20 TOT/SRF= -2.42335 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39912 0.00000 0.00000 1.39912 0.00000 0.00000 0.00000 1.39912 0.00000 0.00000 1.39912 0.00000 0.00000 0.00000 -2.79824 0.00000 0.00000 -2.79824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83985 *10**21 V / m**2 V20 TOT/SRF= -1.59336 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91992 0.00000 0.00000 0.91992 0.00000 0.00000 0.00000 0.91992 0.00000 0.00000 0.91992 0.00000 0.00000 0.00000 -1.83985 0.00000 0.00000 -1.83985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.851 0.000 0.000 779.851 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.165 0.000 0.000 -142.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435889E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435889E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638376E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638376E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171085E-01 :DEN : DENSITY INTEGRALS = -11403.535430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45157 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837058 -3.4837058 -3.4789982 -3.4789982 -3.4732769 :EIG00006: -3.4722617 -2.0988328 -2.0987661 -2.0979134 -2.0978849 :EIG00011: -2.0977832 -2.0977832 -2.0977293 -2.0977293 -2.0965285 :EIG00016: -2.0965210 -2.0872658 -2.0826658 -1.3188173 -1.2844297 :EIG00021: -0.7669367 -0.7669367 -0.7627037 -0.7591950 -0.7591950 :EIG00026: -0.7488848 -0.4059522 -0.3169396 0.0156361 0.0182794 :EIG00031: 0.0182794 0.0391323 0.1086614 0.1086614 0.1356014 :EIG00036: 0.1762437 0.2073499 0.2073499 0.2524517 0.2774846 :EIG00041: 0.2774846 0.3558220 0.3926641 0.3949980 0.4222705 :EIG00046: 0.4222705 0.4388405 0.5192107 0.6255097 0.6255097 :EIG00051: 0.6770608 0.6781905 0.7128858 0.7232582 0.8581602 :EIG00056: 0.8863226 0.9141473 0.9264688 0.9314636 0.9534482 :EIG00061: 0.9534482 0.9553450 0.9752267 0.9752267 1.0668346 :EIG00066: 1.0668346 1.0899754 1.1743943 1.2648344 1.2648344 :EIG00071: 1.2708174 1.3248213 1.4001150 1.4472624 1.4522563 :EIG00076: 1.4522563 1.4640554 1.4640554 1.5429973 1.6150061 :EIG00081: 1.6231956 1.7366656 1.7366656 1.7552008 1.8074367 :EIG00086: 1.8136825 1.8136825 1.8222965 1.8752886 1.9959544 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200625 0.240812 2.00000000 :BAN00039: 39 0.215523 0.297525 2.00000000 :BAN00040: 40 0.234403 0.297525 2.00000000 :BAN00041: 41 0.267097 0.324431 2.00000000 :BAN00042: 42 0.298247 0.357501 2.00000000 :BAN00043: 43 0.304896 0.394996 2.00000000 :BAN00044: 44 0.304896 0.399506 2.00000000 :BAN00045: 45 0.357413 0.422449 1.93177242 :BAN00046: 46 0.358613 0.422449 1.90220025 :BAN00047: 47 0.379115 0.521305 0.08623255 :BAN00048: 48 0.379115 0.534103 0.07979478 :BAN00049: 49 0.464439 0.625510 0.00000000 :BAN00050: 50 0.464439 0.625510 0.00000000 :BAN00051: 51 0.662018 0.781335 0.00000000 :BAN00052: 52 0.678191 0.807567 0.00000000 :BAN00053: 53 0.712886 0.835197 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90448 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50299 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1906 0.0269 2.1228 4.3116 0.0000 1.3058 1.2652 1.1715 2.4481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1164 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.586032 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611110.0155 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5993 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.742575 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538039 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808966 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617068 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161337979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378959683 Ry :2S 001: 2S -59.303550111 Ry :2PP001: 2P* -51.005734060 Ry :2P 001: 2P -50.088313635 Ry :3S 001: 3S -5.972128138 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.532 0.000 0.000 -604.532 :1S 002: 1S -860.201280809 Ry :2S 002: 2S -108.334367789 Ry :2PP002: 2P* -96.690826474 Ry :2P 002: 2P -94.003554480 Ry :3S 002: 3S -13.091695242 Ry :3PP002: 3P* -9.180666171 Ry :3P 002: 3P -8.811626688 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.867 0.000 0.000 143.867 :1S 003: 1S -1169.979366871 Ry :2S 003: 2S -157.590174611 Ry :2PP003: 2P* -143.328412015 Ry :2P 003: 2P -138.300404475 Ry :3S 003: 3S -23.588871850 Ry :3PP003: 3P* -18.410093493 Ry :3P 003: 3P -17.639325365 Ry :3DD003: 3D* -8.552498497 Ry :3D 003: 3D -8.418002650 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733433889 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947661 0.000000 14883.123765 14889.071426 :RTO002: 2 38.931553 0.000000 34991.547953 35030.479506 :RTO003: 3 135.807615 0.000000 59854.015103 59989.822718 :RTO004: 4 23.398976 0.000000 439.210898 462.609874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0541723 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378769 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966363 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176075 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379585 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000648 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0010055 for atom 1 spin 1) 0.0003827 :BIG check (qbig,qrms,qtot) 0.335D-03 0.388D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001921 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004528 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 1.0146 Expected 0.0030 Next 0.0034 All 1.0153 :INFO : Bounds 0.973D-01 0.200D+00 0.297D+02 0.973D-01 :DIRM : MEMORY 8/8 RESCALE 4.114 RED 1.015 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.973D-01 0.336D-02 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.297D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.882D-03 |PRATT|= 0.187D-02 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1896025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176000 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379568 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728046 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.319 0.000 0.000 175.319 partial forces :FOR003: 3.ATOM 1.702 0.000 0.000 1.702 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.319 partial forces :FCA003: 3.ATOM 0.000 0.000 1.702 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.319000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.702000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.72041 *10**21 V / m**2 V20 TOT/SRF= 0.62390 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36021 0.00000 0.00000 -0.36021 0.00000 0.00000 0.00000 -0.36021 0.00000 0.00000 -0.36021 0.00000 0.00000 0.00000 0.72041 0.00000 0.00000 0.72041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79707 *10**21 V / m**2 V20 TOT/SRF= -2.42234 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39854 0.00000 0.00000 1.39854 0.00000 0.00000 0.00000 1.39854 0.00000 0.00000 1.39854 0.00000 0.00000 0.00000 -2.79707 0.00000 0.00000 -2.79707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83935 *10**21 V / m**2 V20 TOT/SRF= -1.59292 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91968 0.00000 0.00000 0.91968 0.00000 0.00000 0.00000 0.91968 0.00000 0.00000 0.91968 0.00000 0.00000 0.00000 -1.83935 0.00000 0.00000 -1.83935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.839 0.000 0.000 779.839 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.149 0.000 0.000 -142.149 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037173E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037173E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435569E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435569E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638349E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638349E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :DEN : DENSITY INTEGRALS = -11403.535638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45158 -0.76325 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837028 -3.4837028 -3.4789952 -3.4789952 -3.4732473 :EIG00006: -3.4722320 -2.0988336 -2.0987669 -2.0979143 -2.0978857 :EIG00011: -2.0977848 -2.0977848 -2.0977310 -2.0977310 -2.0965304 :EIG00016: -2.0965228 -2.0872683 -2.0826683 -1.3188210 -1.2844334 :EIG00021: -0.7669388 -0.7669388 -0.7627064 -0.7591971 -0.7591971 :EIG00026: -0.7488875 -0.4059509 -0.3169387 0.0156329 0.0182757 :EIG00031: 0.0182757 0.0391289 0.1086577 0.1086577 0.1356050 :EIG00036: 0.1762426 0.2073604 0.2073604 0.2524522 0.2774916 :EIG00041: 0.2774916 0.3558411 0.3926784 0.3949967 0.4222822 :EIG00046: 0.4222822 0.4388410 0.5192104 0.6255174 0.6255174 :EIG00051: 0.6770650 0.6781908 0.7128884 0.7232584 0.8581595 :EIG00056: 0.8863208 0.9141460 0.9264675 0.9314686 0.9534475 :EIG00061: 0.9534475 0.9553439 0.9752263 0.9752263 1.0668341 :EIG00066: 1.0668341 1.0899797 1.1743926 1.2648334 1.2648334 :EIG00071: 1.2708174 1.3248197 1.4001173 1.4472654 1.4522590 :EIG00076: 1.4522590 1.4640550 1.4640550 1.5430000 1.6150076 :EIG00081: 1.6231951 1.7366665 1.7366665 1.7551992 1.8074362 :EIG00086: 1.8136824 1.8136824 1.8222982 1.8752933 1.9959532 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200626 0.240814 2.00000000 :BAN00039: 39 0.215532 0.297530 2.00000000 :BAN00040: 40 0.234407 0.297530 2.00000000 :BAN00041: 41 0.267103 0.324438 2.00000000 :BAN00042: 42 0.298257 0.357520 2.00000000 :BAN00043: 43 0.304903 0.394995 2.00000000 :BAN00044: 44 0.304903 0.399519 2.00000000 :BAN00045: 45 0.357428 0.422461 1.93175531 :BAN00046: 46 0.358627 0.422461 1.90218822 :BAN00047: 47 0.379132 0.521311 0.08623934 :BAN00048: 48 0.379132 0.534104 0.07981713 :BAN00049: 49 0.464447 0.625517 0.00000000 :BAN00050: 50 0.464447 0.625517 0.00000000 :BAN00051: 51 0.662020 0.781338 0.00000000 :BAN00052: 52 0.678191 0.807568 0.00000000 :BAN00053: 53 0.712888 0.835198 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90449 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1905 0.0269 2.1228 4.3116 0.0000 1.3058 1.2653 1.1715 2.4480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1163 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.594552 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611110.0155 0.0104 0.5466 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.743134 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538045 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808987 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496639 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617001 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161142464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378949968 Ry :2S 001: 2S -59.303537975 Ry :2PP001: 2P* -51.005722206 Ry :2P 001: 2P -50.088301757 Ry :3S 001: 3S -5.972116072 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.533 0.000 0.000 -604.533 :1S 002: 1S -860.201283706 Ry :2S 002: 2S -108.334369729 Ry :2PP002: 2P* -96.690828550 Ry :2P 002: 2P -94.003556538 Ry :3S 002: 3S -13.091696658 Ry :3PP002: 3P* -9.180667592 Ry :3P 002: 3P -8.811628107 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.860 0.000 0.000 143.860 :1S 003: 1S -1169.979369654 Ry :2S 003: 2S -157.590177404 Ry :2PP003: 2P* -143.328414796 Ry :2P 003: 2P -138.300407258 Ry :3S 003: 3S -23.588874822 Ry :3PP003: 3P* -18.410096458 Ry :3P 003: 3P -17.639328332 Ry :3DD003: 3D* -8.552501442 Ry :3D 003: 3D -8.418005596 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733438187 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947626 0.000000 14883.123756 14889.071382 :RTO002: 2 38.931614 0.000000 34991.547865 35030.479479 :RTO003: 3 135.807671 0.000000 59854.015115 59989.822787 :RTO004: 4 23.398979 0.000000 439.210901 462.609880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8171785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378829 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1896025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176000 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379568 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004053 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000591 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000242 :DIS : CHARGE DISTANCE ( 0.0009346 for atom 1 spin 1) 0.0003558 :BIG check (qbig,qrms,qtot) 0.312D-03 0.361D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001787 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004198 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.9284 Expected 0.0034 Next 0.0092 All 0.9271 :INFO : Bounds 0.105D+00 0.200D+00 0.109D+02 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.753 RED 0.928 PRED 0.003 NEXT 0.009 :INFO : DMIXM and Projections 0.105D+00 0.920D-02 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.345D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.188D-02 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529864 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379554 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728026 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.306 0.000 0.000 175.306 partial forces :FOR003: 3.ATOM 1.711 0.000 0.000 1.711 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.306 partial forces :FCA003: 3.ATOM 0.000 0.000 1.711 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.306000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.711000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.71359 *10**21 V / m**2 V20 TOT/SRF= 0.61798 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35679 0.00000 0.00000 -0.35679 0.00000 0.00000 0.00000 -0.35679 0.00000 0.00000 -0.35679 0.00000 0.00000 0.00000 0.71359 0.00000 0.00000 0.71359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79535 *10**21 V / m**2 V20 TOT/SRF= -2.42085 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39768 0.00000 0.00000 1.39768 0.00000 0.00000 0.00000 1.39768 0.00000 0.00000 1.39768 0.00000 0.00000 0.00000 -2.79535 0.00000 0.00000 -2.79535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83869 *10**21 V / m**2 V20 TOT/SRF= -1.59235 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91935 0.00000 0.00000 0.91935 0.00000 0.00000 0.00000 0.91935 0.00000 0.00000 0.91935 0.00000 0.00000 0.00000 -1.83869 0.00000 0.00000 -1.83869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.834 0.000 0.000 779.834 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.145 0.000 0.000 -142.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435191E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435191E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638308E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638308E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171081E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171081E-01 :DEN : DENSITY INTEGRALS = -11403.535831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45159 -0.76325 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59169 v5,v5c,v5x 0.19303 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837001 -3.4837001 -3.4789925 -3.4789925 -3.4732102 :EIG00006: -3.4721949 -2.0988353 -2.0987687 -2.0979161 -2.0978876 :EIG00011: -2.0977877 -2.0977877 -2.0977338 -2.0977338 -2.0965335 :EIG00016: -2.0965260 -2.0872707 -2.0826706 -1.3188248 -1.2844372 :EIG00021: -0.7669407 -0.7669407 -0.7627091 -0.7591990 -0.7591990 :EIG00026: -0.7488901 -0.4059502 -0.3169384 0.0156295 0.0182719 :EIG00031: 0.0182719 0.0391255 0.1086540 0.1086540 0.1356091 :EIG00036: 0.1762404 0.2073729 0.2073729 0.2524518 0.2774996 :EIG00041: 0.2774996 0.3558646 0.3926961 0.3949940 0.4222963 :EIG00046: 0.4222963 0.4388404 0.5192098 0.6255264 0.6255264 :EIG00051: 0.6770704 0.6781909 0.7128915 0.7232578 0.8581590 :EIG00056: 0.8863191 0.9141446 0.9264662 0.9314746 0.9534464 :EIG00061: 0.9534464 0.9553427 0.9752259 0.9752259 1.0668334 :EIG00066: 1.0668334 1.0899850 1.1743904 1.2648322 1.2648322 :EIG00071: 1.2708170 1.3248179 1.4001194 1.4472683 1.4522620 :EIG00076: 1.4522620 1.4640545 1.4640545 1.5430027 1.6150093 :EIG00081: 1.6231945 1.7366675 1.7366675 1.7551974 1.8074356 :EIG00086: 1.8136820 1.8136820 1.8223004 1.8752991 1.9959519 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200628 0.240817 2.00000000 :BAN00039: 39 0.215542 0.297534 2.00000000 :BAN00040: 40 0.234411 0.297534 2.00000000 :BAN00041: 41 0.267109 0.324445 2.00000000 :BAN00042: 42 0.298268 0.357544 2.00000000 :BAN00043: 43 0.304911 0.394992 2.00000000 :BAN00044: 44 0.304911 0.399536 2.00000000 :BAN00045: 45 0.357446 0.422475 1.93173368 :BAN00046: 46 0.358643 0.422475 1.90217320 :BAN00047: 47 0.379152 0.521317 0.08624774 :BAN00048: 48 0.379152 0.534104 0.07984537 :BAN00049: 49 0.464456 0.625526 0.00000000 :BAN00050: 50 0.464456 0.625526 0.00000000 :BAN00051: 51 0.662022 0.781342 0.00000000 :BAN00052: 52 0.678191 0.807569 0.00000000 :BAN00053: 53 0.712891 0.835199 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90450 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1904 0.0269 2.1228 4.3116 0.0000 1.3057 1.2654 1.1716 2.4478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2146 6.1162 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.605508 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2170 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.743806 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809002 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496643 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616924 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160916242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378943456 Ry :2S 001: 2S -59.303525681 Ry :2PP001: 2P* -51.005710616 Ry :2P 001: 2P -50.088290106 Ry :3S 001: 3S -5.972101577 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.537 0.000 0.000 -604.537 :1S 002: 1S -860.201287167 Ry :2S 002: 2S -108.334372334 Ry :2PP002: 2P* -96.690831265 Ry :2P 002: 2P -94.003559238 Ry :3S 002: 3S -13.091699224 Ry :3PP002: 3P* -9.180670163 Ry :3P 002: 3P -8.811630683 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.863 0.000 0.000 143.863 :1S 003: 1S -1169.979372712 Ry :2S 003: 2S -157.590180365 Ry :2PP003: 2P* -143.328417765 Ry :2P 003: 2P -138.300410225 Ry :3S 003: 3S -23.588877722 Ry :3PP003: 3P* -18.410099357 Ry :3P 003: 3P -17.639331225 Ry :3DD003: 3D* -8.552504326 Ry :3D 003: 3D -8.418008478 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733442837 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947583 0.000000 14883.123801 14889.071384 :RTO002: 2 38.931704 0.000000 34991.547747 35030.479451 :RTO003: 3 135.807731 0.000000 59854.015138 59989.822869 :RTO004: 4 23.398982 0.000000 439.210905 462.609887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0540024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378898 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529864 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379554 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000529 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000224 :DIS : CHARGE DISTANCE ( 0.0008436 for atom 1 spin 1) 0.0003217 :BIG check (qbig,qrms,qtot) 0.281D-03 0.326D-03 0.322D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001622 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003783 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 0.9044 Expected 0.0092 Next 0.0594 All 0.9014 :INFO : Bounds 0.116D+00 0.200D+00 0.168D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 5.047 RED 0.904 PRED 0.009 NEXT 0.059 :INFO : DMIXM and Projections 0.116D+00 0.594D-01 :DIRP : |BROYD|= 0.217D-02 |PRATT|= 0.368D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.100D-01 |PRATT|= 0.188D-02 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531232 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175014 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379421 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728001 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.297 0.000 0.000 175.297 partial forces :FOR003: 3.ATOM 1.718 0.000 0.000 1.718 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.297 partial forces :FCA003: 3.ATOM 0.000 0.000 1.718 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.297000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.718000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.65209 *10**21 V / m**2 V20 TOT/SRF= 0.56472 -0.03353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32604 0.00000 0.00000 -0.32604 0.00000 0.00000 0.00000 -0.32604 0.00000 0.00000 -0.32604 0.00000 0.00000 0.00000 0.65209 0.00000 0.00000 0.65209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78103 *10**21 V / m**2 V20 TOT/SRF= -2.40844 -0.02315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39051 0.00000 0.00000 1.39051 0.00000 0.00000 0.00000 1.39051 0.00000 0.00000 1.39051 0.00000 0.00000 0.00000 -2.78103 0.00000 0.00000 -2.78103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83338 *10**21 V / m**2 V20 TOT/SRF= -1.58775 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91669 0.00000 0.00000 0.91669 0.00000 0.00000 0.00000 0.91669 0.00000 0.00000 0.91669 0.00000 0.00000 0.00000 -1.83338 0.00000 0.00000 -1.83338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68018 *10**21 V / m**2 V20 TOT/SRF= 1.45508 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68018 0.00000 0.00000 1.68018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.806 0.000 0.000 779.806 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.104 0.000 0.000 -142.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431482E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431482E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637960E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171059E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171059E-01 :DEN : DENSITY INTEGRALS = -11403.537796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21491 -0.45168 -0.76323 v5,v5c,v5x -0.36609 0.32800 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836755 -3.4836755 -3.4789676 -3.4789676 -3.4728737 :EIG00006: -3.4718580 -2.0988551 -2.0987885 -2.0979369 -2.0979084 :EIG00011: -2.0978170 -2.0978170 -2.0977632 -2.0977632 -2.0965655 :EIG00016: -2.0965580 -2.0872902 -2.0826899 -1.3188571 -1.2844697 :EIG00021: -0.7669565 -0.7669565 -0.7627316 -0.7592145 -0.7592145 :EIG00026: -0.7489126 -0.4059467 -0.3169378 0.0156007 0.0182394 :EIG00031: 0.0182394 0.0390966 0.1086220 0.1086220 0.1356439 :EIG00036: 0.1762194 0.2074853 0.2074853 0.2524463 0.2775703 :EIG00041: 0.2775703 0.3560782 0.3928563 0.3949688 0.4224227 :EIG00046: 0.4224227 0.4388355 0.5192040 0.6256077 0.6256077 :EIG00051: 0.6771196 0.6781915 0.7129207 0.7232516 0.8581545 :EIG00056: 0.8863055 0.9141325 0.9264567 0.9315288 0.9534362 :EIG00061: 0.9534362 0.9553325 0.9752227 0.9752227 1.0668279 :EIG00066: 1.0668279 1.0900337 1.1743710 1.2648208 1.2648208 :EIG00071: 1.2708130 1.3248020 1.4001380 1.4472944 1.4522889 :EIG00076: 1.4522889 1.4640507 1.4640507 1.5430253 1.6150251 :EIG00081: 1.6231888 1.7366769 1.7366769 1.7551823 1.8074302 :EIG00086: 1.8136779 1.8136779 1.8223217 1.8753510 1.9959393 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200637 0.240838 2.00000000 :BAN00039: 39 0.215633 0.297571 2.00000000 :BAN00040: 40 0.234445 0.297571 2.00000000 :BAN00041: 41 0.267164 0.324508 2.00000000 :BAN00042: 42 0.298371 0.357759 2.00000000 :BAN00043: 43 0.304984 0.394967 2.00000000 :BAN00044: 44 0.304984 0.399685 2.00000000 :BAN00045: 45 0.357614 0.422600 1.93153541 :BAN00046: 46 0.358793 0.422600 1.90203396 :BAN00047: 47 0.379336 0.521373 0.08631711 :BAN00048: 48 0.379336 0.534106 0.08010105 :BAN00049: 49 0.464537 0.625608 0.00000000 :BAN00050: 50 0.464537 0.625608 0.00000000 :BAN00051: 51 0.662041 0.781373 0.00000000 :BAN00052: 52 0.678191 0.807577 0.00000000 :BAN00053: 53 0.712921 0.835209 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50309 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3050 1.2664 1.1721 2.4462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2147 6.1154 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.704796 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749974 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809103 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496674 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616240 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158917219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.636725518 = 26.238176728 sum_i Sigma_oo(i)*n(i)/2= 82.3222902353 *n/2= 82.3389627327 :EORB -0.69121618201 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378864297 Ry :2S 001: 2S -59.303403924 Ry :2PP001: 2P* -51.005593966 Ry :2P 001: 2P -50.088173010 Ry :3S 001: 3S -5.971969763 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.562 0.000 0.000 -604.562 :1S 002: 1S -860.201322832 Ry :2S 002: 2S -108.334400232 Ry :2PP002: 2P* -96.690860173 Ry :2P 002: 2P -94.003588014 Ry :3S 002: 3S -13.091726179 Ry :3PP002: 3P* -9.180697167 Ry :3P 002: 3P -8.811657720 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.883 0.000 0.000 143.883 :1S 003: 1S -1169.979397530 Ry :2S 003: 2S -157.590204560 Ry :2PP003: 2P* -143.328441999 Ry :2P 003: 2P -138.300434452 Ry :3S 003: 3S -23.588901761 Ry :3PP003: 3P* -18.410123367 Ry :3P 003: 3P -17.639355209 Ry :3DD003: 3D* -8.552528215 Ry :3D 003: 3D -8.418032357 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733482692 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947210 0.000000 14883.123991 14889.071201 :RTO002: 2 38.932582 0.000000 34991.546858 35030.479440 :RTO003: 3 135.808248 0.000000 59854.015309 59989.823558 :RTO004: 4 23.399017 0.000000 439.210934 462.609951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379507 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966741 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531232 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175014 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379421 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000300 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000097 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000128 :DIS : CHARGE DISTANCE ( 0.0000300 for atom 1 spin 1) 0.0000197 :BIG check (qbig,qrms,qtot) 0.100D-04 0.152D-04 0.197D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0000302 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000136 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 0.1340 Expected 0.0594 Next 0.9951 All 0.0467 :INFO : Bounds 0.233D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.178 RED 0.134 PRED 0.059 NEXT 0.995 :INFO : DMIXM and Projections 0.100D+00 0.995D+00 :DIRP : |BROYD|= 0.498D-04 |PRATT|= 0.490D-04 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.826D-04 |PRATT|= 0.754D-04 ANGLE= 9.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895164 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379430 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.244 0.000 0.000 175.244 partial forces :FOR003: 3.ATOM 1.779 0.000 0.000 1.779 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.244 partial forces :FCA003: 3.ATOM 0.000 0.000 1.779 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.244000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.779000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.65172 *10**21 V / m**2 V20 TOT/SRF= 0.56441 -0.03354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32586 0.00000 0.00000 -0.32586 0.00000 0.00000 0.00000 -0.32586 0.00000 0.00000 -0.32586 0.00000 0.00000 0.00000 0.65172 0.00000 0.00000 0.65172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78108 *10**21 V / m**2 V20 TOT/SRF= -2.40849 -0.02315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39054 0.00000 0.00000 1.39054 0.00000 0.00000 0.00000 1.39054 0.00000 0.00000 1.39054 0.00000 0.00000 0.00000 -2.78108 0.00000 0.00000 -2.78108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83367 *10**21 V / m**2 V20 TOT/SRF= -1.58800 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91683 0.00000 0.00000 0.91683 0.00000 0.00000 0.00000 0.91683 0.00000 0.00000 0.91683 0.00000 0.00000 0.00000 -1.83367 0.00000 0.00000 -1.83367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68016 *10**21 V / m**2 V20 TOT/SRF= 1.45506 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68016 0.00000 0.00000 1.68016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.821 0.000 0.000 779.821 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.115 0.000 0.000 -142.115 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029443E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029443E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431400E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637958E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637958E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171055E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171055E-01 :DEN : DENSITY INTEGRALS = -11403.537893 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21492 -0.45168 -0.76323 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836759 -3.4836759 -3.4789680 -3.4789680 -3.4728738 :EIG00006: -3.4718581 -2.0988579 -2.0987912 -2.0979397 -2.0979112 :EIG00011: -2.0978196 -2.0978196 -2.0977657 -2.0977657 -2.0965680 :EIG00016: -2.0965604 -2.0872884 -2.0826881 -1.3188555 -1.2844682 :EIG00021: -0.7669550 -0.7669550 -0.7627298 -0.7592130 -0.7592130 :EIG00026: -0.7489108 -0.4059491 -0.3169398 0.0156019 0.0182411 :EIG00031: 0.0182411 0.0390981 0.1086236 0.1086236 0.1356425 :EIG00036: 0.1762179 0.2074839 0.2074839 0.2524447 0.2775685 :EIG00041: 0.2775685 0.3560776 0.3928560 0.3949679 0.4224215 :EIG00046: 0.4224215 0.4388347 0.5192035 0.6256069 0.6256069 :EIG00051: 0.6771198 0.6781908 0.7129208 0.7232505 0.8581552 :EIG00056: 0.8863067 0.9141329 0.9264577 0.9315280 0.9534356 :EIG00061: 0.9534356 0.9553331 0.9752230 0.9752230 1.0668281 :EIG00066: 1.0668281 1.0900336 1.1743711 1.2648207 1.2648207 :EIG00071: 1.2708122 1.3248025 1.4001368 1.4472929 1.4522880 :EIG00076: 1.4522880 1.4640508 1.4640508 1.5430236 1.6150249 :EIG00081: 1.6231887 1.7366766 1.7366766 1.7551829 1.8074303 :EIG00086: 1.8136774 1.8136774 1.8223221 1.8753505 1.9959394 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200635 0.240837 2.00000000 :BAN00039: 39 0.215631 0.297569 2.00000000 :BAN00040: 40 0.234443 0.297569 2.00000000 :BAN00041: 41 0.267162 0.324507 2.00000000 :BAN00042: 42 0.298370 0.357758 2.00000000 :BAN00043: 43 0.304983 0.394966 2.00000000 :BAN00044: 44 0.304983 0.399684 2.00000000 :BAN00045: 45 0.357613 0.422599 1.93154071 :BAN00046: 46 0.358792 0.422599 1.90204123 :BAN00047: 47 0.379336 0.521372 0.08632103 :BAN00048: 48 0.379336 0.534106 0.08010462 :BAN00049: 49 0.464536 0.625607 0.00000000 :BAN00050: 50 0.464536 0.625607 0.00000000 :BAN00051: 51 0.662041 0.781373 0.00000000 :BAN00052: 52 0.678191 0.807576 0.00000000 :BAN00053: 53 0.712921 0.835209 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1903 0.0269 2.1228 4.3115 0.0000 1.3034 1.2714 1.1740 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3706 0.2147 6.1161 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 1.000122 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5996 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729249 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538104 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810439 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616262 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158256091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378858641 Ry :2S 001: 2S -59.303400802 Ry :2PP001: 2P* -51.005590501 Ry :2P 001: 2P -50.088169576 Ry :3S 001: 3S -5.971969871 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.553 0.000 0.000 -604.553 :1S 002: 1S -860.201325059 Ry :2S 002: 2S -108.334402923 Ry :2PP002: 2P* -96.690862811 Ry :2P 002: 2P -94.003590659 Ry :3S 002: 3S -13.091728801 Ry :3PP002: 3P* -9.180699784 Ry :3P 002: 3P -8.811660331 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.886 0.000 0.000 143.886 :1S 003: 1S -1169.979394500 Ry :2S 003: 2S -157.590201724 Ry :2PP003: 2P* -143.328439140 Ry :2P 003: 2P -138.300431596 Ry :3S 003: 3S -23.588899144 Ry :3PP003: 3P* -18.410120752 Ry :3P 003: 3P -17.639352602 Ry :3DD003: 3D* -8.552525615 Ry :3D 003: 3D -8.418029760 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733481104 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946929 0.000000 14883.123920 14889.070849 :RTO002: 2 38.934227 0.000000 34991.546980 35030.481206 :RTO003: 3 135.808469 0.000000 59854.015280 59989.823748 :RTO004: 4 23.399046 0.000000 439.210931 462.609977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845406 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174880 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379416 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895164 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379430 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000674 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0008282 for atom 1 spin 1) 0.0002286 :BIG check (qbig,qrms,qtot) 0.276D-03 0.294D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001615 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0004518 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 23.7684 Expected 0.9951 Next 0.0384 All 25.4075 :INFO : Bounds 0.502D-01 0.200D+00 0.261D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.205 RED 23.768 PRED 0.995 NEXT 0.038 :INFO : DMIXM and Projections 0.502D-01 0.384D-01 :DIRP : |BROYD|= 0.265D-04 |PRATT|= 0.132D-03 ANGLE= 102.6 DEGREES :DIRB : |BROYD|= 0.692D-04 |PRATT|= 0.961D-03 ANGLE= 130.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175006 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379425 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721384 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.268 0.000 0.000 175.268 partial forces :FOR003: 3.ATOM 1.771 0.000 0.000 1.771 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.268 partial forces :FCA003: 3.ATOM 0.000 0.000 1.771 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.268000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.771000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.65160 *10**21 V / m**2 V20 TOT/SRF= 0.56430 -0.03353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32580 0.00000 0.00000 -0.32580 0.00000 0.00000 0.00000 -0.32580 0.00000 0.00000 -0.32580 0.00000 0.00000 0.00000 0.65160 0.00000 0.00000 0.65160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78100 *10**21 V / m**2 V20 TOT/SRF= -2.40841 -0.02315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39050 0.00000 0.00000 1.39050 0.00000 0.00000 0.00000 1.39050 0.00000 0.00000 1.39050 0.00000 0.00000 0.00000 -2.78100 0.00000 0.00000 -2.78100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83349 *10**21 V / m**2 V20 TOT/SRF= -1.58785 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91674 0.00000 0.00000 0.91674 0.00000 0.00000 0.00000 0.91674 0.00000 0.00000 0.91674 0.00000 0.00000 0.00000 -1.83349 0.00000 0.00000 -1.83349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68017 *10**21 V / m**2 V20 TOT/SRF= 1.45507 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 -0.84008 0.00000 0.00000 -0.84008 0.00000 0.00000 0.00000 1.68017 0.00000 0.00000 1.68017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.817 0.000 0.000 779.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.110 0.000 0.000 -142.110 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431429E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637957E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637957E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171057E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171057E-01 :DEN : DENSITY INTEGRALS = -11403.537807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21491 -0.45168 -0.76323 v5,v5c,v5x -0.36609 0.32800 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836767 -3.4836767 -3.4789688 -3.4789688 -3.4728732 :EIG00006: -3.4718575 -2.0988565 -2.0987899 -2.0979383 -2.0979098 :EIG00011: -2.0978184 -2.0978184 -2.0977645 -2.0977645 -2.0965668 :EIG00016: -2.0965593 -2.0872893 -2.0826890 -1.3188563 -1.2844689 :EIG00021: -0.7669557 -0.7669557 -0.7627307 -0.7592137 -0.7592137 :EIG00026: -0.7489117 -0.4059479 -0.3169388 0.0156013 0.0182402 :EIG00031: 0.0182402 0.0390974 0.1086228 0.1086228 0.1356432 :EIG00036: 0.1762182 0.2074846 0.2074846 0.2524446 0.2775694 :EIG00041: 0.2775694 0.3560781 0.3928563 0.3949673 0.4224220 :EIG00046: 0.4224220 0.4388341 0.5192036 0.6256073 0.6256073 :EIG00051: 0.6771198 0.6781911 0.7129209 0.7232506 0.8581549 :EIG00056: 0.8863061 0.9141327 0.9264572 0.9315285 0.9534358 :EIG00061: 0.9534358 0.9553328 0.9752229 0.9752229 1.0668280 :EIG00066: 1.0668280 1.0900338 1.1743709 1.2648207 1.2648207 :EIG00071: 1.2708125 1.3248023 1.4001372 1.4472937 1.4522884 :EIG00076: 1.4522884 1.4640507 1.4640507 1.5430245 1.6150250 :EIG00081: 1.6231887 1.7366767 1.7366767 1.7551825 1.8074303 :EIG00086: 1.8136776 1.8136776 1.8223220 1.8753509 1.9959393 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200636 0.240837 2.00000000 :BAN00039: 39 0.215632 0.297570 2.00000000 :BAN00040: 40 0.234444 0.297570 2.00000000 :BAN00041: 41 0.267163 0.324507 2.00000000 :BAN00042: 42 0.298370 0.357759 2.00000000 :BAN00043: 43 0.304984 0.394965 2.00000000 :BAN00044: 44 0.304984 0.399685 2.00000000 :BAN00045: 45 0.357614 0.422600 1.93153687 :BAN00046: 46 0.358792 0.422600 1.90203619 :BAN00047: 47 0.379336 0.521372 0.08631848 :BAN00048: 48 0.379336 0.534106 0.08010296 :BAN00049: 49 0.464536 0.625607 0.00000000 :BAN00050: 50 0.464536 0.625607 0.00000000 :BAN00051: 51 0.662041 0.781373 0.00000000 :BAN00052: 52 0.678191 0.807576 0.00000000 :BAN00053: 53 0.712921 0.835209 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1903 0.0269 2.1228 4.3115 0.0000 1.3034 1.2714 1.1740 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3706 0.2147 6.1161 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 1.000590 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5996 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729268 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810473 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616256 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000003 :SUM : SUM OF EIGENVALUES = -100.158241322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378862729 Ry :2S 001: 2S -59.303403349 Ry :2PP001: 2P* -51.005593260 Ry :2P 001: 2P -50.088172316 Ry :3S 001: 3S -5.971970288 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.560 0.000 0.000 -604.560 :1S 002: 1S -860.201324039 Ry :2S 002: 2S -108.334401630 Ry :2PP002: 2P* -96.690861549 Ry :2P 002: 2P -94.003589393 Ry :3S 002: 3S -13.091727544 Ry :3PP002: 3P* -9.180698530 Ry :3P 002: 3P -8.811659081 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.886 0.000 0.000 143.886 :1S 003: 1S -1169.979396045 Ry :2S 003: 2S -157.590203166 Ry :2PP003: 2P* -143.328440594 Ry :2P 003: 2P -138.300433049 Ry :3S 003: 3S -23.588900477 Ry :3PP003: 3P* -18.410122083 Ry :3P 003: 3P -17.639353929 Ry :3DD003: 3D* -8.552526938 Ry :3D 003: 3D -8.418031081 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733481938 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946924 0.000000 14883.123964 14889.070888 :RTO002: 2 38.934209 0.000000 34991.546911 35030.481120 :RTO003: 3 135.808484 0.000000 59854.015295 59989.823779 :RTO004: 4 23.399045 0.000000 439.210932 462.609978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379424 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175006 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379425 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000074 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000129 :DIS : CHARGE DISTANCE ( 0.0008376 for atom 1 spin 1) 0.0002318 :BIG check (qbig,qrms,qtot) 0.279D-03 0.297D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15049 DISTAN 0.0001619 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0004543 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 1.0039 Expected 0.0384 Next 0.0249 All 1.0054 :INFO : Bounds 0.500D-01 0.200D+00 0.402D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.231 RED 1.004 PRED 0.038 NEXT 0.025 :INFO : DMIXM and Projections 0.500D-01 0.249D-01 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.132D-03 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.675D-03 |PRATT|= 0.961D-03 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175004 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379456 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.257 0.000 0.000 175.257 partial forces :FOR003: 3.ATOM 1.776 0.000 0.000 1.776 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.257 partial forces :FCA003: 3.ATOM 0.000 0.000 1.776 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.257000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.776000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.65419 *10**21 V / m**2 V20 TOT/SRF= 0.56655 -0.03354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32710 0.00000 0.00000 -0.32710 0.00000 0.00000 0.00000 -0.32710 0.00000 0.00000 -0.32710 0.00000 0.00000 0.00000 0.65419 0.00000 0.00000 0.65419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78182 *10**21 V / m**2 V20 TOT/SRF= -2.40913 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39091 0.00000 0.00000 1.39091 0.00000 0.00000 0.00000 1.39091 0.00000 0.00000 1.39091 0.00000 0.00000 0.00000 -2.78182 0.00000 0.00000 -2.78182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83479 *10**21 V / m**2 V20 TOT/SRF= -1.58898 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91740 0.00000 0.00000 0.91740 0.00000 0.00000 0.00000 0.91740 0.00000 0.00000 0.91740 0.00000 0.00000 0.00000 -1.83479 0.00000 0.00000 -1.83479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68011 *10**21 V / m**2 V20 TOT/SRF= 1.45502 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 1.68011 0.00000 0.00000 1.68011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.825 0.000 0.000 779.825 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.130 0.000 0.000 -142.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431343E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637978E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637978E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171046E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171046E-01 :DEN : DENSITY INTEGRALS = -11403.538356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21492 -0.45168 -0.76323 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836707 -3.4836707 -3.4789627 -3.4789627 -3.4728855 :EIG00006: -3.4718699 -2.0988641 -2.0987974 -2.0979459 -2.0979174 :EIG00011: -2.0978248 -2.0978248 -2.0977710 -2.0977710 -2.0965728 :EIG00016: -2.0965653 -2.0872834 -2.0826832 -1.3188508 -1.2844635 :EIG00021: -0.7669509 -0.7669509 -0.7627243 -0.7592089 -0.7592089 :EIG00026: -0.7489054 -0.4059547 -0.3169445 0.0156057 0.0182460 :EIG00031: 0.0182460 0.0391023 0.1086283 0.1086283 0.1356383 :EIG00036: 0.1762181 0.2074778 0.2074778 0.2524465 0.2775625 :EIG00041: 0.2775625 0.3560698 0.3928505 0.3949733 0.4224159 :EIG00046: 0.4224159 0.4388397 0.5192035 0.6256029 0.6256029 :EIG00051: 0.6771183 0.6781891 0.7129193 0.7232508 0.8581570 :EIG00056: 0.8863099 0.9141344 0.9264602 0.9315242 0.9534351 :EIG00061: 0.9534351 0.9553351 0.9752240 0.9752240 1.0668288 :EIG00066: 1.0668288 1.0900310 1.1743727 1.2648211 1.2648211 :EIG00071: 1.2708109 1.3248043 1.4001342 1.4472880 1.4522855 :EIG00076: 1.4522855 1.4640512 1.4640512 1.5430190 1.6150241 :EIG00081: 1.6231887 1.7366755 1.7366755 1.7551857 1.8074307 :EIG00086: 1.8136764 1.8136764 1.8223222 1.8753470 1.9959402 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200632 0.240833 2.00000000 :BAN00039: 39 0.215626 0.297564 2.00000000 :BAN00040: 40 0.234441 0.297564 2.00000000 :BAN00041: 41 0.267158 0.324506 2.00000000 :BAN00042: 42 0.298366 0.357750 2.00000000 :BAN00043: 43 0.304980 0.394971 2.00000000 :BAN00044: 44 0.304980 0.399679 2.00000000 :BAN00045: 45 0.357607 0.422594 1.93154691 :BAN00046: 46 0.358787 0.422594 1.90204647 :BAN00047: 47 0.379330 0.521370 0.08631448 :BAN00048: 48 0.379330 0.534106 0.08009215 :BAN00049: 49 0.464535 0.625603 0.00000000 :BAN00050: 50 0.464535 0.625603 0.00000000 :BAN00051: 51 0.662041 0.781371 0.00000000 :BAN00052: 52 0.678189 0.807575 0.00000000 :BAN00053: 53 0.712919 0.835209 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90458 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1903 0.0269 2.1228 4.3115 0.0000 1.3034 1.2713 1.1740 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3706 0.2147 6.1161 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.994693 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818303 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5996 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729060 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810259 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496676 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616309 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158330111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378837620 Ry :2S 001: 2S -59.303389129 Ry :2PP001: 2P* -51.005577563 Ry :2P 001: 2P -50.088156751 Ry :3S 001: 3S -5.971969880 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.502 0.000 0.000 -604.502 :1S 002: 1S -860.201328929 Ry :2S 002: 2S -108.334408558 Ry :2PP002: 2P* -96.690868233 Ry :2P 002: 2P -94.003596111 Ry :3S 002: 3S -13.091734351 Ry :3PP002: 3P* -9.180705318 Ry :3P 002: 3P -8.811665846 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.881 0.000 0.000 143.881 :1S 003: 1S -1169.979386145 Ry :2S 003: 2S -157.590193903 Ry :2PP003: 2P* -143.328431259 Ry :2P 003: 2P -138.300423726 Ry :3S 003: 3S -23.588891818 Ry :3PP003: 3P* -18.410113433 Ry :3P 003: 3P -17.639345307 Ry :3DD003: 3D* -8.552518347 Ry :3D 003: 3D -8.418022501 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733475814 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946966 0.000000 14883.123680 14889.070646 :RTO002: 2 38.934295 0.000000 34991.547386 35030.481681 :RTO003: 3 135.808380 0.000000 59854.015198 59989.823578 :RTO004: 4 23.399051 0.000000 439.210921 462.609971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174941 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379372 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175004 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379456 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000596 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0008067 for atom 1 spin 1) 0.0002202 :BIG check (qbig,qrms,qtot) 0.269D-03 0.286D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001559 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0004347 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 0.9600 Expected 0.0249 Next 0.0221 All 0.9569 :INFO : Bounds 0.522D-01 0.200D+00 0.452D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.257 RED 0.960 PRED 0.025 NEXT 0.022 :INFO : DMIXM and Projections 0.522D-01 0.221D-01 :DIRP : |BROYD|= 0.479D-04 |PRATT|= 0.134D-03 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.793D-04 |PRATT|= 0.961D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894982 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174998 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379458 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721385 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.323 0.000 0.000 175.323 partial forces :FOR003: 3.ATOM 1.751 0.000 0.000 1.751 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.323 partial forces :FCA003: 3.ATOM 0.000 0.000 1.751 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.323000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.751000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.65438 *10**21 V / m**2 V20 TOT/SRF= 0.56671 -0.03354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32719 0.00000 0.00000 -0.32719 0.00000 0.00000 0.00000 -0.32719 0.00000 0.00000 -0.32719 0.00000 0.00000 0.00000 0.65438 0.00000 0.00000 0.65438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78172 *10**21 V / m**2 V20 TOT/SRF= -2.40904 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39086 0.00000 0.00000 1.39086 0.00000 0.00000 0.00000 1.39086 0.00000 0.00000 1.39086 0.00000 0.00000 0.00000 -2.78172 0.00000 0.00000 -2.78172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83503 *10**21 V / m**2 V20 TOT/SRF= -1.58918 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91752 0.00000 0.00000 0.91752 0.00000 0.00000 0.00000 0.91752 0.00000 0.00000 0.91752 0.00000 0.00000 0.00000 -1.83503 0.00000 0.00000 -1.83503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.794 0.000 0.000 779.794 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.114 0.000 0.000 -142.114 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637983E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637983E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171043E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171043E-01 :DEN : DENSITY INTEGRALS = -11403.538581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45168 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21492 -0.45168 -0.76323 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59167 v5,v5c,v5x 0.19303 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836664 -3.4836664 -3.4789584 -3.4789584 -3.4728834 :EIG00006: -3.4718677 -2.0988648 -2.0987982 -2.0979467 -2.0979182 :EIG00011: -2.0978254 -2.0978254 -2.0977716 -2.0977716 -2.0965734 :EIG00016: -2.0965658 -2.0872832 -2.0826830 -1.3188509 -1.2844637 :EIG00021: -0.7669509 -0.7669509 -0.7627239 -0.7592089 -0.7592089 :EIG00026: -0.7489050 -0.4059551 -0.3169448 0.0156056 0.0182459 :EIG00031: 0.0182459 0.0391021 0.1086282 0.1086282 0.1356384 :EIG00036: 0.1762194 0.2074790 0.2074790 0.2524495 0.2775631 :EIG00041: 0.2775631 0.3560716 0.3928520 0.3949772 0.4224174 :EIG00046: 0.4224174 0.4388437 0.5192038 0.6256037 0.6256037 :EIG00051: 0.6771186 0.6781889 0.7129192 0.7232522 0.8581571 :EIG00056: 0.8863098 0.9141343 0.9264601 0.9315244 0.9534351 :EIG00061: 0.9534351 0.9553351 0.9752240 0.9752240 1.0668288 :EIG00066: 1.0668288 1.0900309 1.1743729 1.2648211 1.2648211 :EIG00071: 1.2708108 1.3248041 1.4001347 1.4472876 1.4522857 :EIG00076: 1.4522857 1.4640511 1.4640511 1.5430189 1.6150242 :EIG00081: 1.6231885 1.7366754 1.7366754 1.7551860 1.8074306 :EIG00086: 1.8136763 1.8136763 1.8223223 1.8753469 1.9959401 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200633 0.240834 2.00000000 :BAN00039: 39 0.215627 0.297565 2.00000000 :BAN00040: 40 0.234442 0.297565 2.00000000 :BAN00041: 41 0.267159 0.324509 2.00000000 :BAN00042: 42 0.298368 0.357752 2.00000000 :BAN00043: 43 0.304981 0.394975 2.00000000 :BAN00044: 44 0.304981 0.399681 2.00000000 :BAN00045: 45 0.357609 0.422595 1.93154619 :BAN00046: 46 0.358789 0.422595 1.90204659 :BAN00047: 47 0.379332 0.521372 0.08631460 :BAN00048: 48 0.379332 0.534107 0.08009262 :BAN00049: 49 0.464538 0.625604 0.00000000 :BAN00050: 50 0.464538 0.625604 0.00000000 :BAN00051: 51 0.662041 0.781372 0.00000000 :BAN00052: 52 0.678189 0.807575 0.00000000 :BAN00053: 53 0.712919 0.835209 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50293 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1903 0.0269 2.1228 4.3115 0.0000 1.3034 1.2713 1.1740 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3706 0.2147 6.1161 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.994031 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729151 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810214 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616302 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.158266955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378829546 Ry :2S 001: 2S -59.303382679 Ry :2PP001: 2P* -51.005570885 Ry :2P 001: 2P -50.088150094 Ry :3S 001: 3S -5.971966103 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.470 0.000 0.000 -604.470 :1S 002: 1S -860.201328924 Ry :2S 002: 2S -108.334409048 Ry :2PP002: 2P* -96.690868660 Ry :2P 002: 2P -94.003596547 Ry :3S 002: 3S -13.091734992 Ry :3PP002: 3P* -9.180705958 Ry :3P 002: 3P -8.811666485 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.864 0.000 0.000 143.864 :1S 003: 1S -1169.979385534 Ry :2S 003: 2S -157.590193368 Ry :2PP003: 2P* -143.328430721 Ry :2P 003: 2P -138.300423189 Ry :3S 003: 3S -23.588891267 Ry :3PP003: 3P* -18.410112887 Ry :3P 003: 3P -17.639344763 Ry :3DD003: 3D* -8.552517815 Ry :3D 003: 3D -8.418021970 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733475675 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946965 0.000000 14883.123628 14889.070593 :RTO002: 2 38.934312 0.000000 34991.547488 35030.481799 :RTO003: 3 135.808376 0.000000 59854.015184 59989.823560 :RTO004: 4 23.399052 0.000000 439.210918 462.609970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1845651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0537081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379379 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894982 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174998 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379458 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000553 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000055 :DIS : CHARGE DISTANCE ( 0.0007839 for atom 1 spin 1) 0.0002130 :BIG check (qbig,qrms,qtot) 0.261D-03 0.278D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15050 DISTAN 0.0001558 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0004306 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 0.9949 Expected 0.0221 Next 0.0213 All 0.9907 :INFO : Bounds 0.527D-01 0.200D+00 0.470D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.282 RED 0.995 PRED 0.022 NEXT 0.021 :INFO : DMIXM and Projections 0.527D-01 0.213D-01 :DIRP : |BROYD|= 0.768D-04 |PRATT|= 0.136D-03 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.370D-03 |PRATT|= 0.961D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379442 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.324 0.000 0.000 175.324 partial forces :FOR003: 3.ATOM 1.750 0.000 0.000 1.750 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.324 partial forces :FCA003: 3.ATOM 0.000 0.000 1.750 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.750000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.65865 *10**21 V / m**2 V20 TOT/SRF= 0.57040 -0.03352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32932 0.00000 0.00000 -0.32932 0.00000 0.00000 0.00000 -0.32932 0.00000 0.00000 -0.32932 0.00000 0.00000 0.00000 0.65865 0.00000 0.00000 0.65865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78125 *10**21 V / m**2 V20 TOT/SRF= -2.40863 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39062 0.00000 0.00000 1.39062 0.00000 0.00000 0.00000 1.39062 0.00000 0.00000 1.39062 0.00000 0.00000 0.00000 -2.78125 0.00000 0.00000 -2.78125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83518 *10**21 V / m**2 V20 TOT/SRF= -1.58931 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91759 0.00000 0.00000 0.91759 0.00000 0.00000 0.00000 0.91759 0.00000 0.00000 0.91759 0.00000 0.00000 0.00000 -1.83518 0.00000 0.00000 -1.83518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68011 *10**21 V / m**2 V20 TOT/SRF= 1.45502 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68011 0.00000 0.00000 1.68011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.613 0.000 0.000 779.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.003 0.000 0.000 -142.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431442E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431442E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638020E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638020E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171043E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171043E-01 :DEN : DENSITY INTEGRALS = -11403.538940 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45166 -0.76324 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59167 v5,v5c,v5x 0.19303 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836510 -3.4836510 -3.4789430 -3.4789430 -3.4728897 :EIG00006: -3.4718741 -2.0988564 -2.0987897 -2.0979382 -2.0979097 :EIG00011: -2.0978168 -2.0978168 -2.0977629 -2.0977629 -2.0965647 :EIG00016: -2.0965572 -2.0872884 -2.0826882 -1.3188560 -1.2844688 :EIG00021: -0.7669561 -0.7669561 -0.7627284 -0.7592141 -0.7592141 :EIG00026: -0.7489095 -0.4059484 -0.3169393 0.0156017 0.0182408 :EIG00031: 0.0182408 0.0390971 0.1086232 0.1086232 0.1356422 :EIG00036: 0.1762296 0.2074832 0.2074832 0.2524655 0.2775686 :EIG00041: 0.2775686 0.3560709 0.3928514 0.3949948 0.4224216 :EIG00046: 0.4224216 0.4388611 0.5192064 0.6256064 0.6256064 :EIG00051: 0.6771168 0.6781901 0.7129173 0.7232610 0.8581550 :EIG00056: 0.8863054 0.9141327 0.9264560 0.9315257 0.9534371 :EIG00061: 0.9534371 0.9553330 0.9752226 0.9752226 1.0668282 :EIG00066: 1.0668282 1.0900290 1.1743736 1.2648217 1.2648217 :EIG00071: 1.2708132 1.3248022 1.4001394 1.4472904 1.4522881 :EIG00076: 1.4522881 1.4640504 1.4640504 1.5430233 1.6150248 :EIG00081: 1.6231882 1.7366755 1.7366755 1.7551853 1.8074300 :EIG00086: 1.8136779 1.8136779 1.8223201 1.8753463 1.9959397 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200641 0.240840 2.00000000 :BAN00039: 39 0.215632 0.297571 2.00000000 :BAN00040: 40 0.234449 0.297571 2.00000000 :BAN00041: 41 0.267165 0.324520 2.00000000 :BAN00042: 42 0.298375 0.357752 2.00000000 :BAN00043: 43 0.304984 0.394993 2.00000000 :BAN00044: 44 0.304984 0.399680 2.00000000 :BAN00045: 45 0.357612 0.422599 1.93155088 :BAN00046: 46 0.358792 0.422599 1.90204999 :BAN00047: 47 0.379336 0.521376 0.08631471 :BAN00048: 48 0.379336 0.534112 0.08008442 :BAN00049: 49 0.464548 0.625606 0.00000000 :BAN00050: 50 0.464548 0.625606 0.00000000 :BAN00051: 51 0.662038 0.781372 0.00000000 :BAN00052: 52 0.678190 0.807575 0.00000000 :BAN00053: 53 0.712917 0.835211 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50294 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1902 0.0269 2.1228 4.3115 0.0000 1.3035 1.2712 1.1739 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3706 0.2147 6.1161 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.987465 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729318 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810223 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616257 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157975706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378826491 Ry :2S 001: 2S -59.303377770 Ry :2PP001: 2P* -51.005566256 Ry :2P 001: 2P -50.088145439 Ry :3S 001: 3S -5.971958073 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.363 0.000 0.000 -604.363 :1S 002: 1S -860.201317949 Ry :2S 002: 2S -108.334399014 Ry :2PP002: 2P* -96.690858487 Ry :2P 002: 2P -94.003586392 Ry :3S 002: 3S -13.091726186 Ry :3PP002: 3P* -9.180697176 Ry :3P 002: 3P -8.811657728 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.776 0.000 0.000 143.776 :1S 003: 1S -1169.979393285 Ry :2S 003: 2S -157.590200728 Ry :2PP003: 2P* -143.328438159 Ry :2P 003: 2P -138.300430614 Ry :3S 003: 3S -23.588897652 Ry :3PP003: 3P* -18.410119282 Ry :3P 003: 3P -17.639351134 Ry :3DD003: 3D* -8.552524228 Ry :3D 003: 3D -8.418028375 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733478811 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946935 0.000000 14883.123721 14889.070656 :RTO002: 2 38.934194 0.000000 34991.547523 35030.481717 :RTO003: 3 135.808444 0.000000 59854.015220 59989.823664 :RTO004: 4 23.399049 0.000000 439.210913 462.609963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175014 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379430 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379442 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007658 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000074 :DIS : CHARGE DISTANCE ( 0.0007658 for atom 1 spin 1) 0.0002072 :BIG check (qbig,qrms,qtot) 0.255D-03 0.271D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001497 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0004148 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.9619 Expected 0.0213 Next 0.0207 All 0.9633 :INFO : Bounds 0.547D-01 0.200D+00 0.483D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 4.308 RED 0.962 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.547D-01 0.207D-01 :DIRP : |BROYD|= 0.219D-04 |PRATT|= 0.136D-03 ANGLE= 59.0 DEGREES :DIRB : |BROYD|= 0.783D-04 |PRATT|= 0.961D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379442 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.250 0.000 0.000 175.250 partial forces :FOR003: 3.ATOM 1.773 0.000 0.000 1.773 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.250 partial forces :FCA003: 3.ATOM 0.000 0.000 1.773 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.250000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.773000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.65957 *10**21 V / m**2 V20 TOT/SRF= 0.57121 -0.03352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32979 0.00000 0.00000 -0.32979 0.00000 0.00000 0.00000 -0.32979 0.00000 0.00000 -0.32979 0.00000 0.00000 0.00000 0.65957 0.00000 0.00000 0.65957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78106 *10**21 V / m**2 V20 TOT/SRF= -2.40847 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39053 0.00000 0.00000 1.39053 0.00000 0.00000 0.00000 1.39053 0.00000 0.00000 1.39053 0.00000 0.00000 0.00000 -2.78106 0.00000 0.00000 -2.78106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83525 *10**21 V / m**2 V20 TOT/SRF= -1.58937 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91762 0.00000 0.00000 0.91762 0.00000 0.00000 0.00000 0.91762 0.00000 0.00000 0.91762 0.00000 0.00000 0.00000 -1.83525 0.00000 0.00000 -1.83525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.604 0.000 0.000 779.604 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.999 0.000 0.000 -141.999 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028246E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431463E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431463E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171042E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171042E-01 :DEN : DENSITY INTEGRALS = -11403.538998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45166 -0.76324 v5,v5c,v5x -0.36608 0.32801 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59167 v5,v5c,v5x 0.19303 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836489 -3.4836489 -3.4789409 -3.4789409 -3.4728925 :EIG00006: -3.4718769 -2.0988558 -2.0987891 -2.0979376 -2.0979091 :EIG00011: -2.0978162 -2.0978162 -2.0977623 -2.0977623 -2.0965641 :EIG00016: -2.0965565 -2.0872885 -2.0826882 -1.3188558 -1.2844686 :EIG00021: -0.7669562 -0.7669562 -0.7627284 -0.7592142 -0.7592142 :EIG00026: -0.7489095 -0.4059482 -0.3169391 0.0156020 0.0182410 :EIG00031: 0.0182410 0.0390972 0.1086234 0.1086234 0.1356420 :EIG00036: 0.1762307 0.2074829 0.2074829 0.2524676 0.2775684 :EIG00041: 0.2775684 0.3560695 0.3928504 0.3949973 0.4224212 :EIG00046: 0.4224212 0.4388636 0.5192067 0.6256061 0.6256061 :EIG00051: 0.6771164 0.6781901 0.7129170 0.7232618 0.8581549 :EIG00056: 0.8863053 0.9141327 0.9264560 0.9315254 0.9534373 :EIG00061: 0.9534373 0.9553330 0.9752225 0.9752225 1.0668283 :EIG00066: 1.0668283 1.0900285 1.1743739 1.2648218 1.2648218 :EIG00071: 1.2708133 1.3248021 1.4001397 1.4472903 1.4522881 :EIG00076: 1.4522881 1.4640505 1.4640505 1.5430231 1.6150248 :EIG00081: 1.6231881 1.7366754 1.7366754 1.7551856 1.8074300 :EIG00086: 1.8136780 1.8136780 1.8223200 1.8753457 1.9959397 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200642 0.240840 2.00000000 :BAN00039: 39 0.215632 0.297571 2.00000000 :BAN00040: 40 0.234449 0.297571 2.00000000 :BAN00041: 41 0.267166 0.324521 2.00000000 :BAN00042: 42 0.298375 0.357750 2.00000000 :BAN00043: 43 0.304984 0.394995 2.00000000 :BAN00044: 44 0.304984 0.399679 2.00000000 :BAN00045: 45 0.357611 0.422599 1.93155267 :BAN00046: 46 0.358792 0.422599 1.90205139 :BAN00047: 47 0.379335 0.521376 0.08631407 :BAN00048: 48 0.379335 0.534112 0.08008187 :BAN00049: 49 0.464549 0.625606 0.00000000 :BAN00050: 50 0.464549 0.625606 0.00000000 :BAN00051: 51 0.662038 0.781372 0.00000000 :BAN00052: 52 0.678190 0.807575 0.00000000 :BAN00053: 53 0.712917 0.835211 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50294 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1902 0.0269 2.1228 4.3115 0.0000 1.3035 1.2712 1.1739 2.4417 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3706 0.2147 6.1161 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.985948 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729321 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810203 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616259 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157949963 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378826319 Ry :2S 001: 2S -59.303377401 Ry :2PP001: 2P* -51.005565915 Ry :2P 001: 2P -50.088145095 Ry :3S 001: 3S -5.971957541 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.353 0.000 0.000 -604.353 :1S 002: 1S -860.201316943 Ry :2S 002: 2S -108.334398246 Ry :2PP002: 2P* -96.690857688 Ry :2P 002: 2P -94.003585598 Ry :3S 002: 3S -13.091725550 Ry :3PP002: 3P* -9.180696543 Ry :3P 002: 3P -8.811657097 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.771 0.000 0.000 143.771 :1S 003: 1S -1169.979393451 Ry :2S 003: 2S -157.590200879 Ry :2PP003: 2P* -143.328438316 Ry :2P 003: 2P -138.300430770 Ry :3S 003: 3S -23.588897711 Ry :3PP003: 3P* -18.410119343 Ry :3P 003: 3P -17.639351194 Ry :3DD003: 3D* -8.552524295 Ry :3D 003: 3D -8.418028440 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733478282 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946936 0.000000 14883.123729 14889.070666 :RTO002: 2 38.934185 0.000000 34991.547555 35030.481740 :RTO003: 3 135.808445 0.000000 59854.015220 59989.823665 :RTO004: 4 23.399048 0.000000 439.210912 462.609961 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846165 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379430 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379442 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000518 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0007629 for atom 1 spin 1) 0.0002062 :BIG check (qbig,qrms,qtot) 0.254D-03 0.270D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001484 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0004115 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9920 Expected 0.0207 Next 0.0058 All 0.9921 :INFO : Bounds 0.552D-01 0.200D+00 0.173D+02 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 4.335 RED 0.992 PRED 0.021 NEXT 0.006 :INFO : DMIXM and Projections 0.552D-01 0.579D-02 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.137D-03 ANGLE= 73.9 DEGREES :DIRB : |BROYD|= 0.538D-03 |PRATT|= 0.961D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379455 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.251 0.000 0.000 175.251 partial forces :FOR003: 3.ATOM 1.772 0.000 0.000 1.772 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.251 partial forces :FCA003: 3.ATOM 0.000 0.000 1.772 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.251000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.772000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.66536 *10**21 V / m**2 V20 TOT/SRF= 0.57622 -0.03352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33268 0.00000 0.00000 -0.33268 0.00000 0.00000 0.00000 -0.33268 0.00000 0.00000 -0.33268 0.00000 0.00000 0.00000 0.66536 0.00000 0.00000 0.66536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77928 *10**21 V / m**2 V20 TOT/SRF= -2.40693 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38964 0.00000 0.00000 1.38964 0.00000 0.00000 0.00000 1.38964 0.00000 0.00000 1.38964 0.00000 0.00000 0.00000 -2.77928 0.00000 0.00000 -2.77928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83595 *10**21 V / m**2 V20 TOT/SRF= -1.58998 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91797 0.00000 0.00000 0.91797 0.00000 0.00000 0.00000 0.91797 0.00000 0.00000 0.91797 0.00000 0.00000 0.00000 -1.83595 0.00000 0.00000 -1.83595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68004 *10**21 V / m**2 V20 TOT/SRF= 1.45496 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68004 0.00000 0.00000 1.68004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.630 0.000 0.000 779.630 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.033 0.000 0.000 -142.033 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431493E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431493E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638033E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638033E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :DEN : DENSITY INTEGRALS = -11403.539547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45165 -0.76324 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59166 v5,v5c,v5x 0.19303 0.78469 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836342 -3.4836342 -3.4789261 -3.4789261 -3.4729104 :EIG00006: -3.4718948 -2.0988576 -2.0987909 -2.0979395 -2.0979109 :EIG00011: -2.0978176 -2.0978176 -2.0977637 -2.0977637 -2.0965653 :EIG00016: -2.0965578 -2.0872850 -2.0826848 -1.3188503 -1.2844630 :EIG00021: -0.7669531 -0.7669531 -0.7627250 -0.7592112 -0.7592112 :EIG00026: -0.7489060 -0.4059523 -0.3169420 0.0156067 0.0182464 :EIG00031: 0.0182464 0.0391023 0.1086289 0.1086289 0.1356384 :EIG00036: 0.1762355 0.2074781 0.2074781 0.2524789 0.2775642 :EIG00041: 0.2775642 0.3560596 0.3928436 0.3950129 0.4224168 :EIG00046: 0.4224168 0.4388800 0.5192082 0.6256033 0.6256033 :EIG00051: 0.6771145 0.6781887 0.7129152 0.7232656 0.8581560 :EIG00056: 0.8863081 0.9141342 0.9264581 0.9315221 0.9534377 :EIG00061: 0.9534377 0.9553344 0.9752229 0.9752229 1.0668294 :EIG00066: 1.0668294 1.0900254 1.1743757 1.2648230 1.2648230 :EIG00071: 1.2708125 1.3248029 1.4001395 1.4472862 1.4522862 :EIG00076: 1.4522862 1.4640516 1.4640516 1.5430180 1.6150248 :EIG00081: 1.6231876 1.7366743 1.7366743 1.7551893 1.8074304 :EIG00086: 1.8136780 1.8136780 1.8223200 1.8753411 1.9959404 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200642 0.240840 2.00000000 :BAN00039: 39 0.215629 0.297567 2.00000000 :BAN00040: 40 0.234449 0.297567 2.00000000 :BAN00041: 41 0.267164 0.324526 2.00000000 :BAN00042: 42 0.298374 0.357740 2.00000000 :BAN00043: 43 0.304982 0.395011 2.00000000 :BAN00044: 44 0.304982 0.399673 2.00000000 :BAN00045: 45 0.357606 0.422595 1.93156475 :BAN00046: 46 0.358788 0.422595 1.90206185 :BAN00047: 47 0.379330 0.521376 0.08630831 :BAN00048: 48 0.379330 0.534115 0.08006509 :BAN00049: 49 0.464554 0.625603 0.00000000 :BAN00050: 50 0.464554 0.625603 0.00000000 :BAN00051: 51 0.662038 0.781371 0.00000000 :BAN00052: 52 0.678189 0.807574 0.00000000 :BAN00053: 53 0.712915 0.835213 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50294 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1902 0.0269 2.1228 4.3115 0.0000 1.3035 1.2711 1.1739 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3706 0.2147 6.1160 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.975771 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729400 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809975 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496676 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616290 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157829447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378818203 Ry :2S 001: 2S -59.303369648 Ry :2PP001: 2P* -51.005558084 Ry :2P 001: 2P -50.088137271 Ry :3S 001: 3S -5.971953157 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.316 0.000 0.000 -604.316 :1S 002: 1S -860.201315995 Ry :2S 002: 2S -108.334399242 Ry :2PP002: 2P* -96.690858453 Ry :2P 002: 2P -94.003586395 Ry :3S 002: 3S -13.091726883 Ry :3PP002: 3P* -9.180697887 Ry :3P 002: 3P -8.811658438 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.782 0.000 0.000 143.782 :1S 003: 1S -1169.979388703 Ry :2S 003: 2S -157.590196362 Ry :2PP003: 2P* -143.328433792 Ry :2P 003: 2P -138.300426248 Ry :3S 003: 3S -23.588893064 Ry :3PP003: 3P* -18.410114707 Ry :3P 003: 3P -17.639346564 Ry :3DD003: 3D* -8.552519709 Ry :3D 003: 3D -8.418023857 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733471046 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946966 0.000000 14883.123688 14889.070654 :RTO002: 2 38.934210 0.000000 34991.547928 35030.482138 :RTO003: 3 135.808397 0.000000 59854.015179 59989.823575 :RTO004: 4 23.399047 0.000000 439.210902 462.609949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536578 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175090 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379455 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000397 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0007173 for atom 1 spin 1) 0.0001912 :BIG check (qbig,qrms,qtot) 0.239D-03 0.254D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15053 DISTAN 0.0001421 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003877 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.9499 Expected 0.0058 Next 0.0062 All 0.9424 :INFO : Bounds 0.585D-01 0.200D+00 0.161D+02 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 4.359 RED 0.950 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.585D-01 0.620D-02 :DIRP : |BROYD|= 0.115D-04 |PRATT|= 0.140D-03 ANGLE= 35.2 DEGREES :DIRB : |BROYD|= 0.568D-04 |PRATT|= 0.961D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379457 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.314 0.000 0.000 175.314 partial forces :FOR003: 3.ATOM 1.749 0.000 0.000 1.749 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.314 partial forces :FCA003: 3.ATOM 0.000 0.000 1.749 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.314000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.749000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.66602 *10**21 V / m**2 V20 TOT/SRF= 0.57679 -0.03352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33301 0.00000 0.00000 -0.33301 0.00000 0.00000 0.00000 -0.33301 0.00000 0.00000 -0.33301 0.00000 0.00000 0.00000 0.66602 0.00000 0.00000 0.66602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77912 *10**21 V / m**2 V20 TOT/SRF= -2.40679 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38956 0.00000 0.00000 1.38956 0.00000 0.00000 0.00000 1.38956 0.00000 0.00000 1.38956 0.00000 0.00000 0.00000 -2.77912 0.00000 0.00000 -2.77912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83595 *10**21 V / m**2 V20 TOT/SRF= -1.58998 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91797 0.00000 0.00000 0.91797 0.00000 0.00000 0.00000 0.91797 0.00000 0.00000 0.91797 0.00000 0.00000 0.00000 -1.83595 0.00000 0.00000 -1.83595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68004 *10**21 V / m**2 V20 TOT/SRF= 1.45496 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68004 0.00000 0.00000 1.68004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.635 0.000 0.000 779.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.036 0.000 0.000 -142.036 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026928E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638033E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638033E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171032E-01 :DEN : DENSITY INTEGRALS = -11403.539606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45165 -0.76324 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59166 v5,v5c,v5x 0.19303 0.78469 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836321 -3.4836321 -3.4789240 -3.4789240 -3.4729120 :EIG00006: -3.4718964 -2.0988576 -2.0987910 -2.0979395 -2.0979110 :EIG00011: -2.0978176 -2.0978176 -2.0977637 -2.0977637 -2.0965653 :EIG00016: -2.0965578 -2.0872849 -2.0826847 -1.3188501 -1.2844628 :EIG00021: -0.7669530 -0.7669530 -0.7627248 -0.7592110 -0.7592110 :EIG00026: -0.7489059 -0.4059523 -0.3169421 0.0156070 0.0182467 :EIG00031: 0.0182467 0.0391025 0.1086291 0.1086291 0.1356383 :EIG00036: 0.1762364 0.2074779 0.2074779 0.2524806 0.2775641 :EIG00041: 0.2775641 0.3560588 0.3928431 0.3950151 0.4224167 :EIG00046: 0.4224167 0.4388823 0.5192085 0.6256032 0.6256032 :EIG00051: 0.6771143 0.6781886 0.7129150 0.7232664 0.8581560 :EIG00056: 0.8863083 0.9141343 0.9264582 0.9315219 0.9534378 :EIG00061: 0.9534378 0.9553345 0.9752229 0.9752229 1.0668294 :EIG00066: 1.0668294 1.0900250 1.1743760 1.2648231 1.2648231 :EIG00071: 1.2708125 1.3248030 1.4001397 1.4472859 1.4522861 :EIG00076: 1.4522861 1.4640517 1.4640517 1.5430177 1.6150248 :EIG00081: 1.6231876 1.7366742 1.7366742 1.7551897 1.8074304 :EIG00086: 1.8136781 1.8136781 1.8223200 1.8753406 1.9959405 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200643 0.240840 2.00000000 :BAN00039: 39 0.215629 0.297567 2.00000000 :BAN00040: 40 0.234450 0.297567 2.00000000 :BAN00041: 41 0.267164 0.324527 2.00000000 :BAN00042: 42 0.298374 0.357740 2.00000000 :BAN00043: 43 0.304982 0.395013 2.00000000 :BAN00044: 44 0.304982 0.399672 2.00000000 :BAN00045: 45 0.357605 0.422594 1.93156587 :BAN00046: 46 0.358788 0.422594 1.90206284 :BAN00047: 47 0.379330 0.521376 0.08630788 :BAN00048: 48 0.379330 0.534115 0.08006341 :BAN00049: 49 0.464554 0.625603 0.00000000 :BAN00050: 50 0.464554 0.625603 0.00000000 :BAN00051: 51 0.662038 0.781371 0.00000000 :BAN00052: 52 0.678189 0.807574 0.00000000 :BAN00053: 53 0.712915 0.835213 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90459 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50295 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054541 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1902 0.0269 2.1228 4.3115 0.0000 1.3035 1.2711 1.1738 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3706 0.2147 6.1160 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.974658 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729420 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809970 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496676 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616290 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157807756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378817176 Ry :2S 001: 2S -59.303368396 Ry :2PP001: 2P* -51.005556851 Ry :2P 001: 2P -50.088136037 Ry :3S 001: 3S -5.971952275 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.318 0.000 0.000 -604.318 :1S 002: 1S -860.201316123 Ry :2S 002: 2S -108.334399393 Ry :2PP002: 2P* -96.690858605 Ry :2P 002: 2P -94.003586547 Ry :3S 002: 3S -13.091726902 Ry :3PP002: 3P* -9.180697905 Ry :3P 002: 3P -8.811658453 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.784 0.000 0.000 143.784 :1S 003: 1S -1169.979388424 Ry :2S 003: 2S -157.590196103 Ry :2PP003: 2P* -143.328433530 Ry :2P 003: 2P -138.300425986 Ry :3S 003: 3S -23.588892842 Ry :3PP003: 3P* -18.410114485 Ry :3P 003: 3P -17.639346343 Ry :3DD003: 3D* -8.552519487 Ry :3D 003: 3D -8.418023635 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733470903 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946967 0.000000 14883.123679 14889.070646 :RTO002: 2 38.934208 0.000000 34991.547940 35030.482149 :RTO003: 3 135.808395 0.000000 59854.015176 59989.823571 :RTO004: 4 23.399048 0.000000 439.210902 462.609949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1846504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0536541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175102 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379457 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000391 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0007113 for atom 1 spin 1) 0.0001895 :BIG check (qbig,qrms,qtot) 0.237D-03 0.252D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15053 DISTAN 0.0001412 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003848 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 0.9930 Expected 0.0062 Next 0.0067 All 0.9927 :INFO : Bounds 0.590D-01 0.200D+00 0.149D+02 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.386 RED 0.993 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.590D-01 0.669D-02 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.141D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.962D-03 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1894023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175256 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379472 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.317 0.000 0.000 175.317 partial forces :FOR003: 3.ATOM 1.748 0.000 0.000 1.748 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.317 partial forces :FCA003: 3.ATOM 0.000 0.000 1.748 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.317000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.748000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.67858 *10**21 V / m**2 V20 TOT/SRF= 0.58766 -0.03347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33929 0.00000 0.00000 -0.33929 0.00000 0.00000 0.00000 -0.33929 0.00000 0.00000 -0.33929 0.00000 0.00000 0.00000 0.67858 0.00000 0.00000 0.67858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77657 *10**21 V / m**2 V20 TOT/SRF= -2.40458 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38829 0.00000 0.00000 1.38829 0.00000 0.00000 0.00000 1.38829 0.00000 0.00000 1.38829 0.00000 0.00000 0.00000 -2.77657 0.00000 0.00000 -2.77657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83562 *10**21 V / m**2 V20 TOT/SRF= -1.58969 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91781 0.00000 0.00000 0.91781 0.00000 0.00000 0.00000 0.91781 0.00000 0.00000 0.91781 0.00000 0.00000 0.00000 -1.83562 0.00000 0.00000 -1.83562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68003 *10**21 V / m**2 V20 TOT/SRF= 1.45495 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68003 0.00000 0.00000 1.68003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.685 0.000 0.000 779.685 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.048 0.000 0.000 -142.048 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638046E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638046E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171040E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171040E-01 :DEN : DENSITY INTEGRALS = -11403.540582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45161 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45161 -0.76325 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835947 -3.4835947 -3.4788865 -3.4788865 -3.4729407 :EIG00006: -3.4719252 -2.0988535 -2.0987868 -2.0979352 -2.0979067 :EIG00011: -2.0978134 -2.0978134 -2.0977596 -2.0977596 -2.0965613 :EIG00016: -2.0965538 -2.0872850 -2.0826848 -1.3188492 -1.2844618 :EIG00021: -0.7669529 -0.7669529 -0.7627256 -0.7592110 -0.7592110 :EIG00026: -0.7489067 -0.4059496 -0.3169397 0.0156089 0.0182477 :EIG00031: 0.0182477 0.0391034 0.1086301 0.1086301 0.1356392 :EIG00036: 0.1762552 0.2074765 0.2074765 0.2525149 0.2775649 :EIG00041: 0.2775649 0.3560452 0.3928336 0.3950566 0.4224165 :EIG00046: 0.4224165 0.4389240 0.5192136 0.6256028 0.6256028 :EIG00051: 0.6771105 0.6781886 0.7129104 0.7232819 0.8581555 :EIG00056: 0.8863085 0.9141347 0.9264578 0.9315197 0.9534415 :EIG00061: 0.9534415 0.9553343 0.9752222 0.9752222 1.0668306 :EIG00066: 1.0668306 1.0900189 1.1743801 1.2648258 1.2648258 :EIG00071: 1.2708151 1.3248026 1.4001450 1.4472838 1.4522868 :EIG00076: 1.4522868 1.4640528 1.4640528 1.5430169 1.6150259 :EIG00081: 1.6231875 1.7366733 1.7366733 1.7551948 1.8074306 :EIG00086: 1.8136804 1.8136804 1.8223177 1.8753337 1.9959418 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200653 0.240846 2.00000000 :BAN00039: 39 0.215630 0.297571 2.00000000 :BAN00040: 40 0.234458 0.297571 2.00000000 :BAN00041: 41 0.267169 0.324548 2.00000000 :BAN00042: 42 0.298381 0.357726 2.00000000 :BAN00043: 43 0.304983 0.395055 2.00000000 :BAN00044: 44 0.304983 0.399664 2.00000000 :BAN00045: 45 0.357602 0.422594 1.93158611 :BAN00046: 46 0.358786 0.422594 1.90207997 :BAN00047: 47 0.379329 0.521381 0.08630133 :BAN00048: 48 0.379329 0.534125 0.08003259 :BAN00049: 49 0.464573 0.625603 0.00000000 :BAN00050: 50 0.464573 0.625603 0.00000000 :BAN00051: 51 0.662034 0.781370 0.00000000 :BAN00052: 52 0.678189 0.807573 0.00000000 :BAN00053: 53 0.712910 0.835217 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90460 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50296 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3115 0.0000 1.3036 1.2708 1.1737 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2147 6.1160 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.954336 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818332 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.729760 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809962 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616282 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157350161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378803872 Ry :2S 001: 2S -59.303348821 Ry :2PP001: 2P* -51.005537933 Ry :2P 001: 2P -50.088117063 Ry :3S 001: 3S -5.971936065 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.360 0.000 0.000 -604.360 :1S 002: 1S -860.201314306 Ry :2S 002: 2S -108.334397388 Ry :2PP002: 2P* -96.690856684 Ry :2P 002: 2P -94.003584615 Ry :3S 002: 3S -13.091722742 Ry :3PP002: 3P* -9.180693732 Ry :3P 002: 3P -8.811654240 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.794 0.000 0.000 143.794 :1S 003: 1S -1169.979388014 Ry :2S 003: 2S -157.590195811 Ry :2PP003: 2P* -143.328433203 Ry :2P 003: 2P -138.300425665 Ry :3S 003: 3S -23.588892976 Ry :3PP003: 3P* -18.410114612 Ry :3P 003: 3P -17.639346476 Ry :3DD003: 3D* -8.552519591 Ry :3D 003: 3D -8.418023741 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733471730 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946973 0.000000 14883.123578 14889.070551 :RTO002: 2 38.934102 0.000000 34991.547970 35030.482072 :RTO003: 3 135.808413 0.000000 59854.015156 59989.823569 :RTO004: 4 23.399055 0.000000 439.210905 462.609960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535891 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175236 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379432 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1894023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531528 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175256 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379472 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0006170 for atom 1 spin 1) 0.0001641 :BIG check (qbig,qrms,qtot) 0.206D-03 0.218D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001217 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003338 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.548D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 0.8648 Expected 0.0067 Next 0.0440 All 0.8672 :INFO : Bounds 0.680D-01 0.200D+00 0.227D+01 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 5.476 RED 0.865 PRED 0.007 NEXT 0.044 :INFO : DMIXM and Projections 0.680D-01 0.440D-01 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.175D-03 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.709D-02 |PRATT|= 0.967D-03 ANGLE= 22.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531877 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.325 0.000 0.000 175.325 partial forces :FOR003: 3.ATOM 1.746 0.000 0.000 1.746 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.325 partial forces :FCA003: 3.ATOM 0.000 0.000 1.746 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.325000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.746000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.76050 *10**21 V / m**2 V20 TOT/SRF= 0.65862 -0.03314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38025 0.00000 0.00000 -0.38025 0.00000 0.00000 0.00000 -0.38025 0.00000 0.00000 -0.38025 0.00000 0.00000 0.00000 0.76050 0.00000 0.00000 0.76050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76036 *10**21 V / m**2 V20 TOT/SRF= -2.39054 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38018 0.00000 0.00000 1.38018 0.00000 0.00000 0.00000 1.38018 0.00000 0.00000 1.38018 0.00000 0.00000 0.00000 -2.76036 0.00000 0.00000 -2.76036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83420 *10**21 V / m**2 V20 TOT/SRF= -1.58846 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91710 0.00000 0.00000 0.91710 0.00000 0.00000 0.00000 0.91710 0.00000 0.00000 0.91710 0.00000 0.00000 0.00000 -1.83420 0.00000 0.00000 -1.83420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.67995 *10**21 V / m**2 V20 TOT/SRF= 1.45488 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67995 0.00000 0.00000 1.67995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.994 0.000 0.000 779.994 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.117 0.000 0.000 -142.117 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027990E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027990E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437277E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638134E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171089E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171089E-01 :DEN : DENSITY INTEGRALS = -11403.547104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45138 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21466 -0.45138 -0.76328 v5,v5c,v5x -0.36606 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833547 -3.4833547 -3.4786458 -3.4786458 -3.4731323 :EIG00006: -3.4721169 -2.0988264 -2.0987597 -2.0979075 -2.0978789 :EIG00011: -2.0977859 -2.0977859 -2.0977321 -2.0977321 -2.0965346 :EIG00016: -2.0965270 -2.0872842 -2.0826842 -1.3188390 -1.2844515 :EIG00021: -0.7669512 -0.7669512 -0.7627286 -0.7592095 -0.7592095 :EIG00026: -0.7489094 -0.4059348 -0.3169262 0.0156246 0.0182580 :EIG00031: 0.0182580 0.0391131 0.1086402 0.1086402 0.1356430 :EIG00036: 0.1763750 0.2074644 0.2074644 0.2527337 0.2775670 :EIG00041: 0.2775670 0.3559531 0.3927696 0.3953227 0.4224118 :EIG00046: 0.4224118 0.4391915 0.5192463 0.6255979 0.6255979 :EIG00051: 0.6770850 0.6781876 0.7128806 0.7233807 0.8581527 :EIG00056: 0.8863112 0.9141385 0.9264567 0.9315037 0.9534649 :EIG00061: 0.9534649 0.9553340 0.9752180 0.9752180 1.0668383 :EIG00066: 1.0668383 1.0899789 1.1744067 1.2648431 1.2648431 :EIG00071: 1.2708308 1.3248006 1.4001780 1.4472681 1.4522897 :EIG00076: 1.4522897 1.4640607 1.4640607 1.5430092 1.6150325 :EIG00081: 1.6231871 1.7366673 1.7366673 1.7552286 1.8074317 :EIG00086: 1.8136952 1.8136952 1.8223036 1.8752874 1.9959506 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200718 0.240884 2.00000000 :BAN00039: 39 0.215638 0.297589 2.00000000 :BAN00040: 40 0.234511 0.297589 2.00000000 :BAN00041: 41 0.267202 0.324679 2.00000000 :BAN00042: 42 0.298425 0.357636 2.00000000 :BAN00043: 43 0.304989 0.395321 2.00000000 :BAN00044: 44 0.304989 0.399605 2.00000000 :BAN00045: 45 0.357575 0.422590 1.93172537 :BAN00046: 46 0.358776 0.422590 1.90219537 :BAN00047: 47 0.379315 0.521411 0.08625961 :BAN00048: 48 0.379315 0.534186 0.07982869 :BAN00049: 49 0.464688 0.625598 0.00000000 :BAN00050: 50 0.464688 0.625598 0.00000000 :BAN00051: 51 0.662013 0.781365 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712881 0.835241 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50304 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1897 0.0269 2.1228 4.3115 0.0000 1.3044 1.2693 1.1727 2.4433 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3706 0.2148 6.1155 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.821841 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5467 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2171 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.731777 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809794 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496680 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1710 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616264 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.154408386 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6196703889 = 26.2360090741 sum_i Sigma_oo(i)*n(i)/2= 82.3086172614 *n/2= 82.2832438595 :EORB -0.685532715954 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378716375 Ry :2S 001: 2S -59.303223931 Ry :2PP001: 2P* -51.005416916 Ry :2P 001: 2P -50.087995718 Ry :3S 001: 3S -5.971834525 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.589 0.000 0.000 -604.589 :1S 002: 1S -860.201296500 Ry :2S 002: 2S -108.334380392 Ry :2PP002: 2P* -96.690839908 Ry :2P 002: 2P -94.003567811 Ry :3S 002: 3S -13.091695001 Ry :3PP002: 3P* -9.180665940 Ry :3P 002: 3P -8.811626241 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.841 0.000 0.000 143.841 :1S 003: 1S -1169.979383675 Ry :2S 003: 2S -157.590192156 Ry :2PP003: 2P* -143.328429367 Ry :2P 003: 2P -138.300421859 Ry :3S 003: 3S -23.588891566 Ry :3PP003: 3P* -18.410113165 Ry :3P 003: 3P -17.639345065 Ry :3DD003: 3D* -8.552518038 Ry :3D 003: 3D -8.418022202 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733469102 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947027 0.000000 14883.122921 14889.069948 :RTO002: 2 38.933430 0.000000 34991.548272 35030.481702 :RTO003: 3 135.808516 0.000000 59854.015023 59989.823539 :RTO004: 4 23.399088 0.000000 439.210919 462.610007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379568 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531877 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000210 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000046 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000195 :DIS : CHARGE DISTANCE ( 0.0000298 for atom 2 spin 1) 0.0000187 :BIG check (qbig,qrms,qtot) 0.994D-05 0.147D-04 0.187D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15036 DISTAN 0.0000150 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000109 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 0.0900 Expected 0.0440 Next 0.9885 All 0.0378 :INFO : Bounds 0.136D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.787 RED 0.090 PRED 0.044 NEXT 0.989 :INFO : DMIXM and Projections 0.101D+00 0.989D+00 :DIRP : |BROYD|= 0.323D-04 |PRATT|= 0.280D-04 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.659D-04 |PRATT|= 0.542D-04 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531869 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.405 0.000 0.000 175.405 partial forces :FOR003: 3.ATOM 1.724 0.000 0.000 1.724 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.405 partial forces :FCA003: 3.ATOM 0.000 0.000 1.724 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.405000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.724000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.76117 *10**21 V / m**2 V20 TOT/SRF= 0.65919 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38058 0.00000 0.00000 -0.38058 0.00000 0.00000 0.00000 -0.38058 0.00000 0.00000 -0.38058 0.00000 0.00000 0.00000 0.76117 0.00000 0.00000 0.76117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76060 *10**21 V / m**2 V20 TOT/SRF= -2.39075 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38030 0.00000 0.00000 1.38030 0.00000 0.00000 0.00000 1.38030 0.00000 0.00000 1.38030 0.00000 0.00000 0.00000 -2.76060 0.00000 0.00000 -2.76060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83440 *10**21 V / m**2 V20 TOT/SRF= -1.58864 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91720 0.00000 0.00000 0.91720 0.00000 0.00000 0.00000 0.91720 0.00000 0.00000 0.91720 0.00000 0.00000 0.00000 -1.83440 0.00000 0.00000 -1.83440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67996 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67996 0.00000 0.00000 1.67996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.026 0.000 0.000 780.026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.121 0.000 0.000 -142.121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028205E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437314E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437314E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638128E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638128E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171090E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171090E-01 :DEN : DENSITY INTEGRALS = -11403.547326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45138 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21466 -0.45138 -0.76328 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833556 -3.4833556 -3.4786467 -3.4786467 -3.4731343 :EIG00006: -3.4721189 -2.0988252 -2.0987586 -2.0979063 -2.0978777 :EIG00011: -2.0977848 -2.0977848 -2.0977310 -2.0977310 -2.0965334 :EIG00016: -2.0965259 -2.0872831 -2.0826831 -1.3188358 -1.2844481 :EIG00021: -0.7669502 -0.7669502 -0.7627274 -0.7592085 -0.7592085 :EIG00026: -0.7489082 -0.4059362 -0.3169271 0.0156271 0.0182610 :EIG00031: 0.0182610 0.0391160 0.1086434 0.1086434 0.1356419 :EIG00036: 0.1763741 0.2074629 0.2074629 0.2527323 0.2775655 :EIG00041: 0.2775655 0.3559515 0.3927685 0.3953216 0.4224103 :EIG00046: 0.4224103 0.4391905 0.5192462 0.6255971 0.6255971 :EIG00051: 0.6770850 0.6781874 0.7128809 0.7233799 0.8581531 :EIG00056: 0.8863121 0.9141392 0.9264575 0.9315030 0.9534647 :EIG00061: 0.9534647 0.9553347 0.9752184 0.9752184 1.0668388 :EIG00066: 1.0668388 1.0899790 1.1744068 1.2648432 1.2648432 :EIG00071: 1.2708305 1.3248012 1.4001773 1.4472673 1.4522890 :EIG00076: 1.4522890 1.4640613 1.4640613 1.5430079 1.6150324 :EIG00081: 1.6231873 1.7366673 1.7366673 1.7552292 1.8074319 :EIG00086: 1.8136950 1.8136950 1.8223037 1.8752870 1.9959509 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200717 0.240883 2.00000000 :BAN00039: 39 0.215637 0.297588 2.00000000 :BAN00040: 40 0.234510 0.297588 2.00000000 :BAN00041: 41 0.267200 0.324678 2.00000000 :BAN00042: 42 0.298423 0.357634 2.00000000 :BAN00043: 43 0.304988 0.395320 2.00000000 :BAN00044: 44 0.304988 0.399604 2.00000000 :BAN00045: 45 0.357573 0.422588 1.93172449 :BAN00046: 46 0.358774 0.422588 1.90219360 :BAN00047: 47 0.379313 0.521411 0.08625640 :BAN00048: 48 0.379313 0.534185 0.07982551 :BAN00049: 49 0.464687 0.625597 0.00000000 :BAN00050: 50 0.464687 0.625597 0.00000000 :BAN00051: 51 0.662013 0.781364 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712881 0.835240 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2713 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.791498 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742170 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807894 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496676 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616225 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.153806553 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378715907 Ry :2S 001: 2S -59.303224092 Ry :2PP001: 2P* -51.005416993 Ry :2P 001: 2P -50.087995803 Ry :3S 001: 3S -5.971835729 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.607 0.000 0.000 -604.607 :1S 002: 1S -860.201291326 Ry :2S 002: 2S -108.334376230 Ry :2PP002: 2P* -96.690835549 Ry :2P 002: 2P -94.003563478 Ry :3S 002: 3S -13.091693672 Ry :3PP002: 3P* -9.180664637 Ry :3P 002: 3P -8.811624992 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.841 0.000 0.000 143.841 :1S 003: 1S -1169.979383029 Ry :2S 003: 2S -157.590191362 Ry :2PP003: 2P* -143.328428603 Ry :2P 003: 2P -138.300421090 Ry :3S 003: 3S -23.588890495 Ry :3PP003: 3P* -18.410112099 Ry :3P 003: 3P -17.639343995 Ry :3DD003: 3D* -8.552516982 Ry :3D 003: 3D -8.418021144 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733463124 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947151 0.000000 14883.122905 14889.070056 :RTO002: 2 38.933023 0.000000 34991.548161 35030.481184 :RTO003: 3 135.808733 0.000000 59854.015037 59989.823770 :RTO004: 4 23.399062 0.000000 439.210916 462.609978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527287 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178049 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379754 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531869 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0003583 for atom 1 spin 1) 0.0001418 :BIG check (qbig,qrms,qtot) 0.119D-03 0.142D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15035 DISTAN 0.0001300 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002840 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 19.3569 Expected 0.9885 Next 0.0435 All 22.7309 :INFO : Bounds 0.506D-01 0.200D+00 0.230D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.731 RED 19.357 PRED 0.989 NEXT 0.044 :INFO : DMIXM and Projections 0.506D-01 0.435D-01 :DIRP : |BROYD|= 0.161D-04 |PRATT|= 0.120D-03 ANGLE= 101.6 DEGREES :DIRB : |BROYD|= 0.295D-04 |PRATT|= 0.614D-03 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531873 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.419 0.000 0.000 175.419 partial forces :FOR003: 3.ATOM 1.720 0.000 0.000 1.720 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.419 partial forces :FCA003: 3.ATOM 0.000 0.000 1.720 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.419000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.720000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.76098 *10**21 V / m**2 V20 TOT/SRF= 0.65903 -0.03315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38049 0.00000 0.00000 -0.38049 0.00000 0.00000 0.00000 -0.38049 0.00000 0.00000 -0.38049 0.00000 0.00000 0.00000 0.76098 0.00000 0.00000 0.76098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76045 *10**21 V / m**2 V20 TOT/SRF= -2.39062 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38023 0.00000 0.00000 1.38023 0.00000 0.00000 0.00000 1.38023 0.00000 0.00000 1.38023 0.00000 0.00000 0.00000 -2.76045 0.00000 0.00000 -2.76045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83429 *10**21 V / m**2 V20 TOT/SRF= -1.58854 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91715 0.00000 0.00000 0.91715 0.00000 0.00000 0.00000 0.91715 0.00000 0.00000 0.91715 0.00000 0.00000 0.00000 -1.83429 0.00000 0.00000 -1.83429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67995 *10**21 V / m**2 V20 TOT/SRF= 1.45488 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67995 0.00000 0.00000 1.67995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.008 0.000 0.000 780.008 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.118 0.000 0.000 -142.118 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437306E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638131E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171090E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171090E-01 :DEN : DENSITY INTEGRALS = -11403.547225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45138 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21466 -0.45138 -0.76328 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833547 -3.4833547 -3.4786458 -3.4786458 -3.4731336 :EIG00006: -3.4721182 -2.0988256 -2.0987590 -2.0979067 -2.0978781 :EIG00011: -2.0977852 -2.0977852 -2.0977314 -2.0977314 -2.0965338 :EIG00016: -2.0965263 -2.0872838 -2.0826837 -1.3188375 -1.2844499 :EIG00021: -0.7669508 -0.7669508 -0.7627281 -0.7592091 -0.7592091 :EIG00026: -0.7489089 -0.4059354 -0.3169266 0.0156258 0.0182594 :EIG00031: 0.0182594 0.0391145 0.1086417 0.1086417 0.1356425 :EIG00036: 0.1763748 0.2074637 0.2074637 0.2527335 0.2775664 :EIG00041: 0.2775664 0.3559522 0.3927690 0.3953227 0.4224111 :EIG00046: 0.4224111 0.4391915 0.5192463 0.6255976 0.6255976 :EIG00051: 0.6770850 0.6781875 0.7128807 0.7233805 0.8581529 :EIG00056: 0.8863116 0.9141388 0.9264570 0.9315033 0.9534648 :EIG00061: 0.9534648 0.9553343 0.9752181 0.9752181 1.0668386 :EIG00066: 1.0668386 1.0899789 1.1744068 1.2648432 1.2648432 :EIG00071: 1.2708307 1.3248009 1.4001778 1.4472677 1.4522894 :EIG00076: 1.4522894 1.4640610 1.4640610 1.5430086 1.6150325 :EIG00081: 1.6231872 1.7366673 1.7366673 1.7552289 1.8074318 :EIG00086: 1.8136951 1.8136951 1.8223036 1.8752871 1.9959508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200718 0.240883 2.00000000 :BAN00039: 39 0.215637 0.297588 2.00000000 :BAN00040: 40 0.234511 0.297588 2.00000000 :BAN00041: 41 0.267201 0.324679 2.00000000 :BAN00042: 42 0.298424 0.357635 2.00000000 :BAN00043: 43 0.304988 0.395321 2.00000000 :BAN00044: 44 0.304988 0.399604 2.00000000 :BAN00045: 45 0.357574 0.422589 1.93172401 :BAN00046: 46 0.358775 0.422589 1.90219316 :BAN00047: 47 0.379314 0.521411 0.08625690 :BAN00048: 48 0.379314 0.534186 0.07982593 :BAN00049: 49 0.464688 0.625598 0.00000000 :BAN00050: 50 0.464688 0.625598 0.00000000 :BAN00051: 51 0.662013 0.781365 0.00000000 :BAN00052: 52 0.678188 0.807569 0.00000000 :BAN00053: 53 0.712881 0.835241 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2713 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.791469 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742178 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807908 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496677 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616212 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.153818142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378716129 Ry :2S 001: 2S -59.303223874 Ry :2PP001: 2P* -51.005416832 Ry :2P 001: 2P -50.087995637 Ry :3S 001: 3S -5.971834917 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.597 0.000 0.000 -604.597 :1S 002: 1S -860.201293740 Ry :2S 002: 2S -108.334378136 Ry :2PP002: 2P* -96.690837554 Ry :2P 002: 2P -94.003565469 Ry :3S 002: 3S -13.091694155 Ry :3PP002: 3P* -9.180665107 Ry :3P 002: 3P -8.811625435 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.840 0.000 0.000 143.840 :1S 003: 1S -1169.979383476 Ry :2S 003: 2S -157.590191877 Ry :2PP003: 2P* -143.328429104 Ry :2P 003: 2P -138.300421593 Ry :3S 003: 3S -23.588891141 Ry :3PP003: 3P* -18.410112742 Ry :3P 003: 3P -17.639344640 Ry :3DD003: 3D* -8.552517620 Ry :3D 003: 3D -8.418021783 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733466202 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947145 0.000000 14883.122915 14889.070060 :RTO002: 2 38.933019 0.000000 34991.548215 35030.481234 :RTO003: 3 135.808738 0.000000 59854.015032 59989.823770 :RTO004: 4 23.399068 0.000000 439.210917 462.609985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178057 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379757 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531873 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001798 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0003607 for atom 1 spin 1) 0.0001432 :BIG check (qbig,qrms,qtot) 0.120D-03 0.143D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15036 DISTAN 0.0001301 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002842 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 1.0010 Expected 0.0435 Next 0.0240 All 1.0008 :INFO : Bounds 0.505D-01 0.200D+00 0.417D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.678 RED 1.001 PRED 0.044 NEXT 0.024 :INFO : DMIXM and Projections 0.505D-01 0.240D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.119D-03 ANGLE= 76.6 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.614D-03 ANGLE= 82.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176108 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379574 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.411 0.000 0.000 175.411 partial forces :FOR003: 3.ATOM 1.722 0.000 0.000 1.722 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.411 partial forces :FCA003: 3.ATOM 0.000 0.000 1.722 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.411000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.722000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.76259 *10**21 V / m**2 V20 TOT/SRF= 0.66042 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38130 0.00000 0.00000 -0.38130 0.00000 0.00000 0.00000 -0.38130 0.00000 0.00000 -0.38130 0.00000 0.00000 0.00000 0.76259 0.00000 0.00000 0.76259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76150 *10**21 V / m**2 V20 TOT/SRF= -2.39153 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38075 0.00000 0.00000 1.38075 0.00000 0.00000 0.00000 1.38075 0.00000 0.00000 1.38075 0.00000 0.00000 0.00000 -2.76150 0.00000 0.00000 -2.76150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83509 *10**21 V / m**2 V20 TOT/SRF= -1.58924 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91755 0.00000 0.00000 0.91755 0.00000 0.00000 0.00000 0.91755 0.00000 0.00000 0.91755 0.00000 0.00000 0.00000 -1.83509 0.00000 0.00000 -1.83509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67999 *10**21 V / m**2 V20 TOT/SRF= 1.45491 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 -0.83999 0.00000 0.00000 -0.83999 0.00000 0.00000 0.00000 1.67999 0.00000 0.00000 1.67999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.110 0.000 0.000 780.110 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.125 0.000 0.000 -142.125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028862E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437387E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437387E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638108E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638108E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :DEN : DENSITY INTEGRALS = -11403.548019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45139 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45139 -0.76328 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833576 -3.4833576 -3.4786487 -3.4786487 -3.4731366 :EIG00006: -3.4721212 -2.0988226 -2.0987560 -2.0979037 -2.0978752 :EIG00011: -2.0977824 -2.0977824 -2.0977285 -2.0977285 -2.0965310 :EIG00016: -2.0965235 -2.0872800 -2.0826800 -1.3188271 -1.2844391 :EIG00021: -0.7669473 -0.7669473 -0.7627240 -0.7592057 -0.7592057 :EIG00026: -0.7489048 -0.4059401 -0.3169300 0.0156339 0.0182691 :EIG00031: 0.0182691 0.0391241 0.1086521 0.1086521 0.1356390 :EIG00036: 0.1763714 0.2074598 0.2074598 0.2527285 0.2775620 :EIG00041: 0.2775620 0.3559492 0.3927669 0.3953188 0.4224072 :EIG00046: 0.4224072 0.4391877 0.5192459 0.6255955 0.6255955 :EIG00051: 0.6770852 0.6781870 0.7128820 0.7233776 0.8581545 :EIG00056: 0.8863148 0.9141412 0.9264597 0.9315012 0.9534639 :EIG00061: 0.9534639 0.9553368 0.9752194 0.9752194 1.0668401 :EIG00066: 1.0668401 1.0899794 1.1744072 1.2648432 1.2648432 :EIG00071: 1.2708296 1.3248029 1.4001756 1.4472651 1.4522872 :EIG00076: 1.4522872 1.4640627 1.4640627 1.5430044 1.6150322 :EIG00081: 1.6231878 1.7366673 1.7366673 1.7552310 1.8074323 :EIG00086: 1.8136946 1.8136946 1.8223044 1.8752862 1.9959515 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200714 0.240880 2.00000000 :BAN00039: 39 0.215633 0.297584 2.00000000 :BAN00040: 40 0.234507 0.297584 2.00000000 :BAN00041: 41 0.267197 0.324674 2.00000000 :BAN00042: 42 0.298420 0.357632 2.00000000 :BAN00043: 43 0.304986 0.395317 2.00000000 :BAN00044: 44 0.304986 0.399602 2.00000000 :BAN00045: 45 0.357571 0.422585 1.93172652 :BAN00046: 46 0.358772 0.422585 1.90219582 :BAN00047: 47 0.379310 0.521409 0.08625400 :BAN00048: 48 0.379310 0.534184 0.07982366 :BAN00049: 49 0.464684 0.625596 0.00000000 :BAN00050: 50 0.464684 0.625596 0.00000000 :BAN00051: 51 0.662014 0.781364 0.00000000 :BAN00052: 52 0.678187 0.807568 0.00000000 :BAN00053: 53 0.712882 0.835240 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90465 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053625 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2713 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.791301 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742193 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807831 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616290 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.153685214 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378710824 Ry :2S 001: 2S -59.303221617 Ry :2PP001: 2P* -51.005414165 Ry :2P 001: 2P -50.087993008 Ry :3S 001: 3S -5.971837525 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.652 0.000 0.000 -604.652 :1S 002: 1S -860.201277396 Ry :2S 002: 2S -108.334365179 Ry :2PP002: 2P* -96.690823935 Ry :2P 002: 2P -94.003551939 Ry :3S 002: 3S -13.091690699 Ry :3PP002: 3P* -9.180661735 Ry :3P 002: 3P -8.811622246 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.836 0.000 0.000 143.836 :1S 003: 1S -1169.979380971 Ry :2S 003: 2S -157.590188889 Ry :2PP003: 2P* -143.328426217 Ry :2P 003: 2P -138.300418690 Ry :3S 003: 3S -23.588887249 Ry :3PP003: 3P* -18.410108867 Ry :3P 003: 3P -17.639340753 Ry :3DD003: 3D* -8.552513782 Ry :3D 003: 3D -8.418017940 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733446840 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947179 0.000000 14883.122825 14889.070005 :RTO002: 2 38.933042 0.000000 34991.547844 35030.480886 :RTO003: 3 135.808714 0.000000 59854.015069 59989.823783 :RTO004: 4 23.399031 0.000000 439.210905 462.609936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178047 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176108 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379574 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003585 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001832 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0003585 for atom 1 spin 1) 0.0001399 :BIG check (qbig,qrms,qtot) 0.120D-03 0.142D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15034 DISTAN 0.0001291 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002837 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.9949 Expected 0.0240 Next 0.0150 All 0.9980 :INFO : Bounds 0.506D-01 0.200D+00 0.667D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.630 RED 0.995 PRED 0.024 NEXT 0.015 :INFO : DMIXM and Projections 0.506D-01 0.150D-01 :DIRP : |BROYD|= 0.304D-04 |PRATT|= 0.117D-03 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.542D-04 |PRATT|= 0.614D-03 ANGLE= 97.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891445 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176093 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724021 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.458 0.000 0.000 175.458 partial forces :FOR003: 3.ATOM 1.711 0.000 0.000 1.711 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.458 partial forces :FCA003: 3.ATOM 0.000 0.000 1.711 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.458000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.711000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.76253 *10**21 V / m**2 V20 TOT/SRF= 0.66037 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38127 0.00000 0.00000 -0.38127 0.00000 0.00000 0.00000 -0.38127 0.00000 0.00000 -0.38127 0.00000 0.00000 0.00000 0.76253 0.00000 0.00000 0.76253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76185 *10**21 V / m**2 V20 TOT/SRF= -2.39183 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38092 0.00000 0.00000 1.38092 0.00000 0.00000 0.00000 1.38092 0.00000 0.00000 1.38092 0.00000 0.00000 0.00000 -2.76185 0.00000 0.00000 -2.76185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83534 *10**21 V / m**2 V20 TOT/SRF= -1.58945 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91767 0.00000 0.00000 0.91767 0.00000 0.00000 0.00000 0.91767 0.00000 0.00000 0.91767 0.00000 0.00000 0.00000 -1.83534 0.00000 0.00000 -1.83534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68000 *10**21 V / m**2 V20 TOT/SRF= 1.45492 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 1.68000 0.00000 0.00000 1.68000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.098 0.000 0.000 780.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.109 0.000 0.000 -142.109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437363E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437363E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638100E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :DEN : DENSITY INTEGRALS = -11403.548186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45139 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45139 -0.76328 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833573 -3.4833573 -3.4786484 -3.4786484 -3.4731338 :EIG00006: -3.4721184 -2.0988221 -2.0987555 -2.0979032 -2.0978747 :EIG00011: -2.0977819 -2.0977819 -2.0977281 -2.0977281 -2.0965306 :EIG00016: -2.0965231 -2.0872798 -2.0826798 -1.3188267 -1.2844387 :EIG00021: -0.7669472 -0.7669472 -0.7627236 -0.7592056 -0.7592056 :EIG00026: -0.7489043 -0.4059405 -0.3169303 0.0156341 0.0182695 :EIG00031: 0.0182695 0.0391244 0.1086526 0.1086526 0.1356390 :EIG00036: 0.1763710 0.2074605 0.2074605 0.2527282 0.2775622 :EIG00041: 0.2775622 0.3559509 0.3927682 0.3953186 0.4224081 :EIG00046: 0.4224081 0.4391876 0.5192458 0.6255961 0.6255961 :EIG00051: 0.6770856 0.6781870 0.7128824 0.7233775 0.8581547 :EIG00056: 0.8863149 0.9141412 0.9264598 0.9315015 0.9534637 :EIG00061: 0.9534637 0.9553369 0.9752196 0.9752196 1.0668402 :EIG00066: 1.0668402 1.0899798 1.1744070 1.2648430 1.2648430 :EIG00071: 1.2708295 1.3248030 1.4001756 1.4472651 1.4522872 :EIG00076: 1.4522872 1.4640627 1.4640627 1.5430043 1.6150324 :EIG00081: 1.6231879 1.7366673 1.7366673 1.7552310 1.8074322 :EIG00086: 1.8136945 1.8136945 1.8223045 1.8752867 1.9959514 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200714 0.240880 2.00000000 :BAN00039: 39 0.215634 0.297583 2.00000000 :BAN00040: 40 0.234507 0.297583 2.00000000 :BAN00041: 41 0.267197 0.324675 2.00000000 :BAN00042: 42 0.298420 0.357634 2.00000000 :BAN00043: 43 0.304986 0.395317 2.00000000 :BAN00044: 44 0.304986 0.399604 2.00000000 :BAN00045: 45 0.357572 0.422586 1.93172513 :BAN00046: 46 0.358773 0.422586 1.90219505 :BAN00047: 47 0.379311 0.521410 0.08625427 :BAN00048: 48 0.379311 0.534184 0.07982554 :BAN00049: 49 0.464684 0.625596 0.00000000 :BAN00050: 50 0.464684 0.625596 0.00000000 :BAN00051: 51 0.662014 0.781364 0.00000000 :BAN00052: 52 0.678187 0.807568 0.00000000 :BAN00053: 53 0.712882 0.835240 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90465 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2714 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.792057 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742256 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807809 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616291 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.153644745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378707341 Ry :2S 001: 2S -59.303219212 Ry :2PP001: 2P* -51.005411624 Ry :2P 001: 2P -50.087990479 Ry :3S 001: 3S -5.971836332 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.642 0.000 0.000 -604.642 :1S 002: 1S -860.201274648 Ry :2S 002: 2S -108.334363041 Ry :2PP002: 2P* -96.690821681 Ry :2P 002: 2P -94.003549700 Ry :3S 002: 3S -13.091690168 Ry :3PP002: 3P* -9.180661218 Ry :3P 002: 3P -8.811621759 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.821 0.000 0.000 143.821 :1S 003: 1S -1169.979381074 Ry :2S 003: 2S -157.590188877 Ry :2PP003: 2P* -143.328426232 Ry :2P 003: 2P -138.300418700 Ry :3S 003: 3S -23.588886988 Ry :3PP003: 3P* -18.410108612 Ry :3P 003: 3P -17.639340494 Ry :3DD003: 3D* -8.552513538 Ry :3D 003: 3D -8.418017696 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733445213 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947179 0.000000 14883.122804 14889.069983 :RTO002: 2 38.933051 0.000000 34991.547789 35030.480841 :RTO003: 3 135.808713 0.000000 59854.015075 59989.823789 :RTO004: 4 23.399028 0.000000 439.210903 462.609931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178075 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379746 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891445 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176093 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000135 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0003661 for atom 1 spin 1) 0.0001430 :BIG check (qbig,qrms,qtot) 0.122D-03 0.146D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15034 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002844 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 1.0024 Expected 0.0150 Next 0.0145 All 1.0024 :INFO : Bounds 0.505D-01 0.200D+00 0.692D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.583 RED 1.002 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.505D-01 0.145D-01 :DIRP : |BROYD|= 0.452D-05 |PRATT|= 0.116D-03 ANGLE= 104.2 DEGREES :DIRB : |BROYD|= 0.831D-05 |PRATT|= 0.613D-03 ANGLE= 117.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891446 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531873 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966740 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.456 0.000 0.000 175.456 partial forces :FOR003: 3.ATOM 1.712 0.000 0.000 1.712 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.456 partial forces :FCA003: 3.ATOM 0.000 0.000 1.712 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.456000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.712000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.76256 *10**21 V / m**2 V20 TOT/SRF= 0.66040 -0.03316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38128 0.00000 0.00000 -0.38128 0.00000 0.00000 0.00000 -0.38128 0.00000 0.00000 -0.38128 0.00000 0.00000 0.00000 0.76256 0.00000 0.00000 0.76256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76189 *10**21 V / m**2 V20 TOT/SRF= -2.39187 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38095 0.00000 0.00000 1.38095 0.00000 0.00000 0.00000 1.38095 0.00000 0.00000 1.38095 0.00000 0.00000 0.00000 -2.76189 0.00000 0.00000 -2.76189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83539 *10**21 V / m**2 V20 TOT/SRF= -1.58950 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91770 0.00000 0.00000 0.91770 0.00000 0.00000 0.00000 0.91770 0.00000 0.00000 0.91770 0.00000 0.00000 0.00000 -1.83539 0.00000 0.00000 -1.83539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68000 *10**21 V / m**2 V20 TOT/SRF= 1.45492 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 -0.84000 0.00000 0.00000 -0.84000 0.00000 0.00000 0.00000 1.68000 0.00000 0.00000 1.68000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.090 0.000 0.000 780.090 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.104 0.000 0.000 -142.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437354E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638099E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638099E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171091E-01 :DEN : DENSITY INTEGRALS = -11403.548186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45139 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45139 -0.76328 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833571 -3.4833571 -3.4786482 -3.4786482 -3.4731335 :EIG00006: -3.4721181 -2.0988221 -2.0987555 -2.0979032 -2.0978747 :EIG00011: -2.0977819 -2.0977819 -2.0977281 -2.0977281 -2.0965306 :EIG00016: -2.0965231 -2.0872799 -2.0826799 -1.3188270 -1.2844390 :EIG00021: -0.7669473 -0.7669473 -0.7627237 -0.7592057 -0.7592057 :EIG00026: -0.7489044 -0.4059404 -0.3169302 0.0156339 0.0182692 :EIG00031: 0.0182692 0.0391241 0.1086523 0.1086523 0.1356390 :EIG00036: 0.1763710 0.2074606 0.2074606 0.2527283 0.2775624 :EIG00041: 0.2775624 0.3559512 0.3927684 0.3953187 0.4224083 :EIG00046: 0.4224083 0.4391877 0.5192458 0.6255962 0.6255962 :EIG00051: 0.6770857 0.6781870 0.7128824 0.7233776 0.8581547 :EIG00056: 0.8863147 0.9141412 0.9264597 0.9315015 0.9534637 :EIG00061: 0.9534637 0.9553368 0.9752196 0.9752196 1.0668401 :EIG00066: 1.0668401 1.0899799 1.1744070 1.2648429 1.2648429 :EIG00071: 1.2708295 1.3248030 1.4001757 1.4472652 1.4522873 :EIG00076: 1.4522873 1.4640627 1.4640627 1.5430044 1.6150324 :EIG00081: 1.6231879 1.7366674 1.7366674 1.7552309 1.8074322 :EIG00086: 1.8136944 1.8136944 1.8223045 1.8752867 1.9959514 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200714 0.240880 2.00000000 :BAN00039: 39 0.215634 0.297584 2.00000000 :BAN00040: 40 0.234508 0.297584 2.00000000 :BAN00041: 41 0.267197 0.324675 2.00000000 :BAN00042: 42 0.298421 0.357634 2.00000000 :BAN00043: 43 0.304986 0.395317 2.00000000 :BAN00044: 44 0.304986 0.399604 2.00000000 :BAN00045: 45 0.357572 0.422586 1.93172497 :BAN00046: 46 0.358773 0.422586 1.90219493 :BAN00047: 47 0.379312 0.521410 0.08625434 :BAN00048: 48 0.379312 0.534184 0.07982576 :BAN00049: 49 0.464685 0.625596 0.00000000 :BAN00050: 50 0.464685 0.625596 0.00000000 :BAN00051: 51 0.662014 0.781364 0.00000000 :BAN00052: 52 0.678187 0.807568 0.00000000 :BAN00053: 53 0.712882 0.835240 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90465 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2714 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.792110 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742252 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807804 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616289 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -100.153644700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378707072 Ry :2S 001: 2S -59.303219068 Ry :2PP001: 2P* -51.005411468 Ry :2P 001: 2P -50.087990325 Ry :3S 001: 3S -5.971836137 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.636 0.000 0.000 -604.636 :1S 002: 1S -860.201274573 Ry :2S 002: 2S -108.334363001 Ry :2PP002: 2P* -96.690821637 Ry :2P 002: 2P -94.003549656 Ry :3S 002: 3S -13.091690138 Ry :3PP002: 3P* -9.180661188 Ry :3P 002: 3P -8.811621729 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.817 0.000 0.000 143.817 :1S 003: 1S -1169.979381177 Ry :2S 003: 2S -157.590188966 Ry :2PP003: 2P* -143.328426325 Ry :2P 003: 2P -138.300418792 Ry :3S 003: 3S -23.588887039 Ry :3PP003: 3P* -18.410108663 Ry :3P 003: 3P -17.639340545 Ry :3DD003: 3D* -8.552513592 Ry :3D 003: 3D -8.418017749 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733445613 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947178 0.000000 14883.122807 14889.069985 :RTO002: 2 38.933052 0.000000 34991.547793 35030.480845 :RTO003: 3 135.808713 0.000000 59854.015077 59989.823790 :RTO004: 4 23.399029 0.000000 439.210903 462.609931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178078 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379747 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891446 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531873 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001882 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0003676 for atom 1 spin 1) 0.0001434 :BIG check (qbig,qrms,qtot) 0.123D-03 0.146D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15034 DISTAN 0.0001294 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002846 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 1.0006 Expected 0.0145 Next 0.0093 All 1.0006 :INFO : Bounds 0.505D-01 0.200D+00 0.108D+02 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.537 RED 1.001 PRED 0.014 NEXT 0.009 :INFO : DMIXM and Projections 0.505D-01 0.925D-02 :DIRP : |BROYD|= 0.511D-04 |PRATT|= 0.115D-03 ANGLE= 102.0 DEGREES :DIRB : |BROYD|= 0.910D-04 |PRATT|= 0.613D-03 ANGLE= 118.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379571 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.454 0.000 0.000 175.454 partial forces :FOR003: 3.ATOM 1.713 0.000 0.000 1.713 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.454 partial forces :FCA003: 3.ATOM 0.000 0.000 1.713 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.454000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.713000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.76357 *10**21 V / m**2 V20 TOT/SRF= 0.66127 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38179 0.00000 0.00000 -0.38179 0.00000 0.00000 0.00000 -0.38179 0.00000 0.00000 -0.38179 0.00000 0.00000 0.00000 0.76357 0.00000 0.00000 0.76357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76240 *10**21 V / m**2 V20 TOT/SRF= -2.39231 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38120 0.00000 0.00000 1.38120 0.00000 0.00000 0.00000 1.38120 0.00000 0.00000 1.38120 0.00000 0.00000 0.00000 -2.76240 0.00000 0.00000 -2.76240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83602 *10**21 V / m**2 V20 TOT/SRF= -1.59004 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91801 0.00000 0.00000 0.91801 0.00000 0.00000 0.00000 0.91801 0.00000 0.00000 0.91801 0.00000 0.00000 0.00000 -1.83602 0.00000 0.00000 -1.83602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68003 *10**21 V / m**2 V20 TOT/SRF= 1.45495 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68003 0.00000 0.00000 1.68003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.022 0.000 0.000 780.022 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.061 0.000 0.000 -142.061 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638078E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638078E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :DEN : DENSITY INTEGRALS = -11403.548102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45140 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45140 -0.76328 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833586 -3.4833586 -3.4786496 -3.4786496 -3.4731357 :EIG00006: -3.4721203 -2.0988217 -2.0987551 -2.0979028 -2.0978743 :EIG00011: -2.0977815 -2.0977815 -2.0977276 -2.0977276 -2.0965301 :EIG00016: -2.0965226 -2.0872797 -2.0826797 -1.3188285 -1.2844406 :EIG00021: -0.7669475 -0.7669475 -0.7627230 -0.7592058 -0.7592058 :EIG00026: -0.7489037 -0.4059405 -0.3169302 0.0156326 0.0182680 :EIG00031: 0.0182680 0.0391227 0.1086508 0.1086508 0.1356383 :EIG00036: 0.1763703 0.2074600 0.2074600 0.2527272 0.2775620 :EIG00041: 0.2775620 0.3559502 0.3927674 0.3953175 0.4224073 :EIG00046: 0.4224073 0.4391865 0.5192454 0.6255957 0.6255957 :EIG00051: 0.6770853 0.6781869 0.7128827 0.7233772 0.8581547 :EIG00056: 0.8863145 0.9141410 0.9264596 0.9315012 0.9534636 :EIG00061: 0.9534636 0.9553366 0.9752198 0.9752198 1.0668400 :EIG00066: 1.0668400 1.0899799 1.1744066 1.2648426 1.2648426 :EIG00071: 1.2708293 1.3248030 1.4001756 1.4472655 1.4522870 :EIG00076: 1.4522870 1.4640622 1.4640622 1.5430041 1.6150324 :EIG00081: 1.6231878 1.7366674 1.7366674 1.7552304 1.8074321 :EIG00086: 1.8136942 1.8136942 1.8223044 1.8752869 1.9959511 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200714 0.240880 2.00000000 :BAN00039: 39 0.215634 0.297583 2.00000000 :BAN00040: 40 0.234507 0.297583 2.00000000 :BAN00041: 41 0.267197 0.324674 2.00000000 :BAN00042: 42 0.298420 0.357633 2.00000000 :BAN00043: 43 0.304986 0.395315 2.00000000 :BAN00044: 44 0.304986 0.399603 2.00000000 :BAN00045: 45 0.357571 0.422585 1.93172616 :BAN00046: 46 0.358772 0.422585 1.90219550 :BAN00047: 47 0.379310 0.521409 0.08625363 :BAN00048: 48 0.379310 0.534184 0.07982471 :BAN00049: 49 0.464683 0.625596 0.00000000 :BAN00050: 50 0.464683 0.625596 0.00000000 :BAN00051: 51 0.662015 0.781364 0.00000000 :BAN00052: 52 0.678187 0.807568 0.00000000 :BAN00053: 53 0.712883 0.835240 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90465 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2714 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.791826 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742248 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807736 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616282 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.153694811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378709520 Ry :2S 001: 2S -59.303222709 Ry :2PP001: 2P* -51.005415028 Ry :2P 001: 2P -50.087993891 Ry :3S 001: 3S -5.971837932 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.584 0.000 0.000 -604.584 :1S 002: 1S -860.201272734 Ry :2S 002: 2S -108.334361822 Ry :2PP002: 2P* -96.690820367 Ry :2P 002: 2P -94.003548399 Ry :3S 002: 3S -13.091689631 Ry :3PP002: 3P* -9.180660691 Ry :3P 002: 3P -8.811621246 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.777 0.000 0.000 143.777 :1S 003: 1S -1169.979381488 Ry :2S 003: 2S -157.590189096 Ry :2PP003: 2P* -143.328426503 Ry :2P 003: 2P -138.300418963 Ry :3S 003: 3S -23.588886655 Ry :3PP003: 3P* -18.410108290 Ry :3P 003: 3P -17.639340166 Ry :3DD003: 3D* -8.552513249 Ry :3D 003: 3D -8.418017404 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733447094 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947177 0.000000 14883.122882 14889.070059 :RTO002: 2 38.933051 0.000000 34991.547804 35030.480855 :RTO003: 3 135.808699 0.000000 59854.015107 59989.823806 :RTO004: 4 23.399033 0.000000 439.210900 462.609932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527396 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178052 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379736 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379571 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000129 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0003584 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.119D-03 0.143D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15035 DISTAN 0.0001300 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002849 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 1.0028 Expected 0.0093 Next 0.0069 All 1.0013 :INFO : Bounds 0.504D-01 0.200D+00 0.145D+02 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.495 RED 1.003 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.504D-01 0.689D-02 :DIRP : |BROYD|= 0.241D-04 |PRATT|= 0.114D-03 ANGLE= 97.3 DEGREES :DIRB : |BROYD|= 0.381D-04 |PRATT|= 0.613D-03 ANGLE= 119.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379569 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724021 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.438 0.000 0.000 175.438 partial forces :FOR003: 3.ATOM 1.716 0.000 0.000 1.716 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.438 partial forces :FCA003: 3.ATOM 0.000 0.000 1.716 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.716000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.76405 *10**21 V / m**2 V20 TOT/SRF= 0.66168 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38202 0.00000 0.00000 -0.38202 0.00000 0.00000 0.00000 -0.38202 0.00000 0.00000 -0.38202 0.00000 0.00000 0.00000 0.76405 0.00000 0.00000 0.76405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76266 *10**21 V / m**2 V20 TOT/SRF= -2.39253 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38133 0.00000 0.00000 1.38133 0.00000 0.00000 0.00000 1.38133 0.00000 0.00000 1.38133 0.00000 0.00000 0.00000 -2.76266 0.00000 0.00000 -2.76266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83631 *10**21 V / m**2 V20 TOT/SRF= -1.59029 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91815 0.00000 0.00000 0.91815 0.00000 0.00000 0.00000 0.91815 0.00000 0.00000 0.91815 0.00000 0.00000 0.00000 -1.83631 0.00000 0.00000 -1.83631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68005 *10**21 V / m**2 V20 TOT/SRF= 1.45496 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68005 0.00000 0.00000 1.68005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.978 0.000 0.000 779.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.035 0.000 0.000 -142.035 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437243E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437243E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638068E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638068E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :DEN : DENSITY INTEGRALS = -11403.548171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45139 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45139 -0.76327 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833565 -3.4833565 -3.4786475 -3.4786475 -3.4731339 :EIG00006: -3.4721186 -2.0988215 -2.0987548 -2.0979026 -2.0978741 :EIG00011: -2.0977812 -2.0977812 -2.0977274 -2.0977274 -2.0965299 :EIG00016: -2.0965224 -2.0872801 -2.0826801 -1.3188299 -1.2844420 :EIG00021: -0.7669480 -0.7669480 -0.7627231 -0.7592064 -0.7592064 :EIG00026: -0.7489039 -0.4059400 -0.3169298 0.0156314 0.0182667 :EIG00031: 0.0182667 0.0391213 0.1086495 0.1086495 0.1356387 :EIG00036: 0.1763711 0.2074612 0.2074612 0.2527290 0.2775629 :EIG00041: 0.2775629 0.3559518 0.3927686 0.3953194 0.4224086 :EIG00046: 0.4224086 0.4391885 0.5192455 0.6255965 0.6255965 :EIG00051: 0.6770855 0.6781869 0.7128827 0.7233782 0.8581545 :EIG00056: 0.8863140 0.9141407 0.9264591 0.9315016 0.9534637 :EIG00061: 0.9534637 0.9553362 0.9752198 0.9752198 1.0668398 :EIG00066: 1.0668398 1.0899800 1.1744065 1.2648424 1.2648424 :EIG00071: 1.2708295 1.3248028 1.4001762 1.4472659 1.4522874 :EIG00076: 1.4522874 1.4640620 1.4640620 1.5430045 1.6150326 :EIG00081: 1.6231877 1.7366674 1.7366674 1.7552301 1.8074319 :EIG00086: 1.8136941 1.8136941 1.8223043 1.8752873 1.9959508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200714 0.240881 2.00000000 :BAN00039: 39 0.215635 0.297584 2.00000000 :BAN00040: 40 0.234508 0.297584 2.00000000 :BAN00041: 41 0.267198 0.324676 2.00000000 :BAN00042: 42 0.298421 0.357635 2.00000000 :BAN00043: 43 0.304986 0.395317 2.00000000 :BAN00044: 44 0.304986 0.399604 2.00000000 :BAN00045: 45 0.357572 0.422587 1.93172540 :BAN00046: 46 0.358774 0.422587 1.90219508 :BAN00047: 47 0.379312 0.521410 0.08625395 :BAN00048: 48 0.379312 0.534184 0.07982557 :BAN00049: 49 0.464685 0.625596 0.00000000 :BAN00050: 50 0.464685 0.625596 0.00000000 :BAN00051: 51 0.662015 0.781364 0.00000000 :BAN00052: 52 0.678187 0.807568 0.00000000 :BAN00053: 53 0.712883 0.835240 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90465 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053615 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2714 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.791738 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742341 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807712 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616270 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.153664339 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378706540 Ry :2S 001: 2S -59.303220432 Ry :2PP001: 2P* -51.005412677 Ry :2P 001: 2P -50.087991546 Ry :3S 001: 3S -5.971835910 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.554 0.000 0.000 -604.554 :1S 002: 1S -860.201272076 Ry :2S 002: 2S -108.334361386 Ry :2PP002: 2P* -96.690819902 Ry :2P 002: 2P -94.003547938 Ry :3S 002: 3S -13.091689391 Ry :3PP002: 3P* -9.180660454 Ry :3P 002: 3P -8.811621012 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.754 0.000 0.000 143.754 :1S 003: 1S -1169.979382121 Ry :2S 003: 2S -157.590189639 Ry :2PP003: 2P* -143.328427070 Ry :2P 003: 2P -138.300419526 Ry :3S 003: 3S -23.588886969 Ry :3PP003: 3P* -18.410108608 Ry :3P 003: 3P -17.639340482 Ry :3DD003: 3D* -8.552513581 Ry :3D 003: 3D -8.418017734 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733448655 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947172 0.000000 14883.122886 14889.070058 :RTO002: 2 38.933052 0.000000 34991.547807 35030.480860 :RTO003: 3 135.808701 0.000000 59854.015115 59989.823816 :RTO004: 4 23.399036 0.000000 439.210898 462.609934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379569 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001918 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0003687 for atom 1 spin 1) 0.0001442 :BIG check (qbig,qrms,qtot) 0.123D-03 0.147D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15035 DISTAN 0.0001303 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002861 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 1.0032 Expected 0.0069 Next 0.0048 All 1.0038 :INFO : Bounds 0.502D-01 0.200D+00 0.210D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.454 RED 1.003 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.502D-01 0.475D-02 :DIRP : |BROYD|= 0.352D-04 |PRATT|= 0.113D-03 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.514D-04 |PRATT|= 0.613D-03 ANGLE= 117.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531905 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.424 0.000 0.000 175.424 partial forces :FOR003: 3.ATOM 1.719 0.000 0.000 1.719 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.424 partial forces :FCA003: 3.ATOM 0.000 0.000 1.719 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.424000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.719000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.76446 *10**21 V / m**2 V20 TOT/SRF= 0.66204 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38223 0.00000 0.00000 -0.38223 0.00000 0.00000 0.00000 -0.38223 0.00000 0.00000 -0.38223 0.00000 0.00000 0.00000 0.76446 0.00000 0.00000 0.76446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76305 *10**21 V / m**2 V20 TOT/SRF= -2.39287 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38152 0.00000 0.00000 1.38152 0.00000 0.00000 0.00000 1.38152 0.00000 0.00000 1.38152 0.00000 0.00000 0.00000 -2.76305 0.00000 0.00000 -2.76305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83645 *10**21 V / m**2 V20 TOT/SRF= -1.59042 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91823 0.00000 0.00000 0.91823 0.00000 0.00000 0.00000 0.91823 0.00000 0.00000 0.91823 0.00000 0.00000 0.00000 -1.83645 0.00000 0.00000 -1.83645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68007 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68007 0.00000 0.00000 1.68007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.959 0.000 0.000 779.959 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.050 0.000 0.000 -142.050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437234E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437234E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638058E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638058E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171086E-01 :DEN : DENSITY INTEGRALS = -11403.548079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45139 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45139 -0.76327 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833562 -3.4833562 -3.4786473 -3.4786473 -3.4731337 :EIG00006: -3.4721183 -2.0988222 -2.0987555 -2.0979033 -2.0978748 :EIG00011: -2.0977819 -2.0977819 -2.0977281 -2.0977281 -2.0965306 :EIG00016: -2.0965230 -2.0872805 -2.0826805 -1.3188298 -1.2844420 :EIG00021: -0.7669485 -0.7669485 -0.7627234 -0.7592068 -0.7592068 :EIG00026: -0.7489042 -0.4059398 -0.3169298 0.0156314 0.0182667 :EIG00031: 0.0182667 0.0391213 0.1086495 0.1086495 0.1356389 :EIG00036: 0.1763713 0.2074614 0.2074614 0.2527294 0.2775631 :EIG00041: 0.2775631 0.3559521 0.3927687 0.3953197 0.4224089 :EIG00046: 0.4224089 0.4391889 0.5192455 0.6255965 0.6255965 :EIG00051: 0.6770853 0.6781869 0.7128826 0.7233783 0.8581543 :EIG00056: 0.8863136 0.9141405 0.9264588 0.9315017 0.9534637 :EIG00061: 0.9534637 0.9553362 0.9752197 0.9752197 1.0668397 :EIG00066: 1.0668397 1.0899800 1.1744065 1.2648423 1.2648423 :EIG00071: 1.2708295 1.3248027 1.4001763 1.4472660 1.4522875 :EIG00076: 1.4522875 1.4640619 1.4640619 1.5430047 1.6150326 :EIG00081: 1.6231878 1.7366674 1.7366674 1.7552301 1.8074318 :EIG00086: 1.8136941 1.8136941 1.8223041 1.8752874 1.9959508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200715 0.240881 2.00000000 :BAN00039: 39 0.215635 0.297584 2.00000000 :BAN00040: 40 0.234508 0.297584 2.00000000 :BAN00041: 41 0.267198 0.324676 2.00000000 :BAN00042: 42 0.298421 0.357635 2.00000000 :BAN00043: 43 0.304986 0.395318 2.00000000 :BAN00044: 44 0.304986 0.399604 2.00000000 :BAN00045: 45 0.357573 0.422587 1.93172512 :BAN00046: 46 0.358774 0.422587 1.90219484 :BAN00047: 47 0.379312 0.521410 0.08625421 :BAN00048: 48 0.379312 0.534184 0.07982583 :BAN00049: 49 0.464685 0.625596 0.00000000 :BAN00050: 50 0.464685 0.625596 0.00000000 :BAN00051: 51 0.662014 0.781364 0.00000000 :BAN00052: 52 0.678187 0.807568 0.00000000 :BAN00053: 53 0.712883 0.835240 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2714 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.791757 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742348 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807727 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616273 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000002 :SUM : SUM OF EIGENVALUES = -100.153670260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378706490 Ry :2S 001: 2S -59.303220559 Ry :2PP001: 2P* -51.005412794 Ry :2P 001: 2P -50.087991665 Ry :3S 001: 3S -5.971835670 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.547 0.000 0.000 -604.547 :1S 002: 1S -860.201274179 Ry :2S 002: 2S -108.334363093 Ry :2PP002: 2P* -96.690821684 Ry :2P 002: 2P -94.003549709 Ry :3S 002: 3S -13.091690150 Ry :3PP002: 3P* -9.180661206 Ry :3P 002: 3P -8.811621748 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.766 0.000 0.000 143.766 :1S 003: 1S -1169.979382846 Ry :2S 003: 2S -157.590190305 Ry :2PP003: 2P* -143.328427746 Ry :2P 003: 2P -138.300420201 Ry :3S 003: 3S -23.588887541 Ry :3PP003: 3P* -18.410109182 Ry :3P 003: 3P -17.639341053 Ry :3DD003: 3D* -8.552514154 Ry :3D 003: 3D -8.418018307 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733448213 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947169 0.000000 14883.122892 14889.070061 :RTO002: 2 38.933053 0.000000 34991.547792 35030.480845 :RTO003: 3 135.808710 0.000000 59854.015128 59989.823837 :RTO004: 4 23.399034 0.000000 439.210898 462.609933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178093 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379747 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99622 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531905 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001926 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0003672 for atom 1 spin 1) 0.0001440 :BIG check (qbig,qrms,qtot) 0.122D-03 0.147D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15035 DISTAN 0.0001302 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002865 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 1.0005 Expected 0.0048 Next 0.0050 All 1.0016 :INFO : Bounds 0.501D-01 0.200D+00 0.200D+02 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.414 RED 1.001 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.501D-01 0.501D-02 :DIRP : |BROYD|= 0.162D-05 |PRATT|= 0.111D-03 ANGLE= 81.3 DEGREES :DIRB : |BROYD|= 0.517D-05 |PRATT|= 0.613D-03 ANGLE= 96.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176063 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.412 0.000 0.000 175.412 partial forces :FOR003: 3.ATOM 1.716 0.000 0.000 1.716 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.412 partial forces :FCA003: 3.ATOM 0.000 0.000 1.716 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.412000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.716000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.76449 *10**21 V / m**2 V20 TOT/SRF= 0.66207 -0.03317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38225 0.00000 0.00000 -0.38225 0.00000 0.00000 0.00000 -0.38225 0.00000 0.00000 -0.38225 0.00000 0.00000 0.00000 0.76449 0.00000 0.00000 0.76449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76303 *10**21 V / m**2 V20 TOT/SRF= -2.39285 -0.02330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38151 0.00000 0.00000 1.38151 0.00000 0.00000 0.00000 1.38151 0.00000 0.00000 1.38151 0.00000 0.00000 0.00000 -2.76303 0.00000 0.00000 -2.76303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83644 *10**21 V / m**2 V20 TOT/SRF= -1.59041 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91822 0.00000 0.00000 0.91822 0.00000 0.00000 0.00000 0.91822 0.00000 0.00000 0.91822 0.00000 0.00000 0.00000 -1.83644 0.00000 0.00000 -1.83644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68007 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68007 0.00000 0.00000 1.68007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.961 0.000 0.000 779.961 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.050 0.000 0.000 -142.050 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437238E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3437238E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638058E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638058E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171087E-01 :DEN : DENSITY INTEGRALS = -11403.548097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45139 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21467 -0.45139 -0.76327 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59167 v5,v5c,v5x 0.19303 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833558 -3.4833558 -3.4786468 -3.4786468 -3.4731335 :EIG00006: -3.4721181 -2.0988222 -2.0987555 -2.0979033 -2.0978748 :EIG00011: -2.0977819 -2.0977819 -2.0977281 -2.0977281 -2.0965305 :EIG00016: -2.0965230 -2.0872805 -2.0826806 -1.3188299 -1.2844420 :EIG00021: -0.7669485 -0.7669485 -0.7627235 -0.7592069 -0.7592069 :EIG00026: -0.7489042 -0.4059397 -0.3169297 0.0156313 0.0182666 :EIG00031: 0.0182666 0.0391212 0.1086495 0.1086495 0.1356390 :EIG00036: 0.1763715 0.2074615 0.2074615 0.2527297 0.2775632 :EIG00041: 0.2775632 0.3559522 0.3927688 0.3953201 0.4224091 :EIG00046: 0.4224091 0.4391893 0.5192455 0.6255966 0.6255966 :EIG00051: 0.6770854 0.6781868 0.7128826 0.7233785 0.8581543 :EIG00056: 0.8863136 0.9141405 0.9264587 0.9315017 0.9534637 :EIG00061: 0.9534637 0.9553362 0.9752196 0.9752196 1.0668397 :EIG00066: 1.0668397 1.0899800 1.1744065 1.2648423 1.2648423 :EIG00071: 1.2708296 1.3248026 1.4001764 1.4472660 1.4522875 :EIG00076: 1.4522875 1.4640619 1.4640619 1.5430047 1.6150326 :EIG00081: 1.6231878 1.7366674 1.7366674 1.7552301 1.8074318 :EIG00086: 1.8136941 1.8136941 1.8223040 1.8752873 1.9959508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200715 0.240881 2.00000000 :BAN00039: 39 0.215635 0.297584 2.00000000 :BAN00040: 40 0.234508 0.297584 2.00000000 :BAN00041: 41 0.267198 0.324676 2.00000000 :BAN00042: 42 0.298422 0.357635 2.00000000 :BAN00043: 43 0.304986 0.395318 2.00000000 :BAN00044: 44 0.304986 0.399604 2.00000000 :BAN00045: 45 0.357573 0.422587 1.93172507 :BAN00046: 46 0.358774 0.422587 1.90219485 :BAN00047: 47 0.379312 0.521410 0.08625424 :BAN00048: 48 0.379312 0.534184 0.07982584 :BAN00049: 49 0.464686 0.625597 0.00000000 :BAN00050: 50 0.464686 0.625597 0.00000000 :BAN00051: 51 0.662014 0.781364 0.00000000 :BAN00052: 52 0.678187 0.807568 0.00000000 :BAN00053: 53 0.712883 0.835240 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1891 0.0269 2.1228 4.3116 0.0000 1.3037 1.2714 1.1694 2.4447 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1149 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.791669 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.6000 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.742348 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807728 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616273 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.153667006 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378706000 Ry :2S 001: 2S -59.303220044 Ry :2PP001: 2P* -51.005412279 Ry :2P 001: 2P -50.087991149 Ry :3S 001: 3S -5.971835323 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.549 0.000 0.000 -604.549 :1S 002: 1S -860.201274160 Ry :2S 002: 2S -108.334363069 Ry :2PP002: 2P* -96.690821660 Ry :2P 002: 2P -94.003549686 Ry :3S 002: 3S -13.091690122 Ry :3PP002: 3P* -9.180661177 Ry :3P 002: 3P -8.811621719 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.766 0.000 0.000 143.766 :1S 003: 1S -1169.979382839 Ry :2S 003: 2S -157.590190307 Ry :2PP003: 2P* -143.328427746 Ry :2P 003: 2P -138.300420201 Ry :3S 003: 3S -23.588887564 Ry :3PP003: 3P* -18.410109204 Ry :3P 003: 3P -17.639341076 Ry :3DD003: 3D* -8.552514176 Ry :3D 003: 3D -8.418018329 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733448334 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947168 0.000000 14883.122889 14889.070056 :RTO002: 2 38.933052 0.000000 34991.547794 35030.480846 :RTO003: 3 135.808710 0.000000 59854.015125 59989.823835 :RTO004: 4 23.399034 0.000000 439.210899 462.609933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178095 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379748 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176063 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001927 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0003718 for atom 1 spin 1) 0.0001452 :BIG check (qbig,qrms,qtot) 0.124D-03 0.148D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15035 DISTAN 0.0001303 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002868 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 1.0007 Expected 0.0050 Next 0.7908 All 1.0010 :INFO : Bounds 0.501D-01 0.200D+00 0.126D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.879 RED 1.001 PRED 0.005 NEXT 0.791 :INFO : DMIXM and Projections 0.501D-01 0.791D+00 :DIRP : |BROYD|= 0.373D-02 |PRATT|= 0.123D-03 ANGLE= 81.1 DEGREES :DIRB : |BROYD|= 0.624D-02 |PRATT|= 0.615D-03 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1889608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177031 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379944 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967424 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.412 0.000 0.000 175.412 partial forces :FOR003: 3.ATOM 1.716 0.000 0.000 1.716 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.412 partial forces :FCA003: 3.ATOM 0.000 0.000 1.716 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.412000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.716000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.70315 *10**21 V / m**2 V20 TOT/SRF= 0.60895 -0.03301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35158 0.00000 0.00000 -0.35158 0.00000 0.00000 0.00000 -0.35158 0.00000 0.00000 -0.35158 0.00000 0.00000 0.00000 0.70315 0.00000 0.00000 0.70315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.72026 *10**21 V / m**2 V20 TOT/SRF= -2.35581 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36013 0.00000 0.00000 1.36013 0.00000 0.00000 0.00000 1.36013 0.00000 0.00000 1.36013 0.00000 0.00000 0.00000 -2.72026 0.00000 0.00000 -2.72026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.80470 *10**21 V / m**2 V20 TOT/SRF= -1.56292 -0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90235 0.00000 0.00000 0.90235 0.00000 0.00000 0.00000 0.90235 0.00000 0.00000 0.90235 0.00000 0.00000 0.00000 -1.80470 0.00000 0.00000 -1.80470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.67773 *10**21 V / m**2 V20 TOT/SRF= 1.45296 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83887 0.00000 0.00000 -0.83887 0.00000 0.00000 0.00000 -0.83887 0.00000 0.00000 -0.83887 0.00000 0.00000 0.00000 1.67773 0.00000 0.00000 1.67773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 783.965 0.000 0.000 783.965 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.827 0.000 0.000 -142.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010991E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4010991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441243E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441243E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639543E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639543E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171188E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171188E-01 :DEN : DENSITY INTEGRALS = -11403.554505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21481 -0.45142 -0.76339 v5,v5c,v5x -0.36597 0.32811 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834255 -3.4834255 -3.4787166 -3.4787166 -3.4731757 :EIG00006: -3.4721603 -2.0987798 -2.0987131 -2.0978594 -2.0978308 :EIG00011: -2.0977430 -2.0977430 -2.0976892 -2.0976892 -2.0964930 :EIG00016: -2.0964855 -2.0872392 -2.0826398 -1.3187370 -1.2843457 :EIG00021: -0.7668958 -0.7668958 -0.7627083 -0.7591543 -0.7591543 :EIG00026: -0.7488878 -0.4059708 -0.3169478 0.0157122 0.0183521 :EIG00031: 0.0183521 0.0392157 0.1087392 0.1087392 0.1356264 :EIG00036: 0.1763401 0.2074126 0.2074126 0.2526549 0.2775195 :EIG00041: 0.2775195 0.3558915 0.3927335 0.3952523 0.4223578 :EIG00046: 0.4223578 0.4391125 0.5192523 0.6255749 0.6255749 :EIG00051: 0.6770949 0.6781915 0.7128829 0.7233415 0.8581749 :EIG00056: 0.8863611 0.9141696 0.9265022 0.9314873 0.9534633 :EIG00061: 0.9534633 0.9553570 0.9752271 0.9752271 1.0668598 :EIG00066: 1.0668598 1.0899781 1.1744210 1.2648620 1.2648620 :EIG00071: 1.2708238 1.3248199 1.4001465 1.4472390 1.4522728 :EIG00076: 1.4522728 1.4640875 1.4640875 1.5429831 1.6150232 :EIG00081: 1.6231868 1.7366652 1.7366652 1.7552543 1.8074501 :EIG00086: 1.8137019 1.8137019 1.8223233 1.8752685 1.9959674 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200675 0.240842 2.00000000 :BAN00039: 39 0.215587 0.297551 2.00000000 :BAN00040: 40 0.234475 0.297551 2.00000000 :BAN00041: 41 0.267153 0.324608 2.00000000 :BAN00042: 42 0.298362 0.357574 2.00000000 :BAN00043: 43 0.304971 0.395250 2.00000000 :BAN00044: 44 0.304971 0.399572 2.00000000 :BAN00045: 45 0.357524 0.422536 1.93175387 :BAN00046: 46 0.358728 0.422536 1.90222081 :BAN00047: 47 0.379254 0.521385 0.08623941 :BAN00048: 48 0.379254 0.534175 0.07979439 :BAN00049: 49 0.464627 0.625575 0.00000000 :BAN00050: 50 0.464627 0.625575 0.00000000 :BAN00051: 51 0.662027 0.781364 0.00000000 :BAN00052: 52 0.678192 0.807574 0.00000000 :BAN00053: 53 0.712883 0.835236 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90460 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1894 0.0269 2.1228 4.3116 0.0000 1.3037 1.2715 1.1694 2.4449 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1152 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.799843 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5467 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5998 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.739192 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1403 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.809095 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496606 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616727 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.152734427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6230944446 = 26.2364904201 sum_i Sigma_oo(i)*n(i)/2= 82.3116443498 *n/2= 82.3089625358 :EORB -0.688809965022 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378765464 Ry :2S 001: 2S -59.303222408 Ry :2PP001: 2P* -51.005419095 Ry :2P 001: 2P -50.087997590 Ry :3S 001: 3S -5.971893076 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 607.027 0.000 0.000 -607.027 :1S 002: 1S -860.201165119 Ry :2S 002: 2S -108.334263280 Ry :2PP002: 2P* -96.690718926 Ry :2P 002: 2P -94.003447332 Ry :3S 002: 3S -13.091646831 Ry :3PP002: 3P* -9.180618198 Ry :3P 002: 3P -8.811579668 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.570 0.000 0.000 144.570 :1S 003: 1S -1169.979311075 Ry :2S 003: 2S -157.590127556 Ry :2PP003: 2P* -143.328362800 Ry :2P 003: 2P -138.300355609 Ry :3S 003: 3S -23.588846567 Ry :3PP003: 3P* -18.410067798 Ry :3P 003: 3P -17.639299945 Ry :3DD003: 3D* -8.552471739 Ry :3D 003: 3D -8.417976000 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733354914 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947684 0.000000 14883.120653 14889.068337 :RTO002: 2 38.932895 0.000000 34991.547471 35030.480367 :RTO003: 3 135.808428 0.000000 59854.013707 59989.822135 :RTO004: 4 23.398847 0.000000 439.210978 462.609824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379465 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1889608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177031 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379944 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002300 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001629 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000676 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001079 :DIS : CHARGE DISTANCE ( 0.0002300 for atom 1 spin 1) 0.0001421 :BIG check (qbig,qrms,qtot) 0.767D-04 0.109D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0002210 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001958 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 1.2929 Expected 0.7908 Next 0.9747 All 0.7414 :INFO : Bounds 0.676D-01 0.200D+00 0.103D+00 0.676D-01 :DIRM : MEMORY 8/8 RESCALE 4.524 RED 1.293 PRED 0.791 NEXT 0.975 :INFO : DMIXM and Projections 0.676D-01 0.975D+00 :DIRP : |BROYD|= 0.479D-03 |PRATT|= 0.261D-03 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.613D-03 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1889440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379984 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724109 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.938 0.000 0.000 176.938 partial forces :FOR003: 3.ATOM 1.743 0.000 0.000 1.743 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.938 partial forces :FCA003: 3.ATOM 0.000 0.000 1.743 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.938000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.743000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.69614 *10**21 V / m**2 V20 TOT/SRF= 0.60288 -0.03300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34807 0.00000 0.00000 -0.34807 0.00000 0.00000 0.00000 -0.34807 0.00000 0.00000 -0.34807 0.00000 0.00000 0.00000 0.69614 0.00000 0.00000 0.69614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.71608 *10**21 V / m**2 V20 TOT/SRF= -2.35219 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35804 0.00000 0.00000 1.35804 0.00000 0.00000 0.00000 1.35804 0.00000 0.00000 1.35804 0.00000 0.00000 0.00000 -2.71608 0.00000 0.00000 -2.71608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.80276 *10**21 V / m**2 V20 TOT/SRF= -1.56124 -0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90138 0.00000 0.00000 0.90138 0.00000 0.00000 0.00000 0.90138 0.00000 0.00000 0.90138 0.00000 0.00000 0.00000 -1.80276 0.00000 0.00000 -1.80276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.67752 *10**21 V / m**2 V20 TOT/SRF= 1.45278 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83876 0.00000 0.00000 -0.83876 0.00000 0.00000 0.00000 -0.83876 0.00000 0.00000 -0.83876 0.00000 0.00000 0.00000 1.67752 0.00000 0.00000 1.67752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 783.556 0.000 0.000 783.556 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.407 0.000 0.000 -142.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4008090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4008090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441858E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441858E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639728E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639728E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171185E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171185E-01 :DEN : DENSITY INTEGRALS = -11403.555578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45141 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21481 -0.45141 -0.76340 v5,v5c,v5x -0.36598 0.32809 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834205 -3.4834205 -3.4787116 -3.4787116 -3.4731601 :EIG00006: -3.4721447 -2.0987617 -2.0986950 -2.0978412 -2.0978126 :EIG00011: -2.0977256 -2.0977256 -2.0976718 -2.0976718 -2.0964758 :EIG00016: -2.0964682 -2.0872431 -2.0826434 -1.3187559 -1.2843654 :EIG00021: -0.7669002 -0.7669002 -0.7627117 -0.7591585 -0.7591585 :EIG00026: -0.7488915 -0.4059595 -0.3169379 0.0156972 0.0183340 :EIG00031: 0.0183340 0.0391981 0.1087201 0.1087201 0.1356337 :EIG00036: 0.1763462 0.2074237 0.2074237 0.2526595 0.2775308 :EIG00041: 0.2775308 0.3559028 0.3927420 0.3952586 0.4223683 :EIG00046: 0.4223683 0.4391153 0.5192544 0.6255835 0.6255835 :EIG00051: 0.6770972 0.6781951 0.7128834 0.7233501 0.8581745 :EIG00056: 0.8863558 0.9141668 0.9264986 0.9314926 0.9534654 :EIG00061: 0.9534654 0.9553525 0.9752277 0.9752277 1.0668593 :EIG00066: 1.0668593 1.0899799 1.1744206 1.2648624 1.2648624 :EIG00071: 1.2708262 1.3248177 1.4001515 1.4472463 1.4522780 :EIG00076: 1.4522780 1.4640852 1.4640852 1.5429946 1.6150238 :EIG00081: 1.6231855 1.7366665 1.7366665 1.7552483 1.8074512 :EIG00086: 1.8137037 1.8137037 1.8223233 1.8752745 1.9959658 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200683 0.240851 2.00000000 :BAN00039: 39 0.215597 0.297561 2.00000000 :BAN00040: 40 0.234483 0.297561 2.00000000 :BAN00041: 41 0.267163 0.324615 2.00000000 :BAN00042: 42 0.298372 0.357586 2.00000000 :BAN00043: 43 0.304977 0.395257 2.00000000 :BAN00044: 44 0.304977 0.399580 2.00000000 :BAN00045: 45 0.357534 0.422546 1.93174724 :BAN00046: 46 0.358737 0.422546 1.90221549 :BAN00047: 47 0.379266 0.521392 0.08624219 :BAN00048: 48 0.379266 0.534179 0.07980192 :BAN00049: 49 0.464634 0.625583 0.00000000 :BAN00050: 50 0.464634 0.625583 0.00000000 :BAN00051: 51 0.662027 0.781369 0.00000000 :BAN00052: 52 0.678195 0.807579 0.00000000 :BAN00053: 53 0.712883 0.835238 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90461 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1887 0.0269 2.1229 4.3116 0.0000 1.3062 1.2688 1.1705 2.4432 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3708 0.2147 6.1145 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.705500 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2171 0.0566 0.3257 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.753168 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1675 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.810214 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496645 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616442 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153267776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378757704 Ry :2S 001: 2S -59.303213449 Ry :2PP001: 2P* -51.005410224 Ry :2P 001: 2P -50.087988712 Ry :3S 001: 3S -5.971884727 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 606.721 0.000 0.000 -606.721 :1S 002: 1S -860.201135891 Ry :2S 002: 2S -108.334237531 Ry :2PP002: 2P* -96.690692542 Ry :2P 002: 2P -94.003421033 Ry :3S 002: 3S -13.091628602 Ry :3PP002: 3P* -9.180600020 Ry :3P 002: 3P -8.811561608 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.250 0.000 0.000 144.250 :1S 003: 1S -1169.979314907 Ry :2S 003: 2S -157.590131348 Ry :2PP003: 2P* -143.328366602 Ry :2P 003: 2P -138.300359408 Ry :3S 003: 3S -23.588850049 Ry :3PP003: 3P* -18.410071287 Ry :3P 003: 3P -17.639303425 Ry :3DD003: 3D* -8.552475249 Ry :3D 003: 3D -8.417979508 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733381340 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947810 0.000000 14883.120635 14889.068445 :RTO002: 2 38.933017 0.000000 34991.547706 35030.480724 :RTO003: 3 135.808284 0.000000 59854.013663 59989.821948 :RTO004: 4 23.398923 0.000000 439.210980 462.609903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176813 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379779 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1889440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379984 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001949 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000490 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000807 :DIS : CHARGE DISTANCE ( 0.0010254 for atom 1 spin 1) 0.0003375 :BIG check (qbig,qrms,qtot) 0.342D-03 0.371D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15025 DISTAN 0.0002437 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003158 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 1.3814 Expected 0.9747 Next 0.5826 All 1.5369 :INFO : Bounds 0.440D-01 0.200D+00 0.172D+00 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 4.382 RED 1.381 PRED 0.975 NEXT 0.583 :INFO : DMIXM and Projections 0.440D-01 0.583D+00 :DIRP : |BROYD|= 0.225D-03 |PRATT|= 0.181D-03 ANGLE= 33.1 DEGREES :DIRB : |BROYD|= 0.567D-03 |PRATT|= 0.610D-03 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1889725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177102 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379965 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731393 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.835 0.000 0.000 176.835 partial forces :FOR003: 3.ATOM 1.843 0.000 0.000 1.843 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.835 partial forces :FCA003: 3.ATOM 0.000 0.000 1.843 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.835000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.843000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.69866 *10**21 V / m**2 V20 TOT/SRF= 0.60505 -0.03302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34933 0.00000 0.00000 -0.34933 0.00000 0.00000 0.00000 -0.34933 0.00000 0.00000 -0.34933 0.00000 0.00000 0.00000 0.69866 0.00000 0.00000 0.69866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.71871 *10**21 V / m**2 V20 TOT/SRF= -2.35448 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35936 0.00000 0.00000 1.35936 0.00000 0.00000 0.00000 1.35936 0.00000 0.00000 1.35936 0.00000 0.00000 0.00000 -2.71871 0.00000 0.00000 -2.71871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.80405 *10**21 V / m**2 V20 TOT/SRF= -1.56235 -0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90203 0.00000 0.00000 0.90203 0.00000 0.00000 0.00000 0.90203 0.00000 0.00000 0.90203 0.00000 0.00000 0.00000 -1.80405 0.00000 0.00000 -1.80405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54437E+00 :EFG004: EFG = 1.67764 *10**21 V / m**2 V20 TOT/SRF= 1.45288 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83882 0.00000 0.00000 -0.83882 0.00000 0.00000 0.00000 -0.83882 0.00000 0.00000 -0.83882 0.00000 0.00000 0.00000 1.67764 0.00000 0.00000 1.67764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 783.683 0.000 0.000 783.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.558 0.000 0.000 -142.558 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4009486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4009486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3441546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639627E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639627E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171186E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171186E-01 :DEN : DENSITY INTEGRALS = -11403.554062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21482 -0.45142 -0.76339 v5,v5c,v5x -0.36598 0.32810 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834431 -3.4834431 -3.4787343 -3.4787343 -3.4731817 :EIG00006: -3.4721663 -2.0987697 -2.0987030 -2.0978492 -2.0978207 :EIG00011: -2.0977332 -2.0977332 -2.0976794 -2.0976794 -2.0964833 :EIG00016: -2.0964758 -2.0872401 -2.0826405 -1.3187481 -1.2843573 :EIG00021: -0.7668972 -0.7668972 -0.7627085 -0.7591556 -0.7591556 :EIG00026: -0.7488882 -0.4059654 -0.3169426 0.0157031 0.0183416 :EIG00031: 0.0183416 0.0392054 0.1087279 0.1087279 0.1356269 :EIG00036: 0.1763357 0.2074111 0.2074111 0.2526418 0.2775206 :EIG00041: 0.2775206 0.3558871 0.3927296 0.3952375 0.4223536 :EIG00046: 0.4223536 0.4390946 0.5192513 0.6255738 0.6255738 :EIG00051: 0.6770944 0.6781936 0.7128840 0.7233391 0.8581749 :EIG00056: 0.8863591 0.9141684 0.9265012 0.9314875 0.9534635 :EIG00061: 0.9534635 0.9553545 0.9752281 0.9752281 1.0668594 :EIG00066: 1.0668594 1.0899789 1.1744196 1.2648616 1.2648616 :EIG00071: 1.2708240 1.3248195 1.4001458 1.4472432 1.4522734 :EIG00076: 1.4522734 1.4640856 1.4640856 1.5429877 1.6150224 :EIG00081: 1.6231860 1.7366657 1.7366657 1.7552489 1.8074510 :EIG00086: 1.8137021 1.8137021 1.8223232 1.8752716 1.9959662 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200674 0.240844 2.00000000 :BAN00039: 39 0.215585 0.297552 2.00000000 :BAN00040: 40 0.234472 0.297552 2.00000000 :BAN00041: 41 0.267152 0.324597 2.00000000 :BAN00042: 42 0.298356 0.357570 2.00000000 :BAN00043: 43 0.304968 0.395236 2.00000000 :BAN00044: 44 0.304968 0.399569 2.00000000 :BAN00045: 45 0.357518 0.422532 1.93175454 :BAN00046: 46 0.358721 0.422532 1.90221765 :BAN00047: 47 0.379246 0.521382 0.08623559 :BAN00048: 48 0.379246 0.534172 0.07979117 :BAN00049: 49 0.464615 0.625574 0.00000000 :BAN00050: 50 0.464615 0.625574 0.00000000 :BAN00051: 51 0.662028 0.781365 0.00000000 :BAN00052: 52 0.678194 0.807576 0.00000000 :BAN00053: 53 0.712884 0.835235 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90460 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50312 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1888 0.0269 2.1229 4.3116 0.0000 1.3063 1.2688 1.1705 2.4432 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3708 0.2147 6.1146 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.705443 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0156 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2171 0.0566 0.3256 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.752575 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538133 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1675 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.810172 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616556 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153855603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378790474 Ry :2S 001: 2S -59.303246723 Ry :2PP001: 2P* -51.005443655 Ry :2P 001: 2P -50.088022126 Ry :3S 001: 3S -5.971907729 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 606.815 0.000 0.000 -606.815 :1S 002: 1S -860.201150003 Ry :2S 002: 2S -108.334249972 Ry :2PP002: 2P* -96.690705315 Ry :2P 002: 2P -94.003433762 Ry :3S 002: 3S -13.091636640 Ry :3PP002: 3P* -9.180608030 Ry :3P 002: 3P -8.811569547 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.362 0.000 0.000 144.362 :1S 003: 1S -1169.979312775 Ry :2S 003: 2S -157.590128983 Ry :2PP003: 2P* -143.328364288 Ry :2P 003: 2P -138.300357086 Ry :3S 003: 3S -23.588847271 Ry :3PP003: 3P* -18.410068516 Ry :3P 003: 3P -17.639300649 Ry :3DD003: 3D* -8.552472491 Ry :3D 003: 3D -8.417976747 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733370771 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947840 0.000000 14883.120883 14889.068723 :RTO002: 2 38.933066 0.000000 34991.547627 35030.480693 :RTO003: 3 135.808239 0.000000 59854.013716 59989.821956 :RTO004: 4 23.398909 0.000000 439.210978 462.609886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966380 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1889725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177102 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379965 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001843 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000508 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000843 :DIS : CHARGE DISTANCE ( 0.0009144 for atom 1 spin 1) 0.0003085 :BIG check (qbig,qrms,qtot) 0.305D-03 0.332D-03 0.308D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0002333 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0002877 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.9344 Expected 0.5826 Next 0.5542 All 0.9150 :INFO : Bounds 0.481D-01 0.200D+00 0.180D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.237 RED 0.934 PRED 0.583 NEXT 0.554 :INFO : DMIXM and Projections 0.481D-01 0.554D+00 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.184D-03 ANGLE= 30.5 DEGREES :DIRB : |BROYD|= 0.278D-02 |PRATT|= 0.608D-03 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176811 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379838 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.868 0.000 0.000 176.868 partial forces :FOR003: 3.ATOM 1.804 0.000 0.000 1.804 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.868 partial forces :FCA003: 3.ATOM 0.000 0.000 1.804 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.868000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.804000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.71154 *10**21 V / m**2 V20 TOT/SRF= 0.61621 -0.03308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35577 0.00000 0.00000 -0.35577 0.00000 0.00000 0.00000 -0.35577 0.00000 0.00000 -0.35577 0.00000 0.00000 0.00000 0.71154 0.00000 0.00000 0.71154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.73389 *10**21 V / m**2 V20 TOT/SRF= -2.36761 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36694 0.00000 0.00000 1.36694 0.00000 0.00000 0.00000 1.36694 0.00000 0.00000 1.36694 0.00000 0.00000 0.00000 -2.73389 0.00000 0.00000 -2.73389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.81208 *10**21 V / m**2 V20 TOT/SRF= -1.56931 -0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90604 0.00000 0.00000 0.90604 0.00000 0.00000 0.00000 0.90604 0.00000 0.00000 0.90604 0.00000 0.00000 0.00000 -1.81208 0.00000 0.00000 -1.81208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.67839 *10**21 V / m**2 V20 TOT/SRF= 1.45353 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83920 0.00000 0.00000 -0.83920 0.00000 0.00000 0.00000 -0.83920 0.00000 0.00000 -0.83920 0.00000 0.00000 0.00000 1.67839 0.00000 0.00000 1.67839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 783.712 0.000 0.000 783.712 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.004 0.000 0.000 -143.004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4016841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439859E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439859E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639084E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639084E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171180E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171180E-01 :DEN : DENSITY INTEGRALS = -11403.547421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45148 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45148 -0.76336 v5,v5c,v5x -0.36596 0.32812 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835210 -3.4835210 -3.4788124 -3.4788124 -3.4732455 :EIG00006: -3.4722301 -2.0988060 -2.0987394 -2.0978859 -2.0978574 :EIG00011: -2.0977681 -2.0977681 -2.0977143 -2.0977143 -2.0965177 :EIG00016: -2.0965101 -2.0872363 -2.0826369 -1.3187329 -1.2843418 :EIG00021: -0.7668944 -0.7668944 -0.7627010 -0.7591530 -0.7591530 :EIG00026: -0.7488806 -0.4059821 -0.3169570 0.0157129 0.0183569 :EIG00031: 0.0183569 0.0392186 0.1087436 0.1087436 0.1356054 :EIG00036: 0.1762997 0.2073736 0.2073736 0.2525828 0.2774905 :EIG00041: 0.2774905 0.3558429 0.3926932 0.3951642 0.4223092 :EIG00046: 0.4223092 0.4390238 0.5192385 0.6255431 0.6255431 :EIG00051: 0.6770843 0.6781877 0.7128868 0.7233021 0.8581733 :EIG00056: 0.8863638 0.9141700 0.9265046 0.9314723 0.9534565 :EIG00061: 0.9534565 0.9553583 0.9752283 0.9752283 1.0668564 :EIG00066: 1.0668564 1.0899766 1.1744134 1.2648560 1.2648560 :EIG00071: 1.2708169 1.3248232 1.4001289 1.4472362 1.4522589 :EIG00076: 1.4522589 1.4640836 1.4640836 1.5429670 1.6150189 :EIG00081: 1.6231880 1.7366636 1.7366636 1.7552467 1.8074478 :EIG00086: 1.8136952 1.8136952 1.8223208 1.8752650 1.9959648 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200646 0.240822 2.00000000 :BAN00039: 39 0.215549 0.297523 2.00000000 :BAN00040: 40 0.234439 0.297523 2.00000000 :BAN00041: 41 0.267119 0.324539 2.00000000 :BAN00042: 42 0.298306 0.357524 2.00000000 :BAN00043: 43 0.304937 0.395162 2.00000000 :BAN00044: 44 0.304937 0.399534 2.00000000 :BAN00045: 45 0.357467 0.422487 1.93177925 :BAN00046: 46 0.358672 0.422487 1.90222806 :BAN00047: 47 0.379186 0.521350 0.08622336 :BAN00048: 48 0.379186 0.534148 0.07976934 :BAN00049: 49 0.464554 0.625543 0.00000000 :BAN00050: 50 0.464554 0.625543 0.00000000 :BAN00051: 51 0.662031 0.781350 0.00000000 :BAN00052: 52 0.678188 0.807567 0.00000000 :BAN00053: 53 0.712887 0.835223 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50307 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1892 0.0269 2.1228 4.3116 0.0000 1.3063 1.2689 1.1706 2.4434 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1150 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.708509 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5997 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.750746 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.809956 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496621 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616895 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156178716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378900876 Ry :2S 001: 2S -59.303366543 Ry :2PP001: 2P* -51.005563399 Ry :2P 001: 2P -50.088141864 Ry :3S 001: 3S -5.971984034 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 606.914 0.000 0.000 -606.914 :1S 002: 1S -860.201220869 Ry :2S 002: 2S -108.334312115 Ry :2PP002: 2P* -96.690769257 Ry :2P 002: 2P -94.003497464 Ry :3S 002: 3S -13.091673675 Ry :3PP002: 3P* -9.180644899 Ry :3P 002: 3P -8.811606006 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.671 0.000 0.000 144.671 :1S 003: 1S -1169.979316070 Ry :2S 003: 2S -157.590130386 Ry :2PP003: 2P* -143.328366116 Ry :2P 003: 2P -138.300358846 Ry :3S 003: 3S -23.588844838 Ry :3PP003: 3P* -18.410066146 Ry :3P 003: 3P -17.639298230 Ry :3DD003: 3D* -8.552470259 Ry :3D 003: 3D -8.417974495 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733346563 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947871 0.000000 14883.121999 14889.069869 :RTO002: 2 38.933286 0.000000 34991.547355 35030.480642 :RTO003: 3 135.808142 0.000000 59854.014069 59989.822211 :RTO004: 4 23.398876 0.000000 439.210966 462.609841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379477 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379838 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001492 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000506 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000879 :DIS : CHARGE DISTANCE ( 0.0005383 for atom 1 spin 1) 0.0002065 :BIG check (qbig,qrms,qtot) 0.179D-03 0.201D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15022 DISTAN 0.0001753 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001954 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.7163 Expected 0.5542 Next 0.7170 All 0.6857 :INFO : Bounds 0.701D-01 0.200D+00 0.139D+00 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 4.074 RED 0.716 PRED 0.554 NEXT 0.717 :INFO : DMIXM and Projections 0.701D-01 0.717D+00 :DIRP : |BROYD|= 0.481D-03 |PRATT|= 0.193D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.606D-03 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176590 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379756 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967216 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.798 0.000 0.000 176.798 partial forces :FOR003: 3.ATOM 1.667 0.000 0.000 1.667 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.798 partial forces :FCA003: 3.ATOM 0.000 0.000 1.667 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.798000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.667000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.70359 *10**21 V / m**2 V20 TOT/SRF= 0.60933 -0.03312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35180 0.00000 0.00000 -0.35180 0.00000 0.00000 0.00000 -0.35180 0.00000 0.00000 -0.35180 0.00000 0.00000 0.00000 0.70359 0.00000 0.00000 0.70359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.74080 *10**21 V / m**2 V20 TOT/SRF= -2.37360 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37040 0.00000 0.00000 1.37040 0.00000 0.00000 0.00000 1.37040 0.00000 0.00000 1.37040 0.00000 0.00000 0.00000 -2.74080 0.00000 0.00000 -2.74080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.81375 *10**21 V / m**2 V20 TOT/SRF= -1.57075 -0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90688 0.00000 0.00000 0.90688 0.00000 0.00000 0.00000 0.90688 0.00000 0.00000 0.90688 0.00000 0.00000 0.00000 -1.81375 0.00000 0.00000 -1.81375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54438E+00 :EFG004: EFG = 1.67872 *10**21 V / m**2 V20 TOT/SRF= 1.45382 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83936 0.00000 0.00000 -0.83936 0.00000 0.00000 0.00000 -0.83936 0.00000 0.00000 -0.83936 0.00000 0.00000 0.00000 1.67872 0.00000 0.00000 1.67872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 783.655 0.000 0.000 783.655 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.956 0.000 0.000 -142.956 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4019217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3439042E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638924E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638924E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171194E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171194E-01 :DEN : DENSITY INTEGRALS = -11403.544263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45150 0.32810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45150 -0.76335 v5,v5c,v5x -0.36598 0.32810 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835547 -3.4835547 -3.4788463 -3.4788463 -3.4732253 :EIG00006: -3.4722099 -2.0988223 -2.0987556 -2.0979023 -2.0978738 :EIG00011: -2.0977842 -2.0977842 -2.0977304 -2.0977304 -2.0965336 :EIG00016: -2.0965261 -2.0872444 -2.0826449 -1.3187440 -1.2843531 :EIG00021: -0.7669022 -0.7669022 -0.7627074 -0.7591608 -0.7591608 :EIG00026: -0.7488870 -0.4059804 -0.3169569 0.0157026 0.0183464 :EIG00031: 0.0183464 0.0392079 0.1087327 0.1087327 0.1356070 :EIG00036: 0.1762859 0.2073757 0.2073757 0.2525567 0.2774921 :EIG00041: 0.2774921 0.3558556 0.3927009 0.3951296 0.4223099 :EIG00046: 0.4223099 0.4389886 0.5192329 0.6255421 0.6255421 :EIG00051: 0.6770860 0.6781872 0.7128910 0.7232901 0.8581696 :EIG00056: 0.8863576 0.9141660 0.9264994 0.9314749 0.9534534 :EIG00061: 0.9534534 0.9553549 0.9752262 0.9752262 1.0668524 :EIG00066: 1.0668524 1.0899809 1.1744084 1.2648515 1.2648515 :EIG00071: 1.2708167 1.3248205 1.4001258 1.4472406 1.4522590 :EIG00076: 1.4522590 1.4640793 1.4640793 1.5429703 1.6150194 :EIG00081: 1.6231883 1.7366644 1.7366644 1.7552386 1.8074452 :EIG00086: 1.8136925 1.8136925 1.8223205 1.8752712 1.9959616 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200641 0.240819 2.00000000 :BAN00039: 39 0.215549 0.297524 2.00000000 :BAN00040: 40 0.234433 0.297524 2.00000000 :BAN00041: 41 0.267117 0.324522 2.00000000 :BAN00042: 42 0.298302 0.357537 2.00000000 :BAN00043: 43 0.304935 0.395128 2.00000000 :BAN00044: 44 0.304935 0.399541 2.00000000 :BAN00045: 45 0.357470 0.422488 1.93176292 :BAN00046: 46 0.358672 0.422488 1.90221397 :BAN00047: 47 0.379186 0.521346 0.08622989 :BAN00048: 48 0.379186 0.534139 0.07979322 :BAN00049: 49 0.464539 0.625542 0.00000000 :BAN00050: 50 0.464539 0.625542 0.00000000 :BAN00051: 51 0.662032 0.781348 0.00000000 :BAN00052: 52 0.678187 0.807566 0.00000000 :BAN00053: 53 0.712891 0.835219 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90454 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1893 0.0269 2.1228 4.3116 0.0000 1.3062 1.2691 1.1707 2.4432 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1151 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.724834 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5997 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.750310 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.810150 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496625 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616868 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157085232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378922266 Ry :2S 001: 2S -59.303396155 Ry :2PP001: 2P* -51.005592333 Ry :2P 001: 2P -50.088170853 Ry :3S 001: 3S -5.972001268 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 606.978 0.000 0.000 -606.978 :1S 002: 1S -860.201260275 Ry :2S 002: 2S -108.334344404 Ry :2PP002: 2P* -96.690802810 Ry :2P 002: 2P -94.003530848 Ry :3S 002: 3S -13.091691080 Ry :3PP002: 3P* -9.180662164 Ry :3P 002: 3P -8.811623011 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.642 0.000 0.000 144.642 :1S 003: 1S -1169.979328659 Ry :2S 003: 2S -157.590142180 Ry :2PP003: 2P* -143.328378043 Ry :2P 003: 2P -138.300370751 Ry :3S 003: 3S -23.588855528 Ry :3PP003: 3P* -18.410076839 Ry :3P 003: 3P -17.639308898 Ry :3DD003: 3D* -8.552480931 Ry :3D 003: 3D -8.417985157 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733360300 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947802 0.000000 14883.122214 14889.070016 :RTO002: 2 38.933415 0.000000 34991.547238 35030.480653 :RTO003: 3 135.808230 0.000000 59854.014180 59989.822411 :RTO004: 4 23.398887 0.000000 439.210977 462.609864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175563 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379487 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176590 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379756 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967216 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000482 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0004097 for atom 1 spin 1) 0.0001668 :BIG check (qbig,qrms,qtot) 0.137D-03 0.155D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15018 DISTAN 0.0001483 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001512 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.8105 Expected 0.7170 Next 0.5359 All 0.7806 :INFO : Bounds 0.898D-01 0.200D+00 0.187D+00 0.898D-01 :DIRM : MEMORY 8/8 RESCALE 3.903 RED 0.810 PRED 0.717 NEXT 0.536 :INFO : DMIXM and Projections 0.898D-01 0.536D+00 :DIRP : |BROYD|= 0.148D-02 |PRATT|= 0.201D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.453D-02 |PRATT|= 0.603D-03 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175785 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379498 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966945 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731522 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.677 0.000 0.000 176.677 partial forces :FOR003: 3.ATOM 1.686 0.000 0.000 1.686 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.677 partial forces :FCA003: 3.ATOM 0.000 0.000 1.686 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.677000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.686000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.67227 *10**21 V / m**2 V20 TOT/SRF= 0.58220 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33613 0.00000 0.00000 -0.33613 0.00000 0.00000 0.00000 -0.33613 0.00000 0.00000 -0.33613 0.00000 0.00000 0.00000 0.67227 0.00000 0.00000 0.67227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.76443 *10**21 V / m**2 V20 TOT/SRF= -2.39407 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38222 0.00000 0.00000 1.38222 0.00000 0.00000 0.00000 1.38222 0.00000 0.00000 1.38222 0.00000 0.00000 0.00000 -2.76443 0.00000 0.00000 -2.76443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.81938 *10**21 V / m**2 V20 TOT/SRF= -1.57563 -0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90969 0.00000 0.00000 0.90969 0.00000 0.00000 0.00000 0.90969 0.00000 0.00000 0.90969 0.00000 0.00000 0.00000 -1.81938 0.00000 0.00000 -1.81938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.67982 *10**21 V / m**2 V20 TOT/SRF= 1.45476 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83991 0.00000 0.00000 -0.83991 0.00000 0.00000 0.00000 -0.83991 0.00000 0.00000 -0.83991 0.00000 0.00000 0.00000 1.67982 0.00000 0.00000 1.67982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 783.355 0.000 0.000 783.355 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.600 0.000 0.000 -142.600 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436170E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3436170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638416E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638416E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171238E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171238E-01 :DEN : DENSITY INTEGRALS = -11403.533574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45158 -0.76331 v5,v5c,v5x -0.36603 0.32805 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59169 v5,v5c,v5x 0.19304 0.78472 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836848 -3.4836848 -3.4789770 -3.4789770 -3.4731534 :EIG00006: -3.4721381 -2.0988727 -2.0988060 -2.0979531 -2.0979246 :EIG00011: -2.0978339 -2.0978339 -2.0977801 -2.0977801 -2.0965828 :EIG00016: -2.0965753 -2.0872707 -2.0826710 -1.3187896 -1.2843999 :EIG00021: -0.7669282 -0.7669282 -0.7627273 -0.7591867 -0.7591867 :EIG00026: -0.7489073 -0.4059743 -0.3169558 0.0156609 0.0183032 :EIG00031: 0.0183032 0.0391642 0.1086878 0.1086878 0.1356115 :EIG00036: 0.1762322 0.2073818 0.2073818 0.2524535 0.2774967 :EIG00041: 0.2774967 0.3559001 0.3927278 0.3949966 0.4223095 :EIG00046: 0.4223095 0.4388518 0.5192120 0.6255382 0.6255382 :EIG00051: 0.6770933 0.6781861 0.7129074 0.7232451 0.8581580 :EIG00056: 0.8863366 0.9141518 0.9264824 0.9314839 0.9534420 :EIG00061: 0.9534420 0.9553422 0.9752207 0.9752207 1.0668382 :EIG00066: 1.0668382 1.0899974 1.1743900 1.2648352 1.2648352 :EIG00071: 1.2708153 1.3248116 1.4001133 1.4472571 1.4522591 :EIG00076: 1.4522591 1.4640631 1.4640631 1.5429835 1.6150212 :EIG00081: 1.6231891 1.7366673 1.7366673 1.7552072 1.8074378 :EIG00086: 1.8136826 1.8136826 1.8223204 1.8752958 1.9959498 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200618 0.240810 2.00000000 :BAN00039: 39 0.215548 0.297524 2.00000000 :BAN00040: 40 0.234412 0.297524 2.00000000 :BAN00041: 41 0.267106 0.324456 2.00000000 :BAN00042: 42 0.298281 0.357580 2.00000000 :BAN00043: 43 0.304926 0.394995 2.00000000 :BAN00044: 44 0.304926 0.399566 2.00000000 :BAN00045: 45 0.357475 0.422488 1.93170662 :BAN00046: 46 0.358669 0.422488 1.90216398 :BAN00047: 47 0.379181 0.521329 0.08625071 :BAN00048: 48 0.379181 0.534106 0.07987869 :BAN00049: 49 0.464477 0.625538 0.00000000 :BAN00050: 50 0.464477 0.625538 0.00000000 :BAN00051: 51 0.662040 0.781344 0.00000000 :BAN00052: 52 0.678186 0.807565 0.00000000 :BAN00053: 53 0.712907 0.835206 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3058 1.2699 1.1712 2.4427 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2146 6.1154 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.785839 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818308 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5996 0.2170 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748571 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810648 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616710 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.160378830 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378996567 Ry :2S 001: 2S -59.303505390 Ry :2PP001: 2P* -51.005698442 Ry :2P 001: 2P -50.088277224 Ry :3S 001: 3S -5.972069696 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 607.110 0.000 0.000 -607.110 :1S 002: 1S -860.201378558 Ry :2S 002: 2S -108.334441441 Ry :2PP002: 2P* -96.690903590 Ry :2P 002: 2P -94.003631126 Ry :3S 002: 3S -13.091744927 Ry :3PP002: 3P* -9.180715598 Ry :3P 002: 3P -8.811675691 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.389 0.000 0.000 144.389 :1S 003: 1S -1169.979369683 Ry :2S 003: 2S -157.590180387 Ry :2PP003: 2P* -143.328416743 Ry :2P 003: 2P -138.300409371 Ry :3S 003: 3S -23.588889543 Ry :3PP003: 3P* -18.410110881 Ry :3P 003: 3P -17.639342850 Ry :3DD003: 3D* -8.552514944 Ry :3D 003: 3D -8.418019135 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733419787 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947582 0.000000 14883.122936 14889.070518 :RTO002: 2 38.933865 0.000000 34991.546838 35030.480703 :RTO003: 3 135.808462 0.000000 59854.014556 59989.823018 :RTO004: 4 23.398973 0.000000 439.211013 462.609987 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174997 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175785 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379498 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966945 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000480 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000507 :DIS : CHARGE DISTANCE ( 0.0001839 for atom 1 spin 1) 0.0001007 :BIG check (qbig,qrms,qtot) 0.613D-04 0.815D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15006 DISTAN 0.0000905 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0001040 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 0.6505 Expected 0.5359 Next 0.5943 All 0.6805 :INFO : Bounds 0.132D+00 0.200D+00 0.168D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 3.783 RED 0.650 PRED 0.536 NEXT 0.594 :INFO : DMIXM and Projections 0.132D+00 0.594D+00 :DIRP : |BROYD|= 0.382D-03 |PRATT|= 0.175D-03 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.931D-03 |PRATT|= 0.601D-03 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379506 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731570 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.245 0.000 0.000 176.245 partial forces :FOR003: 3.ATOM 1.789 0.000 0.000 1.789 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.245 partial forces :FCA003: 3.ATOM 0.000 0.000 1.789 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.245000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.789000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.68022 *10**21 V / m**2 V20 TOT/SRF= 0.58908 -0.03334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34011 0.00000 0.00000 -0.34011 0.00000 0.00000 0.00000 -0.34011 0.00000 0.00000 -0.34011 0.00000 0.00000 0.00000 0.68022 0.00000 0.00000 0.68022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.76868 *10**21 V / m**2 V20 TOT/SRF= -2.39775 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38434 0.00000 0.00000 1.38434 0.00000 0.00000 0.00000 1.38434 0.00000 0.00000 1.38434 0.00000 0.00000 0.00000 -2.76868 0.00000 0.00000 -2.76868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.82411 *10**21 V / m**2 V20 TOT/SRF= -1.57972 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91205 0.00000 0.00000 0.91205 0.00000 0.00000 0.00000 0.91205 0.00000 0.00000 0.91205 0.00000 0.00000 0.00000 -1.82411 0.00000 0.00000 -1.82411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.67996 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67996 0.00000 0.00000 1.67996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.537 0.000 0.000 782.537 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.240 0.000 0.000 -142.240 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024125E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4024125E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435698E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638309E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638309E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171207E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171207E-01 :DEN : DENSITY INTEGRALS = -11403.534291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21489 -0.45158 -0.76331 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78472 -0.59168 v5,v5c,v5x 0.19303 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836840 -3.4836840 -3.4789762 -3.4789762 -3.4731542 :EIG00006: -3.4721388 -2.0988654 -2.0987987 -2.0979461 -2.0979176 :EIG00011: -2.0978259 -2.0978259 -2.0977720 -2.0977720 -2.0965743 :EIG00016: -2.0965668 -2.0872696 -2.0826697 -1.3188077 -1.2844191 :EIG00021: -0.7669303 -0.7669303 -0.7627216 -0.7591886 -0.7591886 :EIG00026: -0.7489022 -0.4059721 -0.3169539 0.0156454 0.0182870 :EIG00031: 0.0182870 0.0391462 0.1086701 0.1086701 0.1356091 :EIG00036: 0.1762315 0.2073842 0.2073842 0.2524525 0.2774992 :EIG00041: 0.2774992 0.3559036 0.3927291 0.3949981 0.4223107 :EIG00046: 0.4223107 0.4388514 0.5192103 0.6255393 0.6255393 :EIG00051: 0.6770927 0.6781862 0.7129089 0.7232490 0.8581588 :EIG00056: 0.8863330 0.9141488 0.9264799 0.9314841 0.9534414 :EIG00061: 0.9534414 0.9553395 0.9752230 0.9752230 1.0668366 :EIG00066: 1.0668366 1.0899984 1.1743884 1.2648328 1.2648328 :EIG00071: 1.2708141 1.3248112 1.4001149 1.4472605 1.4522601 :EIG00076: 1.4522601 1.4640588 1.4640588 1.5429863 1.6150217 :EIG00081: 1.6231886 1.7366680 1.7366680 1.7552017 1.8074377 :EIG00086: 1.8136809 1.8136809 1.8223198 1.8753005 1.9959471 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200620 0.240814 2.00000000 :BAN00039: 39 0.215550 0.297524 2.00000000 :BAN00040: 40 0.234412 0.297524 2.00000000 :BAN00041: 41 0.267109 0.324456 2.00000000 :BAN00042: 42 0.298282 0.357583 2.00000000 :BAN00043: 43 0.304924 0.394996 2.00000000 :BAN00044: 44 0.304924 0.399567 2.00000000 :BAN00045: 45 0.357476 0.422489 1.93171025 :BAN00046: 46 0.358670 0.422489 1.90216707 :BAN00047: 47 0.379182 0.521329 0.08624789 :BAN00048: 48 0.379182 0.534104 0.07987797 :BAN00049: 49 0.464476 0.625539 0.00000000 :BAN00050: 50 0.464476 0.625539 0.00000000 :BAN00051: 51 0.662041 0.781345 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712909 0.835207 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50301 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1896 0.0269 2.1228 4.3116 0.0000 1.3058 1.2699 1.1712 2.4427 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2146 6.1154 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.785057 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5996 0.2170 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.748904 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538104 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810028 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496662 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616578 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.160453033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378974724 Ry :2S 001: 2S -59.303503378 Ry :2PP001: 2P* -51.005694295 Ry :2P 001: 2P -50.088273263 Ry :3S 001: 3S -5.972069891 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 606.496 0.000 0.000 -606.496 :1S 002: 1S -860.201350722 Ry :2S 002: 2S -108.334421283 Ry :2PP002: 2P* -96.690882256 Ry :2P 002: 2P -94.003609954 Ry :3S 002: 3S -13.091736180 Ry :3PP002: 3P* -9.180706983 Ry :3P 002: 3P -8.811667290 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.062 0.000 0.000 144.062 :1S 003: 1S -1169.979370680 Ry :2S 003: 2S -157.590180028 Ry :2PP003: 2P* -143.328416778 Ry :2P 003: 2P -138.300409342 Ry :3S 003: 3S -23.588885072 Ry :3PP003: 3P* -18.410106509 Ry :3P 003: 3P -17.639338440 Ry :3DD003: 3D* -8.552510855 Ry :3D 003: 3D -8.418015032 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733440985 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947565 0.000000 14883.123151 14889.070716 :RTO002: 2 38.933880 0.000000 34991.547004 35030.480884 :RTO003: 3 135.808325 0.000000 59854.014739 59989.823063 :RTO004: 4 23.399026 0.000000 439.210986 462.610012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379412 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966625 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379506 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000895 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000353 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000234 :DIS : CHARGE DISTANCE ( 0.0001898 for atom 1 spin 1) 0.0000845 :BIG check (qbig,qrms,qtot) 0.633D-04 0.757D-04 0.845D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15010 DISTAN 0.0000632 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000886 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 0.7790 Expected 0.5943 Next 0.2856 All 0.8405 :INFO : Bounds 0.157D+00 0.200D+00 0.350D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 3.713 RED 0.779 PRED 0.594 NEXT 0.286 :INFO : DMIXM and Projections 0.157D+00 0.286D+00 :DIRP : |BROYD|= 0.819D-03 |PRATT|= 0.142D-03 ANGLE= 19.2 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.600D-03 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379526 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731569 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.041 0.000 0.000 176.041 partial forces :FOR003: 3.ATOM 1.822 0.000 0.000 1.822 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.041 partial forces :FCA003: 3.ATOM 0.000 0.000 1.822 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.041000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.822000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.70353 *10**21 V / m**2 V20 TOT/SRF= 0.60927 -0.03344 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35176 0.00000 0.00000 -0.35176 0.00000 0.00000 0.00000 -0.35176 0.00000 0.00000 -0.35176 0.00000 0.00000 0.00000 0.70353 0.00000 0.00000 0.70353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.77562 *10**21 V / m**2 V20 TOT/SRF= -2.40376 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38781 0.00000 0.00000 1.38781 0.00000 0.00000 0.00000 1.38781 0.00000 0.00000 1.38781 0.00000 0.00000 0.00000 -2.77562 0.00000 0.00000 -2.77562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83394 *10**21 V / m**2 V20 TOT/SRF= -1.58824 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91697 0.00000 0.00000 0.91697 0.00000 0.00000 0.00000 0.91697 0.00000 0.00000 0.91697 0.00000 0.00000 0.00000 -1.83394 0.00000 0.00000 -1.83394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68012 *10**21 V / m**2 V20 TOT/SRF= 1.45502 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 1.68012 0.00000 0.00000 1.68012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.759 0.000 0.000 780.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.711 0.000 0.000 -141.711 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435105E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638154E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638154E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :DEN : DENSITY INTEGRALS = -11403.537335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45158 -0.76329 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836530 -3.4836530 -3.4789451 -3.4789451 -3.4731583 :EIG00006: -3.4721429 -2.0988499 -2.0987833 -2.0979311 -2.0979026 :EIG00011: -2.0978084 -2.0978084 -2.0977545 -2.0977545 -2.0965558 :EIG00016: -2.0965482 -2.0872658 -2.0826656 -1.3188304 -1.2844434 :EIG00021: -0.7669332 -0.7669332 -0.7627086 -0.7591913 -0.7591913 :EIG00026: -0.7488901 -0.4059690 -0.3169512 0.0156255 0.0182670 :EIG00031: 0.0182670 0.0391226 0.1086482 0.1086482 0.1356043 :EIG00036: 0.1762418 0.2073920 0.2073920 0.2524728 0.2775057 :EIG00041: 0.2775057 0.3559099 0.3927322 0.3950298 0.4223180 :EIG00046: 0.4223180 0.4388800 0.5192106 0.6255443 0.6255443 :EIG00051: 0.6770903 0.6781861 0.7129087 0.7232667 0.8581613 :EIG00056: 0.8863272 0.9141444 0.9264753 0.9314839 0.9534414 :EIG00061: 0.9534414 0.9553372 0.9752275 0.9752275 1.0668352 :EIG00066: 1.0668352 1.0899979 1.1743886 1.2648301 1.2648301 :EIG00071: 1.2708117 1.3248115 1.4001210 1.4472637 1.4522629 :EIG00076: 1.4522629 1.4640535 1.4640535 1.5429905 1.6150226 :EIG00081: 1.6231884 1.7366687 1.7366687 1.7551970 1.8074382 :EIG00086: 1.8136789 1.8136789 1.8223176 1.8753062 1.9959438 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200628 0.240823 2.00000000 :BAN00039: 39 0.215559 0.297527 2.00000000 :BAN00040: 40 0.234419 0.297527 2.00000000 :BAN00041: 41 0.267118 0.324474 2.00000000 :BAN00042: 42 0.298293 0.357589 2.00000000 :BAN00043: 43 0.304925 0.395028 2.00000000 :BAN00044: 44 0.304925 0.399569 2.00000000 :BAN00045: 45 0.357482 0.422496 1.93172205 :BAN00046: 46 0.358677 0.422496 1.90217968 :BAN00047: 47 0.379192 0.521336 0.08624082 :BAN00048: 48 0.379192 0.534109 0.07986744 :BAN00049: 49 0.464492 0.625544 0.00000000 :BAN00050: 50 0.464492 0.625544 0.00000000 :BAN00051: 51 0.662040 0.781349 0.00000000 :BAN00052: 52 0.678186 0.807568 0.00000000 :BAN00053: 53 0.712909 0.835210 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1895 0.0269 2.1228 4.3116 0.0000 1.3059 1.2697 1.1711 2.4428 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2146 6.1153 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.773907 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.750035 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808664 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496684 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616390 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.159957332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378899266 Ry :2S 001: 2S -59.303467293 Ry :2PP001: 2P* -51.005653776 Ry :2P 001: 2P -50.088233135 Ry :3S 001: 3S -5.972050320 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.115 0.000 0.000 -605.115 :1S 002: 1S -860.201291449 Ry :2S 002: 2S -108.334379169 Ry :2PP002: 2P* -96.690837578 Ry :2P 002: 2P -94.003565628 Ry :3S 002: 3S -13.091717194 Ry :3PP002: 3P* -9.180688282 Ry :3P 002: 3P -8.811649016 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.546 0.000 0.000 143.546 :1S 003: 1S -1169.979371290 Ry :2S 003: 2S -157.590177951 Ry :2PP003: 2P* -143.328415515 Ry :2P 003: 2P -138.300407948 Ry :3S 003: 3S -23.588874189 Ry :3PP003: 3P* -18.410095838 Ry :3P 003: 3P -17.639327686 Ry :3DD003: 3D* -8.552500803 Ry :3D 003: 3D -8.418004947 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733458103 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947547 0.000000 14883.123420 14889.070966 :RTO002: 2 38.933892 0.000000 34991.547629 35030.481520 :RTO003: 3 135.808087 0.000000 59854.015117 59989.823205 :RTO004: 4 23.399087 0.000000 439.210910 462.609996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175288 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379364 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379526 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000233 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000129 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000280 :DIS : CHARGE DISTANCE ( 0.0000872 for atom 1 spin 1) 0.0000379 :BIG check (qbig,qrms,qtot) 0.291D-04 0.337D-04 0.379D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15022 DISTAN 0.0000178 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000321 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.3248 Expected 0.2856 Next 0.3348 All 0.3583 :INFO : Bounds 0.314D+00 0.200D+00 0.299D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.687 RED 0.325 PRED 0.286 NEXT 0.335 :INFO : DMIXM and Projections 0.200D+00 0.335D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.509D-04 ANGLE= 49.2 DEGREES :DIRB : |BROYD|= 0.441D-03 |PRATT|= 0.274D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175381 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.644 0.000 0.000 175.644 partial forces :FOR003: 3.ATOM 1.835 0.000 0.000 1.835 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.644 partial forces :FCA003: 3.ATOM 0.000 0.000 1.835 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.644000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.835000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.70846 *10**21 V / m**2 V20 TOT/SRF= 0.61355 -0.03344 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35423 0.00000 0.00000 -0.35423 0.00000 0.00000 0.00000 -0.35423 0.00000 0.00000 -0.35423 0.00000 0.00000 0.00000 0.70846 0.00000 0.00000 0.70846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.77856 *10**21 V / m**2 V20 TOT/SRF= -2.40631 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38928 0.00000 0.00000 1.38928 0.00000 0.00000 0.00000 1.38928 0.00000 0.00000 1.38928 0.00000 0.00000 0.00000 -2.77856 0.00000 0.00000 -2.77856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83546 *10**21 V / m**2 V20 TOT/SRF= -1.58956 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91773 0.00000 0.00000 0.91773 0.00000 0.00000 0.00000 0.91773 0.00000 0.00000 0.91773 0.00000 0.00000 0.00000 -1.83546 0.00000 0.00000 -1.83546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68014 *10**21 V / m**2 V20 TOT/SRF= 1.45504 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 1.68014 0.00000 0.00000 1.68014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.621 0.000 0.000 780.621 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.983 0.000 0.000 -141.983 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020787E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435037E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435037E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638132E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171113E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171113E-01 :DEN : DENSITY INTEGRALS = -11403.537380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45158 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59168 v5,v5c,v5x 0.19303 0.78470 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836450 -3.4836450 -3.4789370 -3.4789370 -3.4731572 :EIG00006: -3.4721418 -2.0988580 -2.0987914 -2.0979393 -2.0979108 :EIG00011: -2.0978152 -2.0978152 -2.0977614 -2.0977614 -2.0965622 :EIG00016: -2.0965547 -2.0872670 -2.0826671 -1.3188164 -1.2844285 :EIG00021: -0.7669344 -0.7669344 -0.7627091 -0.7591927 -0.7591927 :EIG00026: -0.7488901 -0.4059718 -0.3169538 0.0156367 0.0182800 :EIG00031: 0.0182800 0.0391352 0.1086625 0.1086625 0.1356031 :EIG00036: 0.1762446 0.2073917 0.2073917 0.2524772 0.2775042 :EIG00041: 0.2775042 0.3559103 0.3927327 0.3950373 0.4223186 :EIG00046: 0.4223186 0.4388870 0.5192117 0.6255437 0.6255437 :EIG00051: 0.6770890 0.6781853 0.7129070 0.7232681 0.8581610 :EIG00056: 0.8863273 0.9141453 0.9264743 0.9314826 0.9534403 :EIG00061: 0.9534403 0.9553404 0.9752263 0.9752263 1.0668354 :EIG00066: 1.0668354 1.0899966 1.1743901 1.2648305 1.2648305 :EIG00071: 1.2708110 1.3248123 1.4001200 1.4472601 1.4522621 :EIG00076: 1.4522621 1.4640555 1.4640555 1.5429885 1.6150218 :EIG00081: 1.6231899 1.7366681 1.7366681 1.7552005 1.8074381 :EIG00086: 1.8136788 1.8136788 1.8223164 1.8753039 1.9959455 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200628 0.240822 2.00000000 :BAN00039: 39 0.215558 0.297526 2.00000000 :BAN00040: 40 0.234420 0.297526 2.00000000 :BAN00041: 41 0.267117 0.324477 2.00000000 :BAN00042: 42 0.298294 0.357590 2.00000000 :BAN00043: 43 0.304926 0.395035 2.00000000 :BAN00044: 44 0.304926 0.399570 2.00000000 :BAN00045: 45 0.357484 0.422497 1.93171989 :BAN00046: 46 0.358679 0.422497 1.90217869 :BAN00047: 47 0.379194 0.521337 0.08623774 :BAN00048: 48 0.379194 0.534111 0.07986367 :BAN00049: 49 0.464496 0.625544 0.00000000 :BAN00050: 50 0.464496 0.625544 0.00000000 :BAN00051: 51 0.662038 0.781348 0.00000000 :BAN00052: 52 0.678185 0.807566 0.00000000 :BAN00053: 53 0.712907 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0269 2.1228 4.3116 0.0000 1.3059 1.2697 1.1711 2.4428 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2146 6.1153 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.771734 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818352 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5997 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.750010 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808581 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496671 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616508 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.159822274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378877213 Ry :2S 001: 2S -59.303452059 Ry :2PP001: 2P* -51.005637639 Ry :2P 001: 2P -50.088217079 Ry :3S 001: 3S -5.972044173 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.994 0.000 0.000 -604.994 :1S 002: 1S -860.201307673 Ry :2S 002: 2S -108.334394017 Ry :2PP002: 2P* -96.690852813 Ry :2P 002: 2P -94.003580813 Ry :3S 002: 3S -13.091724741 Ry :3PP002: 3P* -9.180695794 Ry :3P 002: 3P -8.811656400 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.743 0.000 0.000 143.743 :1S 003: 1S -1169.979374500 Ry :2S 003: 2S -157.590180981 Ry :2PP003: 2P* -143.328418616 Ry :2P 003: 2P -138.300411037 Ry :3S 003: 3S -23.588876181 Ry :3PP003: 3P* -18.410097846 Ry :3P 003: 3P -17.639329677 Ry :3DD003: 3D* -8.552502862 Ry :3D 003: 3D -8.418007000 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430065 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947553 0.000000 14883.123356 14889.070909 :RTO002: 2 38.933937 0.000000 34991.547946 35030.481883 :RTO003: 3 135.808158 0.000000 59854.015186 59989.823344 :RTO004: 4 23.399032 0.000000 439.210887 462.609919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531021 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175429 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379422 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000048 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0000357 for atom 1 spin 1) 0.0000134 :BIG check (qbig,qrms,qtot) 0.119D-04 0.132D-04 0.134D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0000135 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000137 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.6151 Expected 0.3348 Next 0.4518 All 0.4402 :INFO : Bounds 0.400D+00 0.200D+00 0.221D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.556 RED 0.615 PRED 0.335 NEXT 0.452 :INFO : DMIXM and Projections 0.200D+00 0.452D+00 :DIRP : |BROYD|= 0.525D-04 |PRATT|= 0.372D-04 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.120D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175400 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379457 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731539 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.627 0.000 0.000 175.627 partial forces :FOR003: 3.ATOM 1.760 0.000 0.000 1.760 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.627 partial forces :FCA003: 3.ATOM 0.000 0.000 1.760 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.627000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.760000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71003 *10**21 V / m**2 V20 TOT/SRF= 0.61490 -0.03343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35502 0.00000 0.00000 -0.35502 0.00000 0.00000 0.00000 -0.35502 0.00000 0.00000 -0.35502 0.00000 0.00000 0.00000 0.71003 0.00000 0.00000 0.71003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.77987 *10**21 V / m**2 V20 TOT/SRF= -2.40744 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38993 0.00000 0.00000 1.38993 0.00000 0.00000 0.00000 1.38993 0.00000 0.00000 1.38993 0.00000 0.00000 0.00000 -2.77987 0.00000 0.00000 -2.77987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83563 *10**21 V / m**2 V20 TOT/SRF= -1.58970 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91781 0.00000 0.00000 0.91781 0.00000 0.00000 0.00000 0.91781 0.00000 0.00000 0.91781 0.00000 0.00000 0.00000 -1.83563 0.00000 0.00000 -1.83563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68017 *10**21 V / m**2 V20 TOT/SRF= 1.45507 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68017 0.00000 0.00000 1.68017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.648 0.000 0.000 780.648 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.066 0.000 0.000 -142.066 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638113E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638113E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :DEN : DENSITY INTEGRALS = -11403.537416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45158 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59168 v5,v5c,v5x 0.19303 0.78470 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836413 -3.4836413 -3.4789333 -3.4789333 -3.4731561 :EIG00006: -3.4721407 -2.0988590 -2.0987924 -2.0979403 -2.0979118 :EIG00011: -2.0978156 -2.0978156 -2.0977618 -2.0977618 -2.0965625 :EIG00016: -2.0965549 -2.0872686 -2.0826687 -1.3188136 -1.2844255 :EIG00021: -0.7669356 -0.7669356 -0.7627109 -0.7591939 -0.7591939 :EIG00026: -0.7488918 -0.4059714 -0.3169534 0.0156391 0.0182825 :EIG00031: 0.0182825 0.0391378 0.1086654 0.1086654 0.1356042 :EIG00036: 0.1762468 0.2073924 0.2073924 0.2524802 0.2775047 :EIG00041: 0.2775047 0.3559109 0.3927335 0.3950411 0.4223196 :EIG00046: 0.4223196 0.4388906 0.5192125 0.6255443 0.6255443 :EIG00051: 0.6770885 0.6781852 0.7129060 0.7232692 0.8581604 :EIG00056: 0.8863268 0.9141456 0.9264735 0.9314825 0.9534403 :EIG00061: 0.9534403 0.9553412 0.9752253 0.9752253 1.0668352 :EIG00066: 1.0668352 1.0899959 1.1743906 1.2648310 1.2648310 :EIG00071: 1.2708118 1.3248123 1.4001203 1.4472594 1.4522620 :EIG00076: 1.4522620 1.4640562 1.4640562 1.5429886 1.6150216 :EIG00081: 1.6231903 1.7366678 1.7366678 1.7552014 1.8074378 :EIG00086: 1.8136793 1.8136793 1.8223157 1.8753030 1.9959464 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200629 0.240822 2.00000000 :BAN00039: 39 0.215559 0.297527 2.00000000 :BAN00040: 40 0.234421 0.297527 2.00000000 :BAN00041: 41 0.267118 0.324479 2.00000000 :BAN00042: 42 0.298296 0.357590 2.00000000 :BAN00043: 43 0.304927 0.395039 2.00000000 :BAN00044: 44 0.304927 0.399571 2.00000000 :BAN00045: 45 0.357485 0.422498 1.93171964 :BAN00046: 46 0.358680 0.422498 1.90217915 :BAN00047: 47 0.379196 0.521338 0.08623818 :BAN00048: 48 0.379196 0.534112 0.07986303 :BAN00049: 49 0.464499 0.625544 0.00000000 :BAN00050: 50 0.464499 0.625544 0.00000000 :BAN00051: 51 0.662037 0.781348 0.00000000 :BAN00052: 52 0.678185 0.807566 0.00000000 :BAN00053: 53 0.712906 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1895 0.0269 2.1228 4.3116 0.0000 1.3059 1.2697 1.1711 2.4428 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3708 0.2147 6.1152 0.3392 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.770970 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5467 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5997 0.2170 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.749913 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808631 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616533 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.159746390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.626976781 = 26.2371287838 sum_i Sigma_oo(i)*n(i)/2= 82.3155884088 *n/2= 82.3564017864 :EORB -0.695212713884 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378870374 Ry :2S 001: 2S -59.303445969 Ry :2PP001: 2P* -51.005631403 Ry :2P 001: 2P -50.088210856 Ry :3S 001: 3S -5.972041183 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.014 0.000 0.000 -605.014 :1S 002: 1S -860.201312671 Ry :2S 002: 2S -108.334397932 Ry :2PP002: 2P* -96.690856952 Ry :2P 002: 2P -94.003584922 Ry :3S 002: 3S -13.091725459 Ry :3PP002: 3P* -9.180696501 Ry :3P 002: 3P -8.811657054 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.803 0.000 0.000 143.803 :1S 003: 1S -1169.979375685 Ry :2S 003: 2S -157.590182469 Ry :2PP003: 2P* -143.328420047 Ry :2P 003: 2P -138.300412478 Ry :3S 003: 3S -23.588878119 Ry :3PP003: 3P* -18.410099776 Ry :3P 003: 3P -17.639331612 Ry :3DD003: 3D* -8.552504773 Ry :3D 003: 3D -8.418008912 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733425423 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947552 0.000000 14883.123330 14889.070882 :RTO002: 2 38.933915 0.000000 34991.547998 35030.481913 :RTO003: 3 135.808197 0.000000 59854.015182 59989.823379 :RTO004: 4 23.399022 0.000000 439.210887 462.609908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530866 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175452 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379450 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175400 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379457 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0000177 for atom 1 spin 1) 0.0000076 :BIG check (qbig,qrms,qtot) 0.589D-05 0.686D-05 0.757D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15022 DISTAN 0.0000102 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0000078 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 0.6689 Expected 0.4518 Next 0.4401 All 0.5931 :INFO : Bounds 0.337D+00 0.200D+00 0.227D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.518 RED 0.669 PRED 0.452 NEXT 0.440 :INFO : DMIXM and Projections 0.200D+00 0.440D+00 :DIRP : |BROYD|= 0.691D-04 |PRATT|= 0.277D-04 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.714D-04 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175449 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379453 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.731535 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.634 0.000 0.000 175.634 partial forces :FOR003: 3.ATOM 1.737 0.000 0.000 1.737 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.634 partial forces :FCA003: 3.ATOM 0.000 0.000 1.737 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.634000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.737000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71189 *10**21 V / m**2 V20 TOT/SRF= 0.61651 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35594 0.00000 0.00000 -0.35594 0.00000 0.00000 0.00000 -0.35594 0.00000 0.00000 -0.35594 0.00000 0.00000 0.00000 0.71189 0.00000 0.00000 0.71189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78060 *10**21 V / m**2 V20 TOT/SRF= -2.40807 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39030 0.00000 0.00000 1.39030 0.00000 0.00000 0.00000 1.39030 0.00000 0.00000 1.39030 0.00000 0.00000 0.00000 -2.78060 0.00000 0.00000 -2.78060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83539 *10**21 V / m**2 V20 TOT/SRF= -1.58950 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91770 0.00000 0.00000 0.91770 0.00000 0.00000 0.00000 0.91770 0.00000 0.00000 0.91770 0.00000 0.00000 0.00000 -1.83539 0.00000 0.00000 -1.83539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68022 *10**21 V / m**2 V20 TOT/SRF= 1.45511 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68022 0.00000 0.00000 1.68022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.717 0.000 0.000 780.717 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.044 0.000 0.000 -142.044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638090E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638090E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171107E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171107E-01 :DEN : DENSITY INTEGRALS = -11403.537737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45158 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836363 -3.4836363 -3.4789283 -3.4789283 -3.4731573 :EIG00006: -3.4721420 -2.0988553 -2.0987886 -2.0979365 -2.0979080 :EIG00011: -2.0978114 -2.0978114 -2.0977576 -2.0977576 -2.0965582 :EIG00016: -2.0965506 -2.0872698 -2.0826698 -1.3188156 -1.2844276 :EIG00021: -0.7669363 -0.7669363 -0.7627128 -0.7591947 -0.7591947 :EIG00026: -0.7488937 -0.4059693 -0.3169514 0.0156379 0.0182806 :EIG00031: 0.0182806 0.0391360 0.1086633 0.1086633 0.1356062 :EIG00036: 0.1762502 0.2073933 0.2073933 0.2524850 0.2775061 :EIG00041: 0.2775061 0.3559102 0.3927334 0.3950467 0.4223209 :EIG00046: 0.4223209 0.4388959 0.5192138 0.6255454 0.6255454 :EIG00051: 0.6770880 0.6781856 0.7129048 0.7232717 0.8581599 :EIG00056: 0.8863264 0.9141458 0.9264732 0.9314826 0.9534410 :EIG00061: 0.9534410 0.9553409 0.9752245 0.9752245 1.0668351 :EIG00066: 1.0668351 1.0899947 1.1743912 1.2648319 1.2648319 :EIG00071: 1.2708135 1.3248124 1.4001213 1.4472596 1.4522624 :EIG00076: 1.4522624 1.4640564 1.4640564 1.5429895 1.6150216 :EIG00081: 1.6231903 1.7366676 1.7366676 1.7552017 1.8074376 :EIG00086: 1.8136803 1.8136803 1.8223149 1.8753021 1.9959473 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200632 0.240824 2.00000000 :BAN00039: 39 0.215560 0.297529 2.00000000 :BAN00040: 40 0.234424 0.297529 2.00000000 :BAN00041: 41 0.267120 0.324483 2.00000000 :BAN00042: 42 0.298298 0.357590 2.00000000 :BAN00043: 43 0.304929 0.395045 2.00000000 :BAN00044: 44 0.304929 0.399571 2.00000000 :BAN00045: 45 0.357486 0.422499 1.93172101 :BAN00046: 46 0.358682 0.422499 1.90218045 :BAN00047: 47 0.379197 0.521340 0.08623834 :BAN00048: 48 0.379197 0.534114 0.07986020 :BAN00049: 49 0.464502 0.625545 0.00000000 :BAN00050: 50 0.464502 0.625545 0.00000000 :BAN00051: 51 0.662036 0.781348 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712905 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.849488 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790110 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808024 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496663 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616661 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160908480 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378867673 Ry :2S 001: 2S -59.303441295 Ry :2PP001: 2P* -51.005626906 Ry :2P 001: 2P -50.088206344 Ry :3S 001: 3S -5.972038140 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.065 0.000 0.000 -605.065 :1S 002: 1S -860.201308973 Ry :2S 002: 2S -108.334394004 Ry :2PP002: 2P* -96.690853058 Ry :2P 002: 2P -94.003581024 Ry :3S 002: 3S -13.091721295 Ry :3PP002: 3P* -9.180692352 Ry :3P 002: 3P -8.811652909 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.781 0.000 0.000 143.781 :1S 003: 1S -1169.979374671 Ry :2S 003: 2S -157.590182103 Ry :2PP003: 2P* -143.328419552 Ry :2P 003: 2P -138.300412004 Ry :3S 003: 3S -23.588878960 Ry :3PP003: 3P* -18.410100596 Ry :3P 003: 3P -17.639332453 Ry :3DD003: 3D* -8.552505555 Ry :3D 003: 3D -8.418009702 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430973 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946555 0.000000 14883.123329 14889.069884 :RTO002: 2 38.931399 0.000000 34991.547933 35030.479332 :RTO003: 3 135.807702 0.000000 59854.015141 59989.822843 :RTO004: 4 23.399006 0.000000 439.210895 462.609901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172444 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379229 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966626 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175449 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379453 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002710 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000190 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0003373 for atom 1 spin 1) 0.0001585 :BIG check (qbig,qrms,qtot) 0.112D-03 0.153D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15022 DISTAN 0.0001806 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002996 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 29.7709 Expected 0.4401 Next 0.0198 All 35.8142 :INFO : Bounds 0.100D+00 0.200D+00 0.504D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.557 RED 29.771 PRED 0.440 NEXT 0.020 :INFO : DMIXM and Projections 0.100D+00 0.198D-01 :DIRP : |BROYD|= 0.937D-04 |PRATT|= 0.248D-03 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.215D-03 |PRATT|= 0.128D-02 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175428 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379470 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.652 0.000 0.000 175.652 partial forces :FOR003: 3.ATOM 1.737 0.000 0.000 1.737 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.652 partial forces :FCA003: 3.ATOM 0.000 0.000 1.737 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.652000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.737000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.71078 *10**21 V / m**2 V20 TOT/SRF= 0.61555 -0.03342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35539 0.00000 0.00000 -0.35539 0.00000 0.00000 0.00000 -0.35539 0.00000 0.00000 -0.35539 0.00000 0.00000 0.00000 0.71078 0.00000 0.00000 0.71078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.77878 *10**21 V / m**2 V20 TOT/SRF= -2.40649 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38939 0.00000 0.00000 1.38939 0.00000 0.00000 0.00000 1.38939 0.00000 0.00000 1.38939 0.00000 0.00000 0.00000 -2.77878 0.00000 0.00000 -2.77878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83528 *10**21 V / m**2 V20 TOT/SRF= -1.58940 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91764 0.00000 0.00000 0.91764 0.00000 0.00000 0.00000 0.91764 0.00000 0.00000 0.91764 0.00000 0.00000 0.00000 -1.83528 0.00000 0.00000 -1.83528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68013 *10**21 V / m**2 V20 TOT/SRF= 1.45503 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 1.68013 0.00000 0.00000 1.68013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.646 0.000 0.000 780.646 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.044 0.000 0.000 -142.044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4020900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435187E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638137E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638137E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171108E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171108E-01 :DEN : DENSITY INTEGRALS = -11403.537859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45158 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59168 v5,v5c,v5x 0.19303 0.78470 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836353 -3.4836353 -3.4789272 -3.4789272 -3.4731571 :EIG00006: -3.4721417 -2.0988564 -2.0987898 -2.0979377 -2.0979091 :EIG00011: -2.0978132 -2.0978132 -2.0977593 -2.0977593 -2.0965600 :EIG00016: -2.0965525 -2.0872680 -2.0826681 -1.3188139 -1.2844258 :EIG00021: -0.7669351 -0.7669351 -0.7627106 -0.7591934 -0.7591934 :EIG00026: -0.7488915 -0.4059708 -0.3169528 0.0156391 0.0182822 :EIG00031: 0.0182822 0.0391376 0.1086651 0.1086651 0.1356047 :EIG00036: 0.1762495 0.2073933 0.2073933 0.2524853 0.2775056 :EIG00041: 0.2775056 0.3559106 0.3927335 0.3950472 0.4223209 :EIG00046: 0.4223209 0.4388968 0.5192134 0.6255452 0.6255452 :EIG00051: 0.6770885 0.6781854 0.7129055 0.7232718 0.8581607 :EIG00056: 0.8863271 0.9141458 0.9264738 0.9314827 0.9534409 :EIG00061: 0.9534409 0.9553411 0.9752255 0.9752255 1.0668356 :EIG00066: 1.0668356 1.0899954 1.1743912 1.2648316 1.2648316 :EIG00071: 1.2708121 1.3248124 1.4001213 1.4472594 1.4522626 :EIG00076: 1.4522626 1.4640565 1.4640565 1.5429889 1.6150217 :EIG00081: 1.6231901 1.7366678 1.7366678 1.7552021 1.8074380 :EIG00086: 1.8136797 1.8136797 1.8223157 1.8753026 1.9959467 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200631 0.240824 2.00000000 :BAN00039: 39 0.215560 0.297528 2.00000000 :BAN00040: 40 0.234423 0.297528 2.00000000 :BAN00041: 41 0.267119 0.324483 2.00000000 :BAN00042: 42 0.298298 0.357590 2.00000000 :BAN00043: 43 0.304928 0.395045 2.00000000 :BAN00044: 44 0.304928 0.399571 2.00000000 :BAN00045: 45 0.357486 0.422499 1.93172078 :BAN00046: 46 0.358682 0.422499 1.90218028 :BAN00047: 47 0.379198 0.521339 0.08623800 :BAN00048: 48 0.379198 0.534114 0.07986094 :BAN00049: 49 0.464502 0.625545 0.00000000 :BAN00050: 50 0.464502 0.625545 0.00000000 :BAN00051: 51 0.662037 0.781348 0.00000000 :BAN00052: 52 0.678185 0.807566 0.00000000 :BAN00053: 53 0.712905 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.849260 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790340 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.807937 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496661 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616665 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160886970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378867131 Ry :2S 001: 2S -59.303440894 Ry :2PP001: 2P* -51.005626509 Ry :2P 001: 2P -50.088205947 Ry :3S 001: 3S -5.972037264 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.004 0.000 0.000 -605.004 :1S 002: 1S -860.201307147 Ry :2S 002: 2S -108.334393245 Ry :2PP002: 2P* -96.690852106 Ry :2P 002: 2P -94.003580098 Ry :3S 002: 3S -13.091722788 Ry :3PP002: 3P* -9.180693845 Ry :3P 002: 3P -8.811654433 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.787 0.000 0.000 143.787 :1S 003: 1S -1169.979374450 Ry :2S 003: 2S -157.590181342 Ry :2PP003: 2P* -143.328418898 Ry :2P 003: 2P -138.300411333 Ry :3S 003: 3S -23.588877200 Ry :3PP003: 3P* -18.410098855 Ry :3P 003: 3P -17.639330695 Ry :3DD003: 3D* -8.552503850 Ry :3D 003: 3D -8.418007991 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733426364 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946555 0.000000 14883.123301 14889.069856 :RTO002: 2 38.931449 0.000000 34991.547997 35030.479446 :RTO003: 3 135.807681 0.000000 59854.015163 59989.822843 :RTO004: 4 23.398998 0.000000 439.210887 462.609885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172508 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379221 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175428 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379470 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002633 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000207 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0003277 for atom 1 spin 1) 0.0001551 :BIG check (qbig,qrms,qtot) 0.109D-03 0.149D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0001824 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002950 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.9975 Expected 0.0198 Next 0.0132 All 0.9856 :INFO : Bounds 0.101D+00 0.200D+00 0.759D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.602 RED 0.997 PRED 0.020 NEXT 0.013 :INFO : DMIXM and Projections 0.101D+00 0.132D-01 :DIRP : |BROYD|= 0.972D-04 |PRATT|= 0.258D-03 ANGLE= 69.6 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.128D-02 ANGLE= 133.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175451 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379454 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729598 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.642 0.000 0.000 175.642 partial forces :FOR003: 3.ATOM 1.743 0.000 0.000 1.743 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.642 partial forces :FCA003: 3.ATOM 0.000 0.000 1.743 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.743000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71245 *10**21 V / m**2 V20 TOT/SRF= 0.61700 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35622 0.00000 0.00000 -0.35622 0.00000 0.00000 0.00000 -0.35622 0.00000 0.00000 -0.35622 0.00000 0.00000 0.00000 0.71245 0.00000 0.00000 0.71245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78057 *10**21 V / m**2 V20 TOT/SRF= -2.40805 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39029 0.00000 0.00000 1.39029 0.00000 0.00000 0.00000 1.39029 0.00000 0.00000 1.39029 0.00000 0.00000 0.00000 -2.78057 0.00000 0.00000 -2.78057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83550 *10**21 V / m**2 V20 TOT/SRF= -1.58959 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91775 0.00000 0.00000 0.91775 0.00000 0.00000 0.00000 0.91775 0.00000 0.00000 0.91775 0.00000 0.00000 0.00000 -1.83550 0.00000 0.00000 -1.83550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68022 *10**21 V / m**2 V20 TOT/SRF= 1.45511 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68022 0.00000 0.00000 1.68022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.713 0.000 0.000 780.713 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.045 0.000 0.000 -142.045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435234E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435234E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638085E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :DEN : DENSITY INTEGRALS = -11403.537839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45158 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836352 -3.4836352 -3.4789272 -3.4789272 -3.4731579 :EIG00006: -3.4721425 -2.0988551 -2.0987885 -2.0979363 -2.0979078 :EIG00011: -2.0978113 -2.0978113 -2.0977574 -2.0977574 -2.0965580 :EIG00016: -2.0965505 -2.0872694 -2.0826694 -1.3188149 -1.2844268 :EIG00021: -0.7669360 -0.7669360 -0.7627124 -0.7591943 -0.7591943 :EIG00026: -0.7488933 -0.4059696 -0.3169516 0.0156385 0.0182813 :EIG00031: 0.0182813 0.0391367 0.1086640 0.1086640 0.1356060 :EIG00036: 0.1762505 0.2073931 0.2073931 0.2524857 0.2775059 :EIG00041: 0.2775059 0.3559099 0.3927332 0.3950478 0.4223208 :EIG00046: 0.4223208 0.4388970 0.5192139 0.6255453 0.6255453 :EIG00051: 0.6770879 0.6781855 0.7129047 0.7232720 0.8581600 :EIG00056: 0.8863267 0.9141460 0.9264734 0.9314824 0.9534410 :EIG00061: 0.9534410 0.9553412 0.9752246 0.9752246 1.0668352 :EIG00066: 1.0668352 1.0899946 1.1743913 1.2648320 1.2648320 :EIG00071: 1.2708134 1.3248125 1.4001213 1.4472593 1.4522623 :EIG00076: 1.4522623 1.4640566 1.4640566 1.5429892 1.6150216 :EIG00081: 1.6231904 1.7366675 1.7366675 1.7552020 1.8074376 :EIG00086: 1.8136803 1.8136803 1.8223149 1.8753018 1.9959475 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200632 0.240824 2.00000000 :BAN00039: 39 0.215560 0.297529 2.00000000 :BAN00040: 40 0.234424 0.297529 2.00000000 :BAN00041: 41 0.267120 0.324483 2.00000000 :BAN00042: 42 0.298298 0.357589 2.00000000 :BAN00043: 43 0.304929 0.395046 2.00000000 :BAN00044: 44 0.304929 0.399570 2.00000000 :BAN00045: 45 0.357486 0.422499 1.93172152 :BAN00046: 46 0.358682 0.422499 1.90218100 :BAN00047: 47 0.379197 0.521340 0.08623803 :BAN00048: 48 0.379197 0.534115 0.07985946 :BAN00049: 49 0.464502 0.625545 0.00000000 :BAN00050: 50 0.464502 0.625545 0.00000000 :BAN00051: 51 0.662036 0.781348 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712905 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.848993 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818055 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790128 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808012 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496662 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616665 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000007 :SUM : SUM OF EIGENVALUES = -100.160875505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378866491 Ry :2S 001: 2S -59.303440096 Ry :2PP001: 2P* -51.005625701 Ry :2P 001: 2P -50.088205140 Ry :3S 001: 3S -5.972037525 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.058 0.000 0.000 -605.058 :1S 002: 1S -860.201308218 Ry :2S 002: 2S -108.334393478 Ry :2PP002: 2P* -96.690852496 Ry :2P 002: 2P -94.003580467 Ry :3S 002: 3S -13.091721105 Ry :3PP002: 3P* -9.180692168 Ry :3P 002: 3P -8.811652731 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.780 0.000 0.000 143.780 :1S 003: 1S -1169.979374158 Ry :2S 003: 2S -157.590181598 Ry :2PP003: 2P* -143.328419049 Ry :2P 003: 2P -138.300411501 Ry :3S 003: 3S -23.588878426 Ry :3PP003: 3P* -18.410100065 Ry :3P 003: 3P -17.639331921 Ry :3DD003: 3D* -8.552505029 Ry :3D 003: 3D -8.418009176 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733429754 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946558 0.000000 14883.123324 14889.069882 :RTO002: 2 38.931399 0.000000 34991.547928 35030.479327 :RTO003: 3 135.807699 0.000000 59854.015143 59989.822841 :RTO004: 4 23.399004 0.000000 439.210894 462.609898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172457 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379229 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99623 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175451 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379454 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002698 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000189 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000069 :DIS : CHARGE DISTANCE ( 0.0003386 for atom 1 spin 1) 0.0001585 :BIG check (qbig,qrms,qtot) 0.113D-03 0.153D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15022 DISTAN 0.0001807 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002995 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 1.0030 Expected 0.0132 Next 0.0124 All 1.0142 :INFO : Bounds 0.100D+00 0.200D+00 0.807D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.674 RED 1.003 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.100D+00 0.124D-01 :DIRP : |BROYD|= 0.136D-04 |PRATT|= 0.257D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.256D-04 |PRATT|= 0.128D-02 ANGLE= 82.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175453 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379453 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729593 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.655 0.000 0.000 175.655 partial forces :FOR003: 3.ATOM 1.735 0.000 0.000 1.735 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.655 partial forces :FCA003: 3.ATOM 0.000 0.000 1.735 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.655000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.735000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71210 *10**21 V / m**2 V20 TOT/SRF= 0.61670 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35605 0.00000 0.00000 -0.35605 0.00000 0.00000 0.00000 -0.35605 0.00000 0.00000 -0.35605 0.00000 0.00000 0.00000 0.71210 0.00000 0.00000 0.71210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78055 *10**21 V / m**2 V20 TOT/SRF= -2.40803 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39027 0.00000 0.00000 1.39027 0.00000 0.00000 0.00000 1.39027 0.00000 0.00000 1.39027 0.00000 0.00000 0.00000 -2.78055 0.00000 0.00000 -2.78055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83534 *10**21 V / m**2 V20 TOT/SRF= -1.58945 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91767 0.00000 0.00000 0.91767 0.00000 0.00000 0.00000 0.91767 0.00000 0.00000 0.91767 0.00000 0.00000 0.00000 -1.83534 0.00000 0.00000 -1.83534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68021 *10**21 V / m**2 V20 TOT/SRF= 1.45511 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68021 0.00000 0.00000 1.68021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.727 0.000 0.000 780.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.048 0.000 0.000 -142.048 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435224E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435224E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638093E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638093E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171106E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171106E-01 :DEN : DENSITY INTEGRALS = -11403.537763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45158 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836365 -3.4836365 -3.4789284 -3.4789284 -3.4731587 :EIG00006: -3.4721433 -2.0988550 -2.0987883 -2.0979362 -2.0979077 :EIG00011: -2.0978111 -2.0978111 -2.0977572 -2.0977572 -2.0965578 :EIG00016: -2.0965503 -2.0872695 -2.0826695 -1.3188152 -1.2844272 :EIG00021: -0.7669360 -0.7669360 -0.7627126 -0.7591944 -0.7591944 :EIG00026: -0.7488935 -0.4059694 -0.3169515 0.0156382 0.0182810 :EIG00031: 0.0182810 0.0391364 0.1086636 0.1086636 0.1356061 :EIG00036: 0.1762502 0.2073928 0.2073928 0.2524850 0.2775057 :EIG00041: 0.2775057 0.3559092 0.3927327 0.3950467 0.4223203 :EIG00046: 0.4223203 0.4388959 0.5192139 0.6255451 0.6255451 :EIG00051: 0.6770879 0.6781857 0.7129047 0.7232716 0.8581600 :EIG00056: 0.8863267 0.9141460 0.9264734 0.9314824 0.9534410 :EIG00061: 0.9534410 0.9553411 0.9752246 0.9752246 1.0668352 :EIG00066: 1.0668352 1.0899946 1.1743913 1.2648321 1.2648321 :EIG00071: 1.2708135 1.3248125 1.4001213 1.4472595 1.4522623 :EIG00076: 1.4522623 1.4640566 1.4640566 1.5429893 1.6150215 :EIG00081: 1.6231904 1.7366676 1.7366676 1.7552019 1.8074377 :EIG00086: 1.8136804 1.8136804 1.8223150 1.8753019 1.9959475 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200631 0.240824 2.00000000 :BAN00039: 39 0.215560 0.297529 2.00000000 :BAN00040: 40 0.234424 0.297529 2.00000000 :BAN00041: 41 0.267119 0.324483 2.00000000 :BAN00042: 42 0.298297 0.357589 2.00000000 :BAN00043: 43 0.304929 0.395045 2.00000000 :BAN00044: 44 0.304929 0.399570 2.00000000 :BAN00045: 45 0.357485 0.422498 1.93172181 :BAN00046: 46 0.358681 0.422498 1.90218098 :BAN00047: 47 0.379196 0.521340 0.08623802 :BAN00048: 48 0.379196 0.534115 0.07985918 :BAN00049: 49 0.464502 0.625545 0.00000000 :BAN00050: 50 0.464502 0.625545 0.00000000 :BAN00051: 51 0.662036 0.781348 0.00000000 :BAN00052: 52 0.678186 0.807566 0.00000000 :BAN00053: 53 0.712905 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.849108 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818052 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790088 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1399 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808023 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496662 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616664 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160907702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378868412 Ry :2S 001: 2S -59.303441841 Ry :2PP001: 2P* -51.005627471 Ry :2P 001: 2P -50.088206907 Ry :3S 001: 3S -5.972038701 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.069 0.000 0.000 -605.069 :1S 002: 1S -860.201308348 Ry :2S 002: 2S -108.334393463 Ry :2PP002: 2P* -96.690852501 Ry :2P 002: 2P -94.003580469 Ry :3S 002: 3S -13.091720956 Ry :3PP002: 3P* -9.180692017 Ry :3P 002: 3P -8.811652578 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.784 0.000 0.000 143.784 :1S 003: 1S -1169.979374193 Ry :2S 003: 2S -157.590181674 Ry :2PP003: 2P* -143.328419113 Ry :2P 003: 2P -138.300411567 Ry :3S 003: 3S -23.588878621 Ry :3PP003: 3P* -18.410100256 Ry :3P 003: 3P -17.639332114 Ry :3DD003: 3D* -8.552505213 Ry :3D 003: 3D -8.418009360 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430820 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946558 0.000000 14883.123330 14889.069888 :RTO002: 2 38.931396 0.000000 34991.547936 35030.479332 :RTO003: 3 135.807698 0.000000 59854.015136 59989.822834 :RTO004: 4 23.399006 0.000000 439.210895 462.609902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854558 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535503 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379225 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175453 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379453 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000067 :DIS : CHARGE DISTANCE ( 0.0003405 for atom 1 spin 1) 0.0001598 :BIG check (qbig,qrms,qtot) 0.113D-03 0.154D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0001807 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002996 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 1.0002 Expected 0.0124 Next 0.0162 All 1.0003 :INFO : Bounds 0.100D+00 0.200D+00 0.615D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.774 RED 1.000 PRED 0.012 NEXT 0.016 :INFO : DMIXM and Projections 0.100D+00 0.162D-01 :DIRP : |BROYD|= 0.759D-04 |PRATT|= 0.264D-03 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.128D-02 ANGLE= 125.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175423 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379448 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729600 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.658 0.000 0.000 175.658 partial forces :FOR003: 3.ATOM 1.736 0.000 0.000 1.736 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.658 partial forces :FCA003: 3.ATOM 0.000 0.000 1.736 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.658000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.736000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71309 *10**21 V / m**2 V20 TOT/SRF= 0.61755 -0.03342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35654 0.00000 0.00000 -0.35654 0.00000 0.00000 0.00000 -0.35654 0.00000 0.00000 -0.35654 0.00000 0.00000 0.00000 0.71309 0.00000 0.00000 0.71309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78151 *10**21 V / m**2 V20 TOT/SRF= -2.40886 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39076 0.00000 0.00000 1.39076 0.00000 0.00000 0.00000 1.39076 0.00000 0.00000 1.39076 0.00000 0.00000 0.00000 -2.78151 0.00000 0.00000 -2.78151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83625 *10**21 V / m**2 V20 TOT/SRF= -1.59024 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91813 0.00000 0.00000 0.91813 0.00000 0.00000 0.00000 0.91813 0.00000 0.00000 0.91813 0.00000 0.00000 0.00000 -1.83625 0.00000 0.00000 -1.83625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68026 *10**21 V / m**2 V20 TOT/SRF= 1.45515 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 1.68026 0.00000 0.00000 1.68026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.626 0.000 0.000 780.626 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.035 0.000 0.000 -142.035 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435153E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638055E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638055E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171102E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171102E-01 :DEN : DENSITY INTEGRALS = -11403.537768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45158 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59168 v5,v5c,v5x 0.19303 0.78470 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836357 -3.4836357 -3.4789276 -3.4789276 -3.4731552 :EIG00006: -3.4721398 -2.0988565 -2.0987899 -2.0979378 -2.0979093 :EIG00011: -2.0978126 -2.0978126 -2.0977587 -2.0977587 -2.0965593 :EIG00016: -2.0965517 -2.0872698 -2.0826698 -1.3188152 -1.2844272 :EIG00021: -0.7669367 -0.7669367 -0.7627122 -0.7591950 -0.7591950 :EIG00026: -0.7488931 -0.4059699 -0.3169520 0.0156380 0.0182810 :EIG00031: 0.0182810 0.0391362 0.1086638 0.1086638 0.1356057 :EIG00036: 0.1762498 0.2073937 0.2073937 0.2524848 0.2775061 :EIG00041: 0.2775061 0.3559119 0.3927345 0.3950470 0.4223215 :EIG00046: 0.4223215 0.4388961 0.5192134 0.6255456 0.6255456 :EIG00051: 0.6770880 0.6781853 0.7129051 0.7232717 0.8581598 :EIG00056: 0.8863261 0.9141456 0.9264728 0.9314825 0.9534405 :EIG00061: 0.9534405 0.9553411 0.9752246 0.9752246 1.0668349 :EIG00066: 1.0668349 1.0899950 1.1743909 1.2648314 1.2648314 :EIG00071: 1.2708131 1.3248123 1.4001212 1.4472593 1.4522621 :EIG00076: 1.4522621 1.4640561 1.4640561 1.5429891 1.6150216 :EIG00081: 1.6231904 1.7366675 1.7366675 1.7552014 1.8074373 :EIG00086: 1.8136799 1.8136799 1.8223148 1.8753023 1.9959470 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200631 0.240824 2.00000000 :BAN00039: 39 0.215561 0.297528 2.00000000 :BAN00040: 40 0.234424 0.297528 2.00000000 :BAN00041: 41 0.267120 0.324483 2.00000000 :BAN00042: 42 0.298298 0.357592 2.00000000 :BAN00043: 43 0.304929 0.395045 2.00000000 :BAN00044: 44 0.304929 0.399572 2.00000000 :BAN00045: 45 0.357487 0.422500 1.93172010 :BAN00046: 46 0.358682 0.422500 1.90218025 :BAN00047: 47 0.379198 0.521340 0.08623817 :BAN00048: 48 0.379198 0.534114 0.07986148 :BAN00049: 49 0.464502 0.625546 0.00000000 :BAN00050: 50 0.464502 0.625546 0.00000000 :BAN00051: 51 0.662036 0.781348 0.00000000 :BAN00052: 52 0.678185 0.807566 0.00000000 :BAN00053: 53 0.712905 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.849908 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818057 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790186 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.807959 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496662 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616667 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160908572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378862528 Ry :2S 001: 2S -59.303438803 Ry :2PP001: 2P* -51.005624115 Ry :2P 001: 2P -50.088203579 Ry :3S 001: 3S -5.972036929 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.998 0.000 0.000 -604.998 :1S 002: 1S -860.201309960 Ry :2S 002: 2S -108.334395369 Ry :2PP002: 2P* -96.690854391 Ry :2P 002: 2P -94.003582361 Ry :3S 002: 3S -13.091722479 Ry :3PP002: 3P* -9.180693541 Ry :3P 002: 3P -8.811654097 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.766 0.000 0.000 143.766 :1S 003: 1S -1169.979375298 Ry :2S 003: 2S -157.590182501 Ry :2PP003: 2P* -143.328420011 Ry :2P 003: 2P -138.300412454 Ry :3S 003: 3S -23.588878705 Ry :3PP003: 3P* -18.410100356 Ry :3P 003: 3P -17.639332205 Ry :3DD003: 3D* -8.552505352 Ry :3D 003: 3D -8.418009497 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733428348 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946553 0.000000 14883.123336 14889.069889 :RTO002: 2 38.931416 0.000000 34991.547940 35030.479356 :RTO003: 3 135.807698 0.000000 59854.015178 59989.822876 :RTO004: 4 23.399001 0.000000 439.210889 462.609890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172483 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379233 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175423 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379448 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002644 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000177 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0003293 for atom 1 spin 1) 0.0001547 :BIG check (qbig,qrms,qtot) 0.110D-03 0.149D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15022 DISTAN 0.0001803 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003012 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 1.0015 Expected 0.0162 Next 0.0168 All 1.0050 :INFO : Bounds 0.995D-01 0.200D+00 0.596D+01 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 1.002 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.995D-01 0.168D-01 :DIRP : |BROYD|= 0.201D-04 |PRATT|= 0.267D-03 ANGLE= 85.3 DEGREES :DIRB : |BROYD|= 0.404D-04 |PRATT|= 0.128D-02 ANGLE= 86.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530800 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175434 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379449 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729597 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.628 0.000 0.000 175.628 partial forces :FOR003: 3.ATOM 1.731 0.000 0.000 1.731 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.628 partial forces :FCA003: 3.ATOM 0.000 0.000 1.731 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.628000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.731000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71266 *10**21 V / m**2 V20 TOT/SRF= 0.61718 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35633 0.00000 0.00000 -0.35633 0.00000 0.00000 0.00000 -0.35633 0.00000 0.00000 -0.35633 0.00000 0.00000 0.00000 0.71266 0.00000 0.00000 0.71266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78151 *10**21 V / m**2 V20 TOT/SRF= -2.40886 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39076 0.00000 0.00000 1.39076 0.00000 0.00000 0.00000 1.39076 0.00000 0.00000 1.39076 0.00000 0.00000 0.00000 -2.78151 0.00000 0.00000 -2.78151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83602 *10**21 V / m**2 V20 TOT/SRF= -1.59004 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91801 0.00000 0.00000 0.91801 0.00000 0.00000 0.00000 0.91801 0.00000 0.00000 0.91801 0.00000 0.00000 0.00000 -1.83602 0.00000 0.00000 -1.83602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68026 *10**21 V / m**2 V20 TOT/SRF= 1.45514 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 1.68026 0.00000 0.00000 1.68026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.633 0.000 0.000 780.633 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.014 0.000 0.000 -142.014 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021751E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021751E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435154E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435154E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638060E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171103E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171103E-01 :DEN : DENSITY INTEGRALS = -11403.537805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45157 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59168 v5,v5c,v5x 0.19303 0.78470 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836340 -3.4836340 -3.4789259 -3.4789259 -3.4731531 :EIG00006: -3.4721378 -2.0988552 -2.0987886 -2.0979365 -2.0979080 :EIG00011: -2.0978113 -2.0978113 -2.0977574 -2.0977574 -2.0965579 :EIG00016: -2.0965504 -2.0872709 -2.0826710 -1.3188177 -1.2844298 :EIG00021: -0.7669378 -0.7669378 -0.7627135 -0.7591961 -0.7591961 :EIG00026: -0.7488944 -0.4059687 -0.3169510 0.0156360 0.0182786 :EIG00031: 0.0182786 0.0391338 0.1086612 0.1086612 0.1356068 :EIG00036: 0.1762509 0.2073952 0.2073952 0.2524866 0.2775075 :EIG00041: 0.2775075 0.3559135 0.3927357 0.3950487 0.4223230 :EIG00046: 0.4223230 0.4388978 0.5192136 0.6255466 0.6255466 :EIG00051: 0.6770881 0.6781854 0.7129047 0.7232728 0.8581593 :EIG00056: 0.8863251 0.9141450 0.9264719 0.9314831 0.9534406 :EIG00061: 0.9534406 0.9553403 0.9752241 0.9752241 1.0668345 :EIG00066: 1.0668345 1.0899948 1.1743907 1.2648313 1.2648313 :EIG00071: 1.2708135 1.3248117 1.4001218 1.4472599 1.4522626 :EIG00076: 1.4522626 1.4640557 1.4640557 1.5429902 1.6150216 :EIG00081: 1.6231901 1.7366674 1.7366674 1.7552008 1.8074370 :EIG00086: 1.8136800 1.8136800 1.8223144 1.8753026 1.9959468 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200633 0.240825 2.00000000 :BAN00039: 39 0.215562 0.297530 2.00000000 :BAN00040: 40 0.234425 0.297530 2.00000000 :BAN00041: 41 0.267121 0.324485 2.00000000 :BAN00042: 42 0.298300 0.357593 2.00000000 :BAN00043: 43 0.304930 0.395047 2.00000000 :BAN00044: 44 0.304930 0.399573 2.00000000 :BAN00045: 45 0.357489 0.422501 1.93172119 :BAN00046: 46 0.358684 0.422501 1.90218230 :BAN00047: 47 0.379200 0.521341 0.08624113 :BAN00048: 48 0.379200 0.534115 0.07986431 :BAN00049: 49 0.464504 0.625547 0.00000000 :BAN00050: 50 0.464504 0.625547 0.00000000 :BAN00051: 51 0.662035 0.781348 0.00000000 :BAN00052: 52 0.678185 0.807566 0.00000000 :BAN00053: 53 0.712905 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1158 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.850075 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818058 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790207 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538087 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.807986 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496664 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616645 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160879608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378861352 Ry :2S 001: 2S -59.303437126 Ry :2PP001: 2P* -51.005622490 Ry :2P 001: 2P -50.088201949 Ry :3S 001: 3S -5.972035153 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.007 0.000 0.000 -605.007 :1S 002: 1S -860.201308601 Ry :2S 002: 2S -108.334393923 Ry :2PP002: 2P* -96.690852951 Ry :2P 002: 2P -94.003580920 Ry :3S 002: 3S -13.091721138 Ry :3PP002: 3P* -9.180692202 Ry :3P 002: 3P -8.811652760 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.751 0.000 0.000 143.751 :1S 003: 1S -1169.979376129 Ry :2S 003: 2S -157.590183443 Ry :2PP003: 2P* -143.328420928 Ry :2P 003: 2P -138.300413375 Ry :3S 003: 3S -23.588879910 Ry :3PP003: 3P* -18.410101555 Ry :3P 003: 3P -17.639333408 Ry :3DD003: 3D* -8.552506540 Ry :3D 003: 3D -8.418010685 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733432492 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946545 0.000000 14883.123344 14889.069890 :RTO002: 2 38.931399 0.000000 34991.547928 35030.479327 :RTO003: 3 135.807708 0.000000 59854.015166 59989.822875 :RTO004: 4 23.399007 0.000000 439.210892 462.609899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172493 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379243 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530800 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175434 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379449 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0003230 for atom 1 spin 1) 0.0001526 :BIG check (qbig,qrms,qtot) 0.108D-03 0.148D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15020 DISTAN 0.0001801 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003008 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.9989 Expected 0.0168 Next 0.0139 All 0.9988 :INFO : Bounds 0.996D-01 0.200D+00 0.722D+01 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 3.885 RED 0.999 PRED 0.017 NEXT 0.014 :INFO : DMIXM and Projections 0.996D-01 0.139D-01 :DIRP : |BROYD|= 0.337D-04 |PRATT|= 0.269D-03 ANGLE= 80.8 DEGREES :DIRB : |BROYD|= 0.507D-04 |PRATT|= 0.128D-02 ANGLE= 91.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379459 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.626 0.000 0.000 175.626 partial forces :FOR003: 3.ATOM 1.737 0.000 0.000 1.737 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.626 partial forces :FCA003: 3.ATOM 0.000 0.000 1.737 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.626000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.737000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71237 *10**21 V / m**2 V20 TOT/SRF= 0.61693 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35618 0.00000 0.00000 -0.35618 0.00000 0.00000 0.00000 -0.35618 0.00000 0.00000 -0.35618 0.00000 0.00000 0.00000 0.71237 0.00000 0.00000 0.71237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78141 *10**21 V / m**2 V20 TOT/SRF= -2.40877 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39070 0.00000 0.00000 1.39070 0.00000 0.00000 0.00000 1.39070 0.00000 0.00000 1.39070 0.00000 0.00000 0.00000 -2.78141 0.00000 0.00000 -2.78141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83570 *10**21 V / m**2 V20 TOT/SRF= -1.58976 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91785 0.00000 0.00000 0.91785 0.00000 0.00000 0.00000 0.91785 0.00000 0.00000 0.91785 0.00000 0.00000 0.00000 -1.83570 0.00000 0.00000 -1.83570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68025 *10**21 V / m**2 V20 TOT/SRF= 1.45514 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 1.68025 0.00000 0.00000 1.68025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.691 0.000 0.000 780.691 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.982 0.000 0.000 -141.982 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435192E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435192E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638054E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638054E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :DEN : DENSITY INTEGRALS = -11403.537844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45157 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59168 v5,v5c,v5x 0.19303 0.78470 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836343 -3.4836343 -3.4789262 -3.4789262 -3.4731537 :EIG00006: -3.4721383 -2.0988534 -2.0987868 -2.0979347 -2.0979061 :EIG00011: -2.0978094 -2.0978094 -2.0977556 -2.0977556 -2.0965561 :EIG00016: -2.0965486 -2.0872713 -2.0826713 -1.3188199 -1.2844320 :EIG00021: -0.7669380 -0.7669380 -0.7627142 -0.7591963 -0.7591963 :EIG00026: -0.7488952 -0.4059683 -0.3169506 0.0156343 0.0182765 :EIG00031: 0.0182765 0.0391319 0.1086590 0.1086590 0.1356071 :EIG00036: 0.1762510 0.2073951 0.2073951 0.2524866 0.2775076 :EIG00041: 0.2775076 0.3559130 0.3927354 0.3950487 0.4223229 :EIG00046: 0.4223229 0.4388977 0.5192135 0.6255466 0.6255466 :EIG00051: 0.6770878 0.6781852 0.7129043 0.7232727 0.8581589 :EIG00056: 0.8863248 0.9141447 0.9264717 0.9314829 0.9534405 :EIG00061: 0.9534405 0.9553395 0.9752237 0.9752237 1.0668341 :EIG00066: 1.0668341 1.0899944 1.1743903 1.2648311 1.2648311 :EIG00071: 1.2708137 1.3248113 1.4001218 1.4472600 1.4522624 :EIG00076: 1.4522624 1.4640552 1.4640552 1.5429902 1.6150213 :EIG00081: 1.6231896 1.7366670 1.7366670 1.7552001 1.8074367 :EIG00086: 1.8136799 1.8136799 1.8223140 1.8753023 1.9959464 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200633 0.240825 2.00000000 :BAN00039: 39 0.215562 0.297530 2.00000000 :BAN00040: 40 0.234425 0.297530 2.00000000 :BAN00041: 41 0.267121 0.324485 2.00000000 :BAN00042: 42 0.298300 0.357593 2.00000000 :BAN00043: 43 0.304930 0.395047 2.00000000 :BAN00044: 44 0.304930 0.399572 2.00000000 :BAN00045: 45 0.357488 0.422501 1.93172162 :BAN00046: 46 0.358684 0.422501 1.90218260 :BAN00047: 47 0.379200 0.521341 0.08624142 :BAN00048: 48 0.379200 0.534115 0.07986409 :BAN00049: 49 0.464504 0.625547 0.00000000 :BAN00050: 50 0.464504 0.625547 0.00000000 :BAN00051: 51 0.662035 0.781348 0.00000000 :BAN00052: 52 0.678185 0.807566 0.00000000 :BAN00053: 53 0.712904 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.849992 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818055 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790156 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808019 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616628 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160885923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378864094 Ry :2S 001: 2S -59.303438301 Ry :2PP001: 2P* -51.005623847 Ry :2P 001: 2P -50.088203291 Ry :3S 001: 3S -5.972035523 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.049 0.000 0.000 -605.049 :1S 002: 1S -860.201305556 Ry :2S 002: 2S -108.334391043 Ry :2PP002: 2P* -96.690850020 Ry :2P 002: 2P -94.003577996 Ry :3S 002: 3S -13.091719252 Ry :3PP002: 3P* -9.180690326 Ry :3P 002: 3P -8.811650904 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.727 0.000 0.000 143.727 :1S 003: 1S -1169.979375466 Ry :2S 003: 2S -157.590183012 Ry :2PP003: 2P* -143.328420446 Ry :2P 003: 2P -138.300412901 Ry :3S 003: 3S -23.588880000 Ry :3PP003: 3P* -18.410101638 Ry :3P 003: 3P -17.639333500 Ry :3DD003: 3D* -8.552506605 Ry :3D 003: 3D -8.418010754 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436867 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946546 0.000000 14883.123376 14889.069922 :RTO002: 2 38.931374 0.000000 34991.547863 35030.479237 :RTO003: 3 135.807702 0.000000 59854.015145 59989.822847 :RTO004: 4 23.399015 0.000000 439.210896 462.609911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535304 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172466 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379239 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966656 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379459 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002688 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000182 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0003249 for atom 1 spin 1) 0.0001543 :BIG check (qbig,qrms,qtot) 0.108D-03 0.149D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15017 DISTAN 0.0001798 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003010 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.9997 Expected 0.0139 Next 0.0136 All 1.0007 :INFO : Bounds 0.996D-01 0.200D+00 0.735D+01 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 1.000 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.996D-01 0.136D-01 :DIRP : |BROYD|= 0.211D-04 |PRATT|= 0.268D-03 ANGLE= 85.1 DEGREES :DIRB : |BROYD|= 0.272D-04 |PRATT|= 0.128D-02 ANGLE= 99.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175465 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379466 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.642 0.000 0.000 175.642 partial forces :FOR003: 3.ATOM 1.745 0.000 0.000 1.745 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.642 partial forces :FCA003: 3.ATOM 0.000 0.000 1.745 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.745000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71242 *10**21 V / m**2 V20 TOT/SRF= 0.61698 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35621 0.00000 0.00000 -0.35621 0.00000 0.00000 0.00000 -0.35621 0.00000 0.00000 -0.35621 0.00000 0.00000 0.00000 0.71242 0.00000 0.00000 0.71242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78133 *10**21 V / m**2 V20 TOT/SRF= -2.40871 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39067 0.00000 0.00000 1.39067 0.00000 0.00000 0.00000 1.39067 0.00000 0.00000 1.39067 0.00000 0.00000 0.00000 -2.78133 0.00000 0.00000 -2.78133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83571 *10**21 V / m**2 V20 TOT/SRF= -1.58977 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91786 0.00000 0.00000 0.91786 0.00000 0.00000 0.00000 0.91786 0.00000 0.00000 0.91786 0.00000 0.00000 0.00000 -1.83571 0.00000 0.00000 -1.83571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68026 *10**21 V / m**2 V20 TOT/SRF= 1.45515 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 -0.84013 0.00000 0.00000 -0.84013 0.00000 0.00000 0.00000 1.68026 0.00000 0.00000 1.68026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.703 0.000 0.000 780.703 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.963 0.000 0.000 -141.963 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021822E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435210E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435210E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638044E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638044E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :DEN : DENSITY INTEGRALS = -11403.537887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45157 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78470 -0.59168 v5,v5c,v5x 0.19302 0.78470 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836341 -3.4836341 -3.4789260 -3.4789260 -3.4731537 :EIG00006: -3.4721383 -2.0988529 -2.0987863 -2.0979342 -2.0979056 :EIG00011: -2.0978090 -2.0978090 -2.0977552 -2.0977552 -2.0965557 :EIG00016: -2.0965482 -2.0872712 -2.0826712 -1.3188205 -1.2844326 :EIG00021: -0.7669380 -0.7669380 -0.7627142 -0.7591962 -0.7591962 :EIG00026: -0.7488952 -0.4059685 -0.3169508 0.0156338 0.0182760 :EIG00031: 0.0182760 0.0391314 0.1086584 0.1086584 0.1356070 :EIG00036: 0.1762508 0.2073950 0.2073950 0.2524866 0.2775074 :EIG00041: 0.2775074 0.3559130 0.3927354 0.3950487 0.4223229 :EIG00046: 0.4223229 0.4388978 0.5192133 0.6255466 0.6255466 :EIG00051: 0.6770877 0.6781849 0.7129042 0.7232726 0.8581587 :EIG00056: 0.8863247 0.9141446 0.9264717 0.9314827 0.9534403 :EIG00061: 0.9534403 0.9553392 0.9752236 0.9752236 1.0668340 :EIG00066: 1.0668340 1.0899943 1.1743900 1.2648309 1.2648309 :EIG00071: 1.2708135 1.3248111 1.4001216 1.4472598 1.4522621 :EIG00076: 1.4522621 1.4640549 1.4640549 1.5429898 1.6150212 :EIG00081: 1.6231893 1.7366668 1.7366668 1.7551998 1.8074364 :EIG00086: 1.8136797 1.8136797 1.8223139 1.8753021 1.9959461 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200632 0.240825 2.00000000 :BAN00039: 39 0.215562 0.297530 2.00000000 :BAN00040: 40 0.234425 0.297530 2.00000000 :BAN00041: 41 0.267121 0.324485 2.00000000 :BAN00042: 42 0.298300 0.357593 2.00000000 :BAN00043: 43 0.304930 0.395047 2.00000000 :BAN00044: 44 0.304930 0.399572 2.00000000 :BAN00045: 45 0.357488 0.422501 1.93172208 :BAN00046: 46 0.358684 0.422501 1.90218329 :BAN00047: 47 0.379200 0.521341 0.08624179 :BAN00048: 48 0.379200 0.534115 0.07986451 :BAN00049: 49 0.464504 0.625547 0.00000000 :BAN00050: 50 0.464504 0.625547 0.00000000 :BAN00051: 51 0.662035 0.781348 0.00000000 :BAN00052: 52 0.678185 0.807566 0.00000000 :BAN00053: 53 0.712904 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.849963 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818056 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790178 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808015 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616624 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160886950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378864662 Ry :2S 001: 2S -59.303438372 Ry :2PP001: 2P* -51.005623979 Ry :2P 001: 2P -50.088203417 Ry :3S 001: 3S -5.972035385 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.056 0.000 0.000 -605.056 :1S 002: 1S -860.201304091 Ry :2S 002: 2S -108.334389839 Ry :2PP002: 2P* -96.690848766 Ry :2P 002: 2P -94.003576748 Ry :3S 002: 3S -13.091718757 Ry :3PP002: 3P* -9.180689838 Ry :3P 002: 3P -8.811650429 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.711 0.000 0.000 143.711 :1S 003: 1S -1169.979375069 Ry :2S 003: 2S -157.590182645 Ry :2PP003: 2P* -143.328420074 Ry :2P 003: 2P -138.300412530 Ry :3S 003: 3S -23.588879689 Ry :3PP003: 3P* -18.410101327 Ry :3P 003: 3P -17.639333190 Ry :3DD003: 3D* -8.552506296 Ry :3D 003: 3D -8.418010446 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733437757 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946546 0.000000 14883.123394 14889.069940 :RTO002: 2 38.931369 0.000000 34991.547825 35030.479194 :RTO003: 3 135.807694 0.000000 59854.015144 59989.822838 :RTO004: 4 23.399016 0.000000 439.210897 462.609913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535288 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172468 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379237 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175465 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379466 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002690 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000055 :DIS : CHARGE DISTANCE ( 0.0003230 for atom 1 spin 1) 0.0001541 :BIG check (qbig,qrms,qtot) 0.108D-03 0.149D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15014 DISTAN 0.0001797 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003011 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.9997 Expected 0.0136 Next 0.0099 All 1.0001 :INFO : Bounds 0.996D-01 0.200D+00 0.101D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 3.996 RED 1.000 PRED 0.014 NEXT 0.010 :INFO : DMIXM and Projections 0.996D-01 0.986D-02 :DIRP : |BROYD|= 0.289D-04 |PRATT|= 0.276D-03 ANGLE= 90.3 DEGREES :DIRB : |BROYD|= 0.630D-04 |PRATT|= 0.129D-02 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379463 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.647 0.000 0.000 175.647 partial forces :FOR003: 3.ATOM 1.748 0.000 0.000 1.748 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.647 partial forces :FCA003: 3.ATOM 0.000 0.000 1.748 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.748000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.71218 *10**21 V / m**2 V20 TOT/SRF= 0.61677 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35609 0.00000 0.00000 -0.35609 0.00000 0.00000 0.00000 -0.35609 0.00000 0.00000 -0.35609 0.00000 0.00000 0.00000 0.71218 0.00000 0.00000 0.71218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78093 *10**21 V / m**2 V20 TOT/SRF= -2.40836 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39047 0.00000 0.00000 1.39047 0.00000 0.00000 0.00000 1.39047 0.00000 0.00000 1.39047 0.00000 0.00000 0.00000 -2.78093 0.00000 0.00000 -2.78093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83542 *10**21 V / m**2 V20 TOT/SRF= -1.58952 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91771 0.00000 0.00000 0.91771 0.00000 0.00000 0.00000 0.91771 0.00000 0.00000 0.91771 0.00000 0.00000 0.00000 -1.83542 0.00000 0.00000 -1.83542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68024 *10**21 V / m**2 V20 TOT/SRF= 1.45513 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 1.68024 0.00000 0.00000 1.68024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.748 0.000 0.000 780.748 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.011 0.000 0.000 -142.011 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4021831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435242E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435242E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638059E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638059E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171106E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171106E-01 :DEN : DENSITY INTEGRALS = -11403.537768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45157 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45157 -0.76329 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59168 v5,v5c,v5x 0.19303 0.78470 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4836354 -3.4836354 -3.4789274 -3.4789274 -3.4731562 :EIG00006: -3.4721408 -2.0988542 -2.0987876 -2.0979355 -2.0979070 :EIG00011: -2.0978104 -2.0978104 -2.0977565 -2.0977565 -2.0965571 :EIG00016: -2.0965496 -2.0872706 -2.0826706 -1.3188176 -1.2844296 :EIG00021: -0.7669371 -0.7669371 -0.7627139 -0.7591954 -0.7591954 :EIG00026: -0.7488948 -0.4059693 -0.3169514 0.0156361 0.0182786 :EIG00031: 0.0182786 0.0391341 0.1086612 0.1086612 0.1356064 :EIG00036: 0.1762503 0.2073936 0.2073936 0.2524856 0.2775063 :EIG00041: 0.2775063 0.3559109 0.3927339 0.3950476 0.4223214 :EIG00046: 0.4223214 0.4388967 0.5192134 0.6255456 0.6255456 :EIG00051: 0.6770875 0.6781850 0.7129041 0.7232717 0.8581590 :EIG00056: 0.8863256 0.9141451 0.9264724 0.9314823 0.9534404 :EIG00061: 0.9534404 0.9553399 0.9752238 0.9752238 1.0668344 :EIG00066: 1.0668344 1.0899941 1.1743904 1.2648312 1.2648312 :EIG00071: 1.2708134 1.3248115 1.4001211 1.4472593 1.4522618 :EIG00076: 1.4522618 1.4640556 1.4640556 1.5429892 1.6150211 :EIG00081: 1.6231896 1.7366668 1.7366668 1.7552007 1.8074367 :EIG00086: 1.8136798 1.8136798 1.8223141 1.8753015 1.9959466 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200632 0.240824 2.00000000 :BAN00039: 39 0.215561 0.297529 2.00000000 :BAN00040: 40 0.234424 0.297529 2.00000000 :BAN00041: 41 0.267120 0.324483 2.00000000 :BAN00042: 42 0.298298 0.357591 2.00000000 :BAN00043: 43 0.304929 0.395046 2.00000000 :BAN00044: 44 0.304929 0.399571 2.00000000 :BAN00045: 45 0.357487 0.422499 1.93172035 :BAN00046: 46 0.358682 0.422499 1.90218021 :BAN00047: 47 0.379198 0.521340 0.08623861 :BAN00048: 48 0.379198 0.534114 0.07986083 :BAN00049: 49 0.464503 0.625546 0.00000000 :BAN00050: 50 0.464503 0.625546 0.00000000 :BAN00051: 51 0.662035 0.781347 0.00000000 :BAN00052: 52 0.678185 0.807566 0.00000000 :BAN00053: 53 0.712904 0.835210 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50300 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1901 0.0269 2.1228 4.3116 0.0000 1.3029 1.2680 1.1737 2.4455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1159 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.849574 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0156 0.0104 0.5468 1.0644 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0060 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5994 0.2169 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.790122 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1146 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.808040 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496664 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616647 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160911703 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378867805 Ry :2S 001: 2S -59.303440461 Ry :2PP001: 2P* -51.005626185 Ry :2P 001: 2P -50.088205612 Ry :3S 001: 3S -5.972037123 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.087 0.000 0.000 -605.087 :1S 002: 1S -860.201307119 Ry :2S 002: 2S -108.334392331 Ry :2PP002: 2P* -96.690851347 Ry :2P 002: 2P -94.003579317 Ry :3S 002: 3S -13.091720195 Ry :3PP002: 3P* -9.180691263 Ry :3P 002: 3P -8.811651833 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.752 0.000 0.000 143.752 :1S 003: 1S -1169.979374689 Ry :2S 003: 2S -157.590182277 Ry :2PP003: 2P* -143.328419696 Ry :2P 003: 2P -138.300412154 Ry :3S 003: 3S -23.588879417 Ry :3PP003: 3P* -18.410101050 Ry :3P 003: 3P -17.639332913 Ry :3DD003: 3D* -8.552506006 Ry :3D 003: 3D -8.418010155 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733434004 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946553 0.000000 14883.123381 14889.069934 :RTO002: 2 38.931378 0.000000 34991.547851 35030.479229 :RTO003: 3 135.807698 0.000000 59854.015142 59989.822840 :RTO004: 4 23.399009 0.000000 439.210897 462.609907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0535384 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379233 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966638 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379463 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000059 :DIS : CHARGE DISTANCE ( 0.0003303 for atom 1 spin 1) 0.0001569 :BIG check (qbig,qrms,qtot) 0.110D-03 0.151D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15016 DISTAN 0.0001798 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0003005 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 0.9992 Expected 0.0099 Next 0.6238 All 0.9981 :INFO : Bounds 0.997D-01 0.200D+00 0.160D+00 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 4.244 RED 0.999 PRED 0.010 NEXT 0.624 :INFO : DMIXM and Projections 0.997D-01 0.624D+00 :DIRP : |BROYD|= 0.403D-02 |PRATT|= 0.294D-03 ANGLE= 99.9 DEGREES :DIRB : |BROYD|= 0.968D-02 |PRATT|= 0.129D-02 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892909 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175340 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379824 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729597 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.661 0.000 0.000 175.661 partial forces :FOR003: 3.ATOM 1.741 0.000 0.000 1.741 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.661 partial forces :FCA003: 3.ATOM 0.000 0.000 1.741 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.661000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.741000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.66052 *10**21 V / m**2 V20 TOT/SRF= 0.57202 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33026 0.00000 0.00000 -0.33026 0.00000 0.00000 0.00000 -0.33026 0.00000 0.00000 -0.33026 0.00000 0.00000 0.00000 0.66052 0.00000 0.00000 0.66052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19925E+00 :EFG002: EFG = -2.71341 *10**21 V / m**2 V20 TOT/SRF= -2.34989 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35671 0.00000 0.00000 1.35671 0.00000 0.00000 0.00000 1.35671 0.00000 0.00000 1.35671 0.00000 0.00000 0.00000 -2.71341 0.00000 0.00000 -2.71341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.80990 *10**21 V / m**2 V20 TOT/SRF= -1.56742 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90495 0.00000 0.00000 0.90495 0.00000 0.00000 0.00000 0.90495 0.00000 0.00000 0.90495 0.00000 0.00000 0.00000 -1.80990 0.00000 0.00000 -1.80990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54436E+00 :EFG004: EFG = 1.67685 *10**21 V / m**2 V20 TOT/SRF= 1.45220 0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83843 0.00000 0.00000 -0.83843 0.00000 0.00000 0.00000 -0.83843 0.00000 0.00000 -0.83843 0.00000 0.00000 0.00000 1.67685 0.00000 0.00000 1.67685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.896 0.000 0.000 780.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.136 0.000 0.000 -143.136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4000999E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4000999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435938E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435938E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640328E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640328E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171266E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171266E-01 :DEN : DENSITY INTEGRALS = -11403.537944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45152 0.32809 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21492 -0.45152 -0.76339 v5,v5c,v5x -0.36600 0.32809 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19307 0.78472 -0.59165 v5,v5c,v5x 0.19307 0.78472 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835705 -3.4835705 -3.4788623 -3.4788623 -3.4731860 :EIG00006: -3.4721707 -2.0988937 -2.0988271 -2.0979739 -2.0979454 :EIG00011: -2.0978654 -2.0978654 -2.0978115 -2.0978115 -2.0966166 :EIG00016: -2.0966091 -2.0872398 -2.0826401 -1.3187555 -1.2843653 :EIG00021: -0.7669070 -0.7669070 -0.7626836 -0.7591653 -0.7591653 :EIG00026: -0.7488638 -0.4059841 -0.3169721 0.0156880 0.0183355 :EIG00031: 0.0183355 0.0391944 0.1087224 0.1087224 0.1355922 :EIG00036: 0.1762718 0.2074017 0.2074017 0.2525507 0.2775096 :EIG00041: 0.2775096 0.3558944 0.3927200 0.3951073 0.4223325 :EIG00046: 0.4223325 0.4389744 0.5192225 0.6255457 0.6255457 :EIG00051: 0.6770991 0.6781925 0.7129096 0.7232944 0.8581799 :EIG00056: 0.8863461 0.9141491 0.9264910 0.9314975 0.9534579 :EIG00061: 0.9534579 0.9553479 0.9752432 0.9752432 1.0668549 :EIG00066: 1.0668549 1.0900057 1.1744063 1.2648408 1.2648408 :EIG00071: 1.2707913 1.3248119 1.4001390 1.4472640 1.4522852 :EIG00076: 1.4522852 1.4640712 1.4640712 1.5429945 1.6150260 :EIG00081: 1.6231897 1.7366795 1.7366795 1.7552329 1.8074571 :EIG00086: 1.8136822 1.8136822 1.8223356 1.8753063 1.9959433 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200643 0.240828 2.00000000 :BAN00039: 39 0.215570 0.297534 2.00000000 :BAN00040: 40 0.234424 0.297534 2.00000000 :BAN00041: 41 0.267129 0.324530 2.00000000 :BAN00042: 42 0.298323 0.357575 2.00000000 :BAN00043: 43 0.304926 0.395105 2.00000000 :BAN00044: 44 0.304926 0.399558 2.00000000 :BAN00045: 45 0.357490 0.422511 1.93172532 :BAN00046: 46 0.358689 0.422511 1.90217313 :BAN00047: 47 0.379213 0.521343 0.08624810 :BAN00048: 48 0.379213 0.534124 0.07985345 :BAN00049: 49 0.464539 0.625546 0.00000000 :BAN00050: 50 0.464539 0.625546 0.00000000 :BAN00051: 51 0.662047 0.781365 0.00000000 :BAN00052: 52 0.678192 0.807579 0.00000000 :BAN00053: 53 0.712910 0.835230 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1898 0.0269 2.1228 4.3116 0.0000 1.3031 1.2677 1.1734 2.4456 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2146 6.1156 0.3392 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.822721 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5469 1.0645 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5229 9.9589 -2.0978 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5995 0.2169 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.795349 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538084 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808057 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496620 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616822 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159826557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6091887709 = 26.2342875011 sum_i Sigma_oo(i)*n(i)/2= 82.2978058557 *n/2= 82.3167085762 :EORB -0.69199270857 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378939403 Ry :2S 001: 2S -59.303444882 Ry :2PP001: 2P* -51.005638579 Ry :2P 001: 2P -50.088217315 Ry :3S 001: 3S -5.972002352 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.104 0.000 0.000 -605.104 :1S 002: 1S -860.201339584 Ry :2S 002: 2S -108.334425363 Ry :2PP002: 2P* -96.690883474 Ry :2P 002: 2P -94.003611561 Ry :3S 002: 3S -13.091772332 Ry :3PP002: 3P* -9.180742831 Ry :3P 002: 3P -8.811703399 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.034 0.000 0.000 145.034 :1S 003: 1S -1169.979382294 Ry :2S 003: 2S -157.590180146 Ry :2PP003: 2P* -143.328419000 Ry :2P 003: 2P -138.300411207 Ry :3S 003: 3S -23.588865305 Ry :3PP003: 3P* -18.410087031 Ry :3P 003: 3P -17.639318553 Ry :3DD003: 3D* -8.552491815 Ry :3D 003: 3D -8.417995845 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733332366 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946452 0.000000 14883.122041 14889.068493 :RTO002: 2 38.932505 0.000000 34991.550421 35030.482926 :RTO003: 3 135.807745 0.000000 59854.015054 59989.822799 :RTO004: 4 23.398801 0.000000 439.210833 462.609634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379213 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892909 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175340 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379824 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967259 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000772 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000950 :DIS : CHARGE DISTANCE ( 0.0002578 for atom 1 spin 1) 0.0001636 :BIG check (qbig,qrms,qtot) 0.859D-04 0.128D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15097 DISTAN 0.0003065 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001255 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 1.2411 Expected 0.6238 Next 0.9734 All 0.5316 :INFO : Bounds 0.188D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.677 RED 1.241 PRED 0.624 NEXT 0.973 :INFO : DMIXM and Projections 0.103D+00 0.973D+00 :DIRP : |BROYD|= 0.320D-03 |PRATT|= 0.448D-03 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.702D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892785 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175265 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379801 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.729564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.792 0.000 0.000 175.792 partial forces :FOR003: 3.ATOM 1.898 0.000 0.000 1.898 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.792 partial forces :FCA003: 3.ATOM 0.000 0.000 1.898 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.792000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.898000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.66625 *10**21 V / m**2 V20 TOT/SRF= 0.57699 -0.03333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33312 0.00000 0.00000 -0.33312 0.00000 0.00000 0.00000 -0.33312 0.00000 0.00000 -0.33312 0.00000 0.00000 0.00000 0.66625 0.00000 0.00000 0.66625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19926E+00 :EFG002: EFG = -2.71978 *10**21 V / m**2 V20 TOT/SRF= -2.35540 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35989 0.00000 0.00000 1.35989 0.00000 0.00000 0.00000 1.35989 0.00000 0.00000 1.35989 0.00000 0.00000 0.00000 -2.71978 0.00000 0.00000 -2.71978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.80946 *10**21 V / m**2 V20 TOT/SRF= -1.56704 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90473 0.00000 0.00000 0.90473 0.00000 0.00000 0.00000 0.90473 0.00000 0.00000 0.90473 0.00000 0.00000 0.00000 -1.80946 0.00000 0.00000 -1.80946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.67695 *10**21 V / m**2 V20 TOT/SRF= 1.45228 0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83847 0.00000 0.00000 -0.83847 0.00000 0.00000 0.00000 -0.83847 0.00000 0.00000 -0.83847 0.00000 0.00000 0.00000 1.67695 0.00000 0.00000 1.67695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.948 0.000 0.000 780.948 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.998 0.000 0.000 -142.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435392E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640282E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640282E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171270E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171270E-01 :DEN : DENSITY INTEGRALS = -11403.537600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45149 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45149 -0.76338 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19307 0.78472 -0.59165 v5,v5c,v5x 0.19307 0.78472 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835403 -3.4835403 -3.4788320 -3.4788320 -3.4731779 :EIG00006: -3.4721626 -2.0988940 -2.0988274 -2.0979742 -2.0979456 :EIG00011: -2.0978639 -2.0978639 -2.0978101 -2.0978101 -2.0966148 :EIG00016: -2.0966072 -2.0872522 -2.0826524 -1.3187797 -1.2843902 :EIG00021: -0.7669189 -0.7669189 -0.7626958 -0.7591772 -0.7591772 :EIG00026: -0.7488762 -0.4059742 -0.3169659 0.0156689 0.0183125 :EIG00031: 0.0183125 0.0391716 0.1086982 0.1086982 0.1356015 :EIG00036: 0.1762887 0.2074153 0.2074153 0.2525829 0.2775225 :EIG00041: 0.2775225 0.3559046 0.3927275 0.3951386 0.4223487 :EIG00046: 0.4223487 0.4390083 0.5192253 0.6255534 0.6255534 :EIG00051: 0.6770960 0.6781923 0.7129038 0.7233084 0.8581738 :EIG00056: 0.8863355 0.9141425 0.9264815 0.9315023 0.9534604 :EIG00061: 0.9534604 0.9553401 0.9752381 0.9752381 1.0668505 :EIG00066: 1.0668505 1.0900024 1.1744044 1.2648397 1.2648397 :EIG00071: 1.2707952 1.3248062 1.4001481 1.4472697 1.4522914 :EIG00076: 1.4522914 1.4640664 1.4640664 1.5430025 1.6150258 :EIG00081: 1.6231871 1.7366789 1.7366789 1.7552287 1.8074535 :EIG00086: 1.8136830 1.8136830 1.8223300 1.8753076 1.9959410 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200657 0.240838 2.00000000 :BAN00039: 39 0.215584 0.297549 2.00000000 :BAN00040: 40 0.234438 0.297549 2.00000000 :BAN00041: 41 0.267143 0.324556 2.00000000 :BAN00042: 42 0.298344 0.357586 2.00000000 :BAN00043: 43 0.304936 0.395137 2.00000000 :BAN00044: 44 0.304936 0.399565 2.00000000 :BAN00045: 45 0.357505 0.422527 1.93171526 :BAN00046: 46 0.358704 0.422527 1.90216194 :BAN00047: 47 0.379231 0.521352 0.08625340 :BAN00048: 48 0.379231 0.534132 0.07985460 :BAN00049: 49 0.464563 0.625553 0.00000000 :BAN00050: 50 0.464563 0.625553 0.00000000 :BAN00051: 51 0.662040 0.781367 0.00000000 :BAN00052: 52 0.678192 0.807579 0.00000000 :BAN00053: 53 0.712904 0.835232 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1895 0.0269 2.1229 4.3116 0.0000 1.3032 1.2658 1.1738 2.4468 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2147 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.739068 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818606 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.611710.0155 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5229 9.9589 -2.0978 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5999 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.764702 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805541 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616480 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157487382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378928007 Ry :2S 001: 2S -59.303429122 Ry :2PP001: 2P* -51.005623439 Ry :2P 001: 2P -50.088202118 Ry :3S 001: 3S -5.971979661 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.196 0.000 0.000 -605.196 :1S 002: 1S -860.201345312 Ry :2S 002: 2S -108.334428511 Ry :2PP002: 2P* -96.690887024 Ry :2P 002: 2P -94.003615056 Ry :3S 002: 3S -13.091771843 Ry :3PP002: 3P* -9.180742309 Ry :3P 002: 3P -8.811702817 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.933 0.000 0.000 144.933 :1S 003: 1S -1169.979390866 Ry :2S 003: 2S -157.590189806 Ry :2PP003: 2P* -143.328428433 Ry :2P 003: 2P -138.300420678 Ry :3S 003: 3S -23.588877345 Ry :3PP003: 3P* -18.410099031 Ry :3P 003: 3P -17.639330597 Ry :3DD003: 3D* -8.552503725 Ry :3D 003: 3D -8.418007770 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733371225 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946437 0.000000 14883.122241 14889.068678 :RTO002: 2 38.935397 0.000000 34991.550336 35030.485734 :RTO003: 3 135.808385 0.000000 59854.014995 59989.823381 :RTO004: 4 23.398878 0.000000 439.210857 462.609735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379376 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966412 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892785 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175265 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379801 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967200 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002502 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000684 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000713 :DIS : CHARGE DISTANCE ( 0.0004249 for atom 1 spin 1) 0.0002037 :BIG check (qbig,qrms,qtot) 0.142D-03 0.178D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15090 DISTAN 0.0002589 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002119 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.3345 Expected 0.9734 Next 0.6612 All 1.4217 :INFO : Bounds 0.723D-01 0.200D+00 0.151D+00 0.723D-01 :DIRM : MEMORY 8/8 RESCALE 3.532 RED 1.334 PRED 0.973 NEXT 0.661 :INFO : DMIXM and Projections 0.723D-01 0.661D+00 :DIRP : |BROYD|= 0.398D-03 |PRATT|= 0.255D-03 ANGLE= 137.7 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.691D-03 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175310 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379865 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.752 0.000 0.000 175.752 partial forces :FOR003: 3.ATOM 1.935 0.000 0.000 1.935 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.752 partial forces :FCA003: 3.ATOM 0.000 0.000 1.935 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.752000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.935000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.65788 *10**21 V / m**2 V20 TOT/SRF= 0.56974 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32894 0.00000 0.00000 -0.32894 0.00000 0.00000 0.00000 -0.32894 0.00000 0.00000 -0.32894 0.00000 0.00000 0.00000 0.65788 0.00000 0.00000 0.65788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19925E+00 :EFG002: EFG = -2.71108 *10**21 V / m**2 V20 TOT/SRF= -2.34786 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35554 0.00000 0.00000 1.35554 0.00000 0.00000 0.00000 1.35554 0.00000 0.00000 1.35554 0.00000 0.00000 0.00000 -2.71108 0.00000 0.00000 -2.71108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.80737 *10**21 V / m**2 V20 TOT/SRF= -1.56523 -0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90368 0.00000 0.00000 0.90368 0.00000 0.00000 0.00000 0.90368 0.00000 0.00000 0.90368 0.00000 0.00000 0.00000 -1.80737 0.00000 0.00000 -1.80737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.67655 *10**21 V / m**2 V20 TOT/SRF= 1.45194 0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83828 0.00000 0.00000 -0.83828 0.00000 0.00000 0.00000 -0.83828 0.00000 0.00000 -0.83828 0.00000 0.00000 0.00000 1.67655 0.00000 0.00000 1.67655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.912 0.000 0.000 780.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.096 0.000 0.000 -143.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3999549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3999549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435374E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435374E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640515E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640515E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171286E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171286E-01 :DEN : DENSITY INTEGRALS = -11403.538087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45150 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45150 -0.76339 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19307 0.78472 -0.59164 v5,v5c,v5x 0.19307 0.78472 -0.59164 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835419 -3.4835419 -3.4788336 -3.4788336 -3.4731771 :EIG00006: -3.4721618 -2.0988945 -2.0988279 -2.0979746 -2.0979461 :EIG00011: -2.0978668 -2.0978668 -2.0978130 -2.0978130 -2.0966183 :EIG00016: -2.0966107 -2.0872453 -2.0826454 -1.3187705 -1.2843808 :EIG00021: -0.7669127 -0.7669127 -0.7626884 -0.7591710 -0.7591710 :EIG00026: -0.7488688 -0.4059794 -0.3169698 0.0156761 0.0183212 :EIG00031: 0.0183212 0.0391804 0.1087073 0.1087073 0.1355967 :EIG00036: 0.1762839 0.2074140 0.2074140 0.2525789 0.2775199 :EIG00041: 0.2775199 0.3559039 0.3927269 0.3951343 0.4223470 :EIG00046: 0.4223470 0.4390060 0.5192246 0.6255531 0.6255531 :EIG00051: 0.6770986 0.6781923 0.7129066 0.7233058 0.8581775 :EIG00056: 0.8863399 0.9141444 0.9264857 0.9315023 0.9534603 :EIG00061: 0.9534603 0.9553418 0.9752414 0.9752414 1.0668534 :EIG00066: 1.0668534 1.0900051 1.1744049 1.2648398 1.2648398 :EIG00071: 1.2707910 1.3248070 1.4001473 1.4472687 1.4522913 :EIG00076: 1.4522913 1.4640682 1.4640682 1.5429994 1.6150260 :EIG00081: 1.6231863 1.7366797 1.7366797 1.7552315 1.8074559 :EIG00086: 1.8136820 1.8136820 1.8223340 1.8753085 1.9959399 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200653 0.240836 2.00000000 :BAN00039: 39 0.215582 0.297544 2.00000000 :BAN00040: 40 0.234433 0.297544 2.00000000 :BAN00041: 41 0.267141 0.324554 2.00000000 :BAN00042: 42 0.298341 0.357585 2.00000000 :BAN00043: 43 0.304934 0.395132 2.00000000 :BAN00044: 44 0.304934 0.399564 2.00000000 :BAN00045: 45 0.357504 0.422525 1.93172185 :BAN00046: 46 0.358703 0.422525 1.90217050 :BAN00047: 47 0.379230 0.521350 0.08625823 :BAN00048: 48 0.379230 0.534130 0.07986429 :BAN00049: 49 0.464561 0.625553 0.00000000 :BAN00050: 50 0.464561 0.625553 0.00000000 :BAN00051: 51 0.662044 0.781368 0.00000000 :BAN00052: 52 0.678192 0.807580 0.00000000 :BAN00053: 53 0.712907 0.835233 0.00000000 Energy to separate low and high energystates: -0.04888 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1895 0.0269 2.1229 4.3116 0.0000 1.3032 1.2658 1.1738 2.4467 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2147 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.739916 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.611710.0155 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5229 9.9589 -2.0978 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5999 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.765298 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1148 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805324 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616513 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157372766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378932486 Ry :2S 001: 2S -59.303429892 Ry :2PP001: 2P* -51.005624625 Ry :2P 001: 2P -50.088203269 Ry :3S 001: 3S -5.971980103 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.129 0.000 0.000 -605.129 :1S 002: 1S -860.201338193 Ry :2S 002: 2S -108.334423993 Ry :2PP002: 2P* -96.690881997 Ry :2P 002: 2P -94.003610098 Ry :3S 002: 3S -13.091773767 Ry :3PP002: 3P* -9.180744219 Ry :3P 002: 3P -8.811704808 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.048 0.000 0.000 145.048 :1S 003: 1S -1169.979389248 Ry :2S 003: 2S -157.590186522 Ry :2PP003: 2P* -143.328425443 Ry :2P 003: 2P -138.300417638 Ry :3S 003: 3S -23.588871445 Ry :3PP003: 3P* -18.410093170 Ry :3P 003: 3P -17.639324682 Ry :3DD003: 3D* -8.552497915 Ry :3D 003: 3D -8.418001942 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733354567 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946470 0.000000 14883.122046 14889.068517 :RTO002: 2 38.935499 0.000000 34991.550565 35030.486064 :RTO003: 3 135.808329 0.000000 59854.015029 59989.823358 :RTO004: 4 23.398851 0.000000 439.210840 462.609691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379340 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175310 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379865 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000761 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000827 :DIS : CHARGE DISTANCE ( 0.0004096 for atom 1 spin 1) 0.0002079 :BIG check (qbig,qrms,qtot) 0.137D-03 0.177D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15093 DISTAN 0.0002791 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0001957 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 1.0037 Expected 0.6612 Next 0.6733 All 0.9443 :INFO : Bounds 0.765D-01 0.200D+00 0.149D+00 0.765D-01 :DIRM : MEMORY 8/8 RESCALE 3.360 RED 1.004 PRED 0.661 NEXT 0.673 :INFO : DMIXM and Projections 0.765D-01 0.673D+00 :DIRP : |BROYD|= 0.603D-03 |PRATT|= 0.277D-03 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.686D-03 ANGLE= 117.2 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379715 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.783 0.000 0.000 175.783 partial forces :FOR003: 3.ATOM 1.952 0.000 0.000 1.952 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.783 partial forces :FCA003: 3.ATOM 0.000 0.000 1.952 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.952000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40777E+00 :EFG001: EFG = 0.67524 *10**21 V / m**2 V20 TOT/SRF= 0.58477 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33762 0.00000 0.00000 -0.33762 0.00000 0.00000 0.00000 -0.33762 0.00000 0.00000 -0.33762 0.00000 0.00000 0.00000 0.67524 0.00000 0.00000 0.67524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.72242 *10**21 V / m**2 V20 TOT/SRF= -2.35768 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36121 0.00000 0.00000 1.36121 0.00000 0.00000 0.00000 1.36121 0.00000 0.00000 1.36121 0.00000 0.00000 0.00000 -2.72242 0.00000 0.00000 -2.72242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.80626 *10**21 V / m**2 V20 TOT/SRF= -1.56426 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90313 0.00000 0.00000 0.90313 0.00000 0.00000 0.00000 0.90313 0.00000 0.00000 0.90313 0.00000 0.00000 0.00000 -1.80626 0.00000 0.00000 -1.80626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.67695 *10**21 V / m**2 V20 TOT/SRF= 1.45228 0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83847 0.00000 0.00000 -0.83847 0.00000 0.00000 0.00000 -0.83847 0.00000 0.00000 -0.83847 0.00000 0.00000 0.00000 1.67695 0.00000 0.00000 1.67695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.286 0.000 0.000 781.286 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.218 0.000 0.000 -143.218 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4004323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435970E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435970E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640415E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640415E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171277E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171277E-01 :DEN : DENSITY INTEGRALS = -11403.535441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45145 -0.76339 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19308 0.78474 -0.59165 v5,v5c,v5x 0.19308 0.78474 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835227 -3.4835227 -3.4788145 -3.4788145 -3.4732111 :EIG00006: -3.4721958 -2.0989129 -2.0988463 -2.0979928 -2.0979643 :EIG00011: -2.0978809 -2.0978809 -2.0978271 -2.0978271 -2.0966313 :EIG00016: -2.0966238 -2.0872586 -2.0826589 -1.3187752 -1.2843852 :EIG00021: -0.7669227 -0.7669227 -0.7627047 -0.7591811 -0.7591811 :EIG00026: -0.7488847 -0.4059666 -0.3169641 0.0156744 0.0183162 :EIG00031: 0.0183162 0.0391762 0.1087024 0.1087024 0.1356081 :EIG00036: 0.1763085 0.2074134 0.2074134 0.2526116 0.2775246 :EIG00041: 0.2775246 0.3558869 0.3927139 0.3951652 0.4223481 :EIG00046: 0.4223481 0.4390345 0.5192307 0.6255473 0.6255473 :EIG00051: 0.6770909 0.6781957 0.7128976 0.7233208 0.8581720 :EIG00056: 0.8863338 0.9141408 0.9264790 0.9315052 0.9534680 :EIG00061: 0.9534680 0.9553411 0.9752368 0.9752368 1.0668510 :EIG00066: 1.0668510 1.0899978 1.1744110 1.2648450 1.2648450 :EIG00071: 1.2707996 1.3248071 1.4001548 1.4472725 1.4522992 :EIG00076: 1.4522992 1.4640691 1.4640691 1.5430120 1.6150269 :EIG00081: 1.6231918 1.7366823 1.7366823 1.7552353 1.8074555 :EIG00086: 1.8136878 1.8136878 1.8223267 1.8753045 1.9959462 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200670 0.240843 2.00000000 :BAN00039: 39 0.215585 0.297562 2.00000000 :BAN00040: 40 0.234446 0.297562 2.00000000 :BAN00041: 41 0.267148 0.324571 2.00000000 :BAN00042: 42 0.298350 0.357568 2.00000000 :BAN00043: 43 0.304935 0.395163 2.00000000 :BAN00044: 44 0.304935 0.399552 2.00000000 :BAN00045: 45 0.357498 0.422526 1.93178603 :BAN00046: 46 0.358698 0.422526 1.90212086 :BAN00047: 47 0.379224 0.521352 0.08625918 :BAN00048: 48 0.379224 0.534140 0.07983394 :BAN00049: 49 0.464571 0.625547 0.00000000 :BAN00050: 50 0.464571 0.625547 0.00000000 :BAN00051: 51 0.662034 0.781366 0.00000000 :BAN00052: 52 0.678196 0.807581 0.00000000 :BAN00053: 53 0.712898 0.835235 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90458 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1895 0.0269 2.1229 4.3116 0.0000 1.3033 1.2656 1.1737 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2147 6.1154 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.723827 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.611710.0155 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5229 9.9589 -2.0978 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.6000 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.764300 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806337 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616543 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157709110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378962486 Ry :2S 001: 2S -59.303448180 Ry :2PP001: 2P* -51.005644458 Ry :2P 001: 2P -50.088222959 Ry :3S 001: 3S -5.971980097 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.528 0.000 0.000 -605.528 :1S 002: 1S -860.201388685 Ry :2S 002: 2S -108.334462613 Ry :2PP002: 2P* -96.690922579 Ry :2P 002: 2P -94.003650415 Ry :3S 002: 3S -13.091791087 Ry :3PP002: 3P* -9.180761364 Ry :3P 002: 3P -8.811721584 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.130 0.000 0.000 145.130 :1S 003: 1S -1169.979394114 Ry :2S 003: 2S -157.590195035 Ry :2PP003: 2P* -143.328433191 Ry :2P 003: 2P -138.300425512 Ry :3S 003: 3S -23.588887059 Ry :3PP003: 3P* -18.410108644 Ry :3P 003: 3P -17.639340257 Ry :3DD003: 3D* -8.552513071 Ry :3D 003: 3D -8.418017135 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733373159 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946314 0.000000 14883.122387 14889.068701 :RTO002: 2 38.935566 0.000000 34991.550620 35030.486186 :RTO003: 3 135.808555 0.000000 59854.014819 59989.823374 :RTO004: 4 23.398873 0.000000 439.210889 462.609762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1852747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379429 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966361 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379715 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004932 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000719 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000764 :DIS : CHARGE DISTANCE ( 0.0004932 for atom 1 spin 1) 0.0002288 :BIG check (qbig,qrms,qtot) 0.164D-03 0.203D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15125 DISTAN 0.0002664 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002328 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 1.0784 Expected 0.6733 Next 0.5720 All 1.1562 :INFO : Bounds 0.662D-01 0.200D+00 0.175D+00 0.662D-01 :DIRM : MEMORY 8/8 RESCALE 3.259 RED 1.078 PRED 0.673 NEXT 0.572 :INFO : DMIXM and Projections 0.662D-01 0.572D+00 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.222D-03 ANGLE= 96.7 DEGREES :DIRB : |BROYD|= 0.648D-03 |PRATT|= 0.683D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175211 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379774 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.758 0.000 0.000 175.758 partial forces :FOR003: 3.ATOM 1.912 0.000 0.000 1.912 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.758 partial forces :FCA003: 3.ATOM 0.000 0.000 1.912 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.758000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.912000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.66831 *10**21 V / m**2 V20 TOT/SRF= 0.57877 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33415 0.00000 0.00000 -0.33415 0.00000 0.00000 0.00000 -0.33415 0.00000 0.00000 -0.33415 0.00000 0.00000 0.00000 0.66831 0.00000 0.00000 0.66831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19926E+00 :EFG002: EFG = -2.71839 *10**21 V / m**2 V20 TOT/SRF= -2.35419 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.35919 0.00000 0.00000 1.35919 0.00000 0.00000 0.00000 1.35919 0.00000 0.00000 1.35919 0.00000 0.00000 0.00000 -2.71839 0.00000 0.00000 -2.71839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.80651 *10**21 V / m**2 V20 TOT/SRF= -1.56448 -0.02225 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90325 0.00000 0.00000 0.90325 0.00000 0.00000 0.00000 0.90325 0.00000 0.00000 0.90325 0.00000 0.00000 0.00000 -1.80651 0.00000 0.00000 -1.80651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.67681 *10**21 V / m**2 V20 TOT/SRF= 1.45216 0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83841 0.00000 0.00000 -0.83841 0.00000 0.00000 0.00000 -0.83841 0.00000 0.00000 -0.83841 0.00000 0.00000 0.00000 1.67681 0.00000 0.00000 1.67681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.126 0.000 0.000 781.126 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.158 0.000 0.000 -143.158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4002560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640426E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4640426E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171282E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171282E-01 :DEN : DENSITY INTEGRALS = -11403.536645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21486 -0.45147 -0.76339 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19308 0.78473 -0.59165 v5,v5c,v5x 0.19308 0.78473 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835262 -3.4835262 -3.4788180 -3.4788180 -3.4731926 :EIG00006: -3.4721773 -2.0989019 -2.0988352 -2.0979818 -2.0979533 :EIG00011: -2.0978713 -2.0978713 -2.0978175 -2.0978175 -2.0966221 :EIG00016: -2.0966146 -2.0872561 -2.0826563 -1.3187780 -1.2843882 :EIG00021: -0.7669213 -0.7669213 -0.7627014 -0.7591796 -0.7591796 :EIG00026: -0.7488815 -0.4059692 -0.3169639 0.0156715 0.0183138 :EIG00031: 0.0183138 0.0391736 0.1086998 0.1086998 0.1356058 :EIG00036: 0.1763007 0.2074165 0.2074165 0.2526021 0.2775254 :EIG00041: 0.2775254 0.3558968 0.3927217 0.3951565 0.4223508 :EIG00046: 0.4223508 0.4390271 0.5192288 0.6255521 0.6255521 :EIG00051: 0.6770937 0.6781942 0.7129000 0.7233163 0.8581727 :EIG00056: 0.8863341 0.9141414 0.9264798 0.9315045 0.9534646 :EIG00061: 0.9534646 0.9553399 0.9752370 0.9752370 1.0668509 :EIG00066: 1.0668509 1.0899998 1.1744077 1.2648426 1.2648426 :EIG00071: 1.2707973 1.3248057 1.4001528 1.4472716 1.4522961 :EIG00076: 1.4522961 1.4640679 1.4640679 1.5430079 1.6150261 :EIG00081: 1.6231886 1.7366804 1.7366804 1.7552325 1.8074546 :EIG00086: 1.8136857 1.8136857 1.8223285 1.8753057 1.9959432 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200666 0.240842 2.00000000 :BAN00039: 39 0.215586 0.297557 2.00000000 :BAN00040: 40 0.234444 0.297557 2.00000000 :BAN00041: 41 0.267148 0.324568 2.00000000 :BAN00042: 42 0.298350 0.357578 2.00000000 :BAN00043: 43 0.304937 0.395155 2.00000000 :BAN00044: 44 0.304937 0.399559 2.00000000 :BAN00045: 45 0.357504 0.422529 1.93172441 :BAN00046: 46 0.358703 0.422529 1.90216831 :BAN00047: 47 0.379231 0.521354 0.08625882 :BAN00048: 48 0.379231 0.534138 0.07984729 :BAN00049: 49 0.464571 0.625552 0.00000000 :BAN00050: 50 0.464571 0.625552 0.00000000 :BAN00051: 51 0.662037 0.781367 0.00000000 :BAN00052: 52 0.678194 0.807580 0.00000000 :BAN00053: 53 0.712900 0.835234 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90458 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053942 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4344 6.1895 0.0269 2.1229 4.3116 0.0000 1.3032 1.2657 1.1737 2.4469 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3707 0.2147 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.730608 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1788 1.611710.0155 0.0104 0.5469 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5229 9.9589 -2.0978 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5999 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.764683 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.805954 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496639 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616494 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.157481730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378945131 Ry :2S 001: 2S -59.303434648 Ry :2PP001: 2P* -51.005630372 Ry :2P 001: 2P -50.088208924 Ry :3S 001: 3S -5.971975578 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.369 0.000 0.000 -605.369 :1S 002: 1S -860.201367062 Ry :2S 002: 2S -108.334445191 Ry :2PP002: 2P* -96.690904496 Ry :2P 002: 2P -94.003632421 Ry :3S 002: 3S -13.091780265 Ry :3PP002: 3P* -9.180750611 Ry :3P 002: 3P -8.811710950 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.089 0.000 0.000 145.089 :1S 003: 1S -1169.979394163 Ry :2S 003: 2S -157.590193910 Ry :2PP003: 2P* -143.328432311 Ry :2P 003: 2P -138.300424592 Ry :3S 003: 3S -23.588883691 Ry :3PP003: 3P* -18.410105322 Ry :3P 003: 3P -17.639336904 Ry :3DD003: 3D* -8.552509852 Ry :3D 003: 3D -8.418013904 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733373457 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946374 0.000000 14883.122273 14889.068647 :RTO002: 2 38.935453 0.000000 34991.550566 35030.486019 :RTO003: 3 135.808493 0.000000 59854.014895 59989.823388 :RTO004: 4 23.398876 0.000000 439.210875 462.609752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1853196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379420 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966391 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175211 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379774 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002599 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000723 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000747 :DIS : CHARGE DISTANCE ( 0.0004442 for atom 1 spin 1) 0.0002128 :BIG check (qbig,qrms,qtot) 0.148D-03 0.186D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15105 DISTAN 0.0002673 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0002116 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.9575 Expected 0.5720 Next 0.4943 All 0.9188 :INFO : Bounds 0.720D-01 0.200D+00 0.202D+00 0.720D-01 :DIRM : MEMORY 8/8 RESCALE 3.147 RED 0.957 PRED 0.572 NEXT 0.494 :INFO : DMIXM and Projections 0.720D-01 0.494D+00 :DIRP : |BROYD|= 0.157D-02 |PRATT|= 0.234D-03 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.584D-02 |PRATT|= 0.680D-03 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1888034 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530990 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177984 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379918 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.757 0.000 0.000 175.757 partial forces :FOR003: 3.ATOM 1.931 0.000 0.000 1.931 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.757 partial forces :FCA003: 3.ATOM 0.000 0.000 1.931 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.757000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.931000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40769E+00 :EFG001: EFG = 0.64748 *10**21 V / m**2 V20 TOT/SRF= 0.56073 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32374 0.00000 0.00000 -0.32374 0.00000 0.00000 0.00000 -0.32374 0.00000 0.00000 -0.32374 0.00000 0.00000 0.00000 0.64748 0.00000 0.00000 0.64748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.72048 *10**21 V / m**2 V20 TOT/SRF= -2.35601 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36024 0.00000 0.00000 1.36024 0.00000 0.00000 0.00000 1.36024 0.00000 0.00000 1.36024 0.00000 0.00000 0.00000 -2.72048 0.00000 0.00000 -2.72048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.80594 *10**21 V / m**2 V20 TOT/SRF= -1.56399 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90297 0.00000 0.00000 0.90297 0.00000 0.00000 0.00000 0.90297 0.00000 0.00000 0.90297 0.00000 0.00000 0.00000 -1.80594 0.00000 0.00000 -1.80594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67712 *10**21 V / m**2 V20 TOT/SRF= 1.45242 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83856 0.00000 0.00000 -0.83856 0.00000 0.00000 0.00000 -0.83856 0.00000 0.00000 -0.83856 0.00000 0.00000 0.00000 1.67712 0.00000 0.00000 1.67712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.053 0.000 0.000 781.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.200 0.000 0.000 -143.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4001724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4001724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431782E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639620E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639620E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171304E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171304E-01 :DEN : DENSITY INTEGRALS = -11403.542806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45152 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45152 -0.76336 v5,v5c,v5x -0.36602 0.32806 -0.69407 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19303 0.78468 -0.59164 v5,v5c,v5x 0.19303 0.78468 -0.59164 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835452 -3.4835452 -3.4788367 -3.4788367 -3.4730975 :EIG00006: -3.4720821 -2.0987846 -2.0987180 -2.0978646 -2.0978361 :EIG00011: -2.0977524 -2.0977524 -2.0976986 -2.0976986 -2.0965028 :EIG00016: -2.0964953 -2.0872813 -2.0826814 -1.3188343 -1.2844463 :EIG00021: -0.7669432 -0.7669432 -0.7627332 -0.7592015 -0.7592015 :EIG00026: -0.7489140 -0.4059519 -0.3169260 0.0156265 0.0182614 :EIG00031: 0.0182614 0.0391225 0.1086434 0.1086434 0.1356202 :EIG00036: 0.1762699 0.2074345 0.2074345 0.2525587 0.2775416 :EIG00041: 0.2775416 0.3559345 0.3927601 0.3951101 0.4223647 :EIG00046: 0.4223647 0.4389925 0.5192263 0.6255892 0.6255892 :EIG00051: 0.6770929 0.6781833 0.7128895 0.7232864 0.8581543 :EIG00056: 0.8863194 0.9141456 0.9264668 0.9314893 0.9534404 :EIG00061: 0.9534404 0.9553244 0.9752112 0.9752112 1.0668373 :EIG00066: 1.0668373 1.0899872 1.1743804 1.2648347 1.2648347 :EIG00071: 1.2708078 1.3247881 1.4001425 1.4472649 1.4522654 :EIG00076: 1.4522654 1.4640581 1.4640581 1.5429814 1.6150109 :EIG00081: 1.6231591 1.7366541 1.7366541 1.7552058 1.8074352 :EIG00086: 1.8136830 1.8136830 1.8223188 1.8752893 1.9959334 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200651 0.240844 2.00000000 :BAN00039: 39 0.215600 0.297540 2.00000000 :BAN00040: 40 0.234447 0.297540 2.00000000 :BAN00041: 41 0.267157 0.324551 2.00000000 :BAN00042: 42 0.298343 0.357616 2.00000000 :BAN00043: 43 0.304968 0.395108 2.00000000 :BAN00044: 44 0.304968 0.399596 2.00000000 :BAN00045: 45 0.357535 0.422543 1.93168001 :BAN00046: 46 0.358733 0.422543 1.90214092 :BAN00047: 47 0.379261 0.521368 0.08626935 :BAN00048: 48 0.379261 0.534138 0.07990973 :BAN00049: 49 0.464573 0.625589 0.00000000 :BAN00050: 50 0.464573 0.625589 0.00000000 :BAN00051: 51 0.662027 0.781357 0.00000000 :BAN00052: 52 0.678183 0.807567 0.00000000 :BAN00053: 53 0.712889 0.835220 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90458 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50320 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1895 0.0269 2.1229 4.3116 0.0000 1.3030 1.2661 1.1739 2.4464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.766632 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.762624 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804646 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496687 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616040 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.155945031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378849386 Ry :2S 001: 2S -59.303340628 Ry :2PP001: 2P* -51.005534945 Ry :2P 001: 2P -50.088113643 Ry :3S 001: 3S -5.971951463 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.175 0.000 0.000 -605.175 :1S 002: 1S -860.201260190 Ry :2S 002: 2S -108.334342904 Ry :2PP002: 2P* -96.690802455 Ry :2P 002: 2P -94.003530351 Ry :3S 002: 3S -13.091658187 Ry :3PP002: 3P* -9.180628874 Ry :3P 002: 3P -8.811589022 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.063 0.000 0.000 145.063 :1S 003: 1S -1169.979403698 Ry :2S 003: 2S -157.590206776 Ry :2PP003: 2P* -143.328444550 Ry :2P 003: 2P -138.300436939 Ry :3S 003: 3S -23.588903336 Ry :3PP003: 3P* -18.410124885 Ry :3P 003: 3P -17.639356618 Ry :3DD003: 3D* -8.552529271 Ry :3D 003: 3D -8.418033377 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733476063 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946871 0.000000 14883.122459 14889.069330 :RTO002: 2 38.933097 0.000000 34991.549490 35030.482587 :RTO003: 3 135.808556 0.000000 59854.014949 59989.823505 :RTO004: 4 23.399093 0.000000 439.210943 462.610036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530557 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175991 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379578 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1888034 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530990 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177984 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379918 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001162 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002595 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000742 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000694 :DIS : CHARGE DISTANCE ( 0.0002595 for atom 2 spin 1) 0.0001298 :BIG check (qbig,qrms,qtot) 0.865D-04 0.107D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14903 DISTAN 0.0002296 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0000793 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.284D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.6627 Expected 0.4943 Next 0.9680 All 0.4467 :INFO : Bounds 0.144D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 2.839 RED 0.663 PRED 0.494 NEXT 0.968 :INFO : DMIXM and Projections 0.103D+00 0.968D+00 :DIRP : |BROYD|= 0.479D-03 |PRATT|= 0.260D-03 ANGLE= 51.8 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.431D-03 ANGLE= 65.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1887407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178442 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379935 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967026 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.878 0.000 0.000 175.878 partial forces :FOR003: 3.ATOM 1.863 0.000 0.000 1.863 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.878 partial forces :FCA003: 3.ATOM 0.000 0.000 1.863 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.878000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.863000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.64823 *10**21 V / m**2 V20 TOT/SRF= 0.56138 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32411 0.00000 0.00000 -0.32411 0.00000 0.00000 0.00000 -0.32411 0.00000 0.00000 -0.32411 0.00000 0.00000 0.00000 0.64823 0.00000 0.00000 0.64823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.72880 *10**21 V / m**2 V20 TOT/SRF= -2.36321 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36440 0.00000 0.00000 1.36440 0.00000 0.00000 0.00000 1.36440 0.00000 0.00000 1.36440 0.00000 0.00000 0.00000 -2.72880 0.00000 0.00000 -2.72880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.80890 *10**21 V / m**2 V20 TOT/SRF= -1.56655 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.90445 0.00000 0.00000 0.90445 0.00000 0.00000 0.00000 0.90445 0.00000 0.00000 0.90445 0.00000 0.00000 0.00000 -1.80890 0.00000 0.00000 -1.80890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.67746 *10**21 V / m**2 V20 TOT/SRF= 1.45272 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83873 0.00000 0.00000 -0.83873 0.00000 0.00000 0.00000 -0.83873 0.00000 0.00000 -0.83873 0.00000 0.00000 0.00000 1.67746 0.00000 0.00000 1.67746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.194 0.000 0.000 781.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.134 0.000 0.000 -143.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3430389E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639249E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171290E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171290E-01 :DEN : DENSITY INTEGRALS = -11403.544587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45156 -0.76334 v5,v5c,v5x -0.36600 0.32807 -0.69407 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19302 0.78466 -0.59164 v5,v5c,v5x 0.19302 0.78466 -0.59164 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835624 -3.4835624 -3.4788538 -3.4788538 -3.4730807 :EIG00006: -3.4720652 -2.0987668 -2.0987001 -2.0978469 -2.0978184 :EIG00011: -2.0977329 -2.0977329 -2.0976791 -2.0976791 -2.0964828 :EIG00016: -2.0964753 -2.0872778 -2.0826779 -1.3188341 -1.2844464 :EIG00021: -0.7669398 -0.7669398 -0.7627310 -0.7591980 -0.7591980 :EIG00026: -0.7489119 -0.4059594 -0.3169262 0.0156262 0.0182621 :EIG00031: 0.0182621 0.0391229 0.1086436 0.1086436 0.1356158 :EIG00036: 0.1762520 0.2074291 0.2074291 0.2525330 0.2775347 :EIG00041: 0.2775347 0.3559370 0.3927645 0.3950841 0.4223588 :EIG00046: 0.4223588 0.4389703 0.5192236 0.6255921 0.6255921 :EIG00051: 0.6770933 0.6781790 0.7128899 0.7232701 0.8581538 :EIG00056: 0.8863238 0.9141508 0.9264708 0.9314813 0.9534325 :EIG00061: 0.9534325 0.9553257 0.9752083 0.9752083 1.0668362 :EIG00066: 1.0668362 1.0899855 1.1743741 1.2648330 1.2648330 :EIG00071: 1.2708084 1.3247895 1.4001343 1.4472579 1.4522537 :EIG00076: 1.4522537 1.4640582 1.4640582 1.5429655 1.6150072 :EIG00081: 1.6231539 1.7366485 1.7366485 1.7552028 1.8074313 :EIG00086: 1.8136809 1.8136809 1.8223185 1.8752847 1.9959334 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200637 0.240836 2.00000000 :BAN00039: 39 0.215593 0.297525 2.00000000 :BAN00040: 40 0.234439 0.297525 2.00000000 :BAN00041: 41 0.267148 0.324535 2.00000000 :BAN00042: 42 0.298330 0.357618 2.00000000 :BAN00043: 43 0.304969 0.395082 2.00000000 :BAN00044: 44 0.304969 0.399600 2.00000000 :BAN00045: 45 0.357534 0.422537 1.93166799 :BAN00046: 46 0.358732 0.422537 1.90213120 :BAN00047: 47 0.379259 0.521366 0.08626195 :BAN00048: 48 0.379259 0.534133 0.07991957 :BAN00049: 49 0.464562 0.625592 0.00000000 :BAN00050: 50 0.464562 0.625592 0.00000000 :BAN00051: 51 0.662029 0.781354 0.00000000 :BAN00052: 52 0.678179 0.807562 0.00000000 :BAN00053: 53 0.712890 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1895 0.0269 2.1229 4.3116 0.0000 1.3029 1.2662 1.1740 2.4463 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.776985 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0976 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5997 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.761823 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804114 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496691 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0555 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616042 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.155814467 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378820814 Ry :2S 001: 2S -59.303321071 Ry :2PP001: 2P* -51.005514019 Ry :2P 001: 2P -50.088092843 Ry :3S 001: 3S -5.971955762 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.188 0.000 0.000 -605.188 :1S 002: 1S -860.201235552 Ry :2S 002: 2S -108.334322104 Ry :2PP002: 2P* -96.690781250 Ry :2P 002: 2P -94.003509202 Ry :3S 002: 3S -13.091638091 Ry :3PP002: 3P* -9.180608921 Ry :3P 002: 3P -8.811569137 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.948 0.000 0.000 144.948 :1S 003: 1S -1169.979392791 Ry :2S 003: 2S -157.590197147 Ry :2PP003: 2P* -143.328434749 Ry :2P 003: 2P -138.300427169 Ry :3S 003: 3S -23.588895460 Ry :3PP003: 3P* -18.410117007 Ry :3P 003: 3P -17.639348804 Ry :3DD003: 3D* -8.552521452 Ry :3D 003: 3D -8.418025580 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733479615 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947044 0.000000 14883.122446 14889.069490 :RTO002: 2 38.932717 0.000000 34991.548960 35030.481678 :RTO003: 3 135.808457 0.000000 59854.014976 59989.823433 :RTO004: 4 23.399115 0.000000 439.210945 462.610060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856195 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175516 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379539 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1887407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178442 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379935 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967026 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000687 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000755 :DIS : CHARGE DISTANCE ( 0.0003231 for atom 2 spin 1) 0.0001359 :BIG check (qbig,qrms,qtot) 0.108D-03 0.123D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14864 DISTAN 0.0002106 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0000790 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.262D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 0.9574 Expected 0.9680 Next 0.4299 All 0.9707 :INFO : Bounds 0.106D+00 0.200D+00 0.233D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 2.625 RED 0.957 PRED 0.968 NEXT 0.430 :INFO : DMIXM and Projections 0.106D+00 0.430D+00 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.227D-03 ANGLE= 6.6 DEGREES :DIRB : |BROYD|= 0.268D-02 |PRATT|= 0.419D-03 ANGLE= 8.4 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1891517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379664 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728917 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.006 0.000 0.000 176.006 partial forces :FOR003: 3.ATOM 1.814 0.000 0.000 1.814 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.006 partial forces :FCA003: 3.ATOM 0.000 0.000 1.814 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.006000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.814000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.69508 *10**21 V / m**2 V20 TOT/SRF= 0.60196 -0.03339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34754 0.00000 0.00000 -0.34754 0.00000 0.00000 0.00000 -0.34754 0.00000 0.00000 -0.34754 0.00000 0.00000 0.00000 0.69508 0.00000 0.00000 0.69508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.77777 *10**21 V / m**2 V20 TOT/SRF= -2.40562 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38889 0.00000 0.00000 1.38889 0.00000 0.00000 0.00000 1.38889 0.00000 0.00000 1.38889 0.00000 0.00000 0.00000 -2.77777 0.00000 0.00000 -2.77777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.82478 *10**21 V / m**2 V20 TOT/SRF= -1.58030 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91239 0.00000 0.00000 0.91239 0.00000 0.00000 0.00000 0.91239 0.00000 0.00000 0.91239 0.00000 0.00000 0.00000 -1.82478 0.00000 0.00000 -1.82478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.67924 *10**21 V / m**2 V20 TOT/SRF= 1.45426 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83962 0.00000 0.00000 -0.83962 0.00000 0.00000 0.00000 -0.83962 0.00000 0.00000 -0.83962 0.00000 0.00000 0.00000 1.67924 0.00000 0.00000 1.67924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.619 0.000 0.000 781.619 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.455 0.000 0.000 -142.455 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4018740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429214E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638367E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638367E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171174E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171174E-01 :DEN : DENSITY INTEGRALS = -11403.544950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45164 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45164 -0.76325 v5,v5c,v5x -0.36600 0.32808 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78469 -0.59166 v5,v5c,v5x 0.19303 0.78469 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835550 -3.4835550 -3.4788463 -3.4788463 -3.4730952 :EIG00006: -3.4720797 -2.0988344 -2.0987678 -2.0979153 -2.0978867 :EIG00011: -2.0977915 -2.0977915 -2.0977376 -2.0977376 -2.0965385 :EIG00016: -2.0965309 -2.0872551 -2.0826553 -1.3187933 -1.2844048 :EIG00021: -0.7669194 -0.7669194 -0.7627056 -0.7591778 -0.7591778 :EIG00026: -0.7488864 -0.4059892 -0.3169579 0.0156583 0.0183019 :EIG00031: 0.0183019 0.0391597 0.1086850 0.1086850 0.1356033 :EIG00036: 0.1762502 0.2074134 0.2074134 0.2525349 0.2775127 :EIG00041: 0.2775127 0.3559305 0.3927583 0.3950908 0.4223509 :EIG00046: 0.4223509 0.4389775 0.5192236 0.6255762 0.6255762 :EIG00051: 0.6770947 0.6781774 0.7128979 0.7232683 0.8581647 :EIG00056: 0.8863434 0.9141598 0.9264878 0.9314779 0.9534352 :EIG00061: 0.9534352 0.9553438 0.9752201 0.9752201 1.0668424 :EIG00066: 1.0668424 1.0899908 1.1743833 1.2648371 1.2648371 :EIG00071: 1.2708108 1.3248121 1.4001299 1.4472475 1.4522548 :EIG00076: 1.4522548 1.4640667 1.4640667 1.5429520 1.6150144 :EIG00081: 1.6231709 1.7366589 1.7366589 1.7552199 1.8074341 :EIG00086: 1.8136808 1.8136808 1.8223201 1.8752897 1.9959481 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200627 0.240821 2.00000000 :BAN00039: 39 0.215578 0.297514 2.00000000 :BAN00040: 40 0.234430 0.297514 2.00000000 :BAN00041: 41 0.267129 0.324534 2.00000000 :BAN00042: 42 0.298326 0.357612 2.00000000 :BAN00043: 43 0.304960 0.395089 2.00000000 :BAN00044: 44 0.304960 0.399594 2.00000000 :BAN00045: 45 0.357527 0.422529 1.93168177 :BAN00046: 46 0.358725 0.422529 1.90214815 :BAN00047: 47 0.379253 0.521361 0.08625855 :BAN00048: 48 0.379253 0.534131 0.07991153 :BAN00049: 49 0.464558 0.625576 0.00000000 :BAN00050: 50 0.464558 0.625576 0.00000000 :BAN00051: 51 0.662036 0.781355 0.00000000 :BAN00052: 52 0.678177 0.807561 0.00000000 :BAN00053: 53 0.712898 0.835215 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053919 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1894 0.0269 2.1229 4.3116 0.0000 1.3030 1.2661 1.1739 2.4464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1842 0.3708 0.2147 6.1152 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.769312 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.761510 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804237 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496666 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616390 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156400377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378760509 Ry :2S 001: 2S -59.303299669 Ry :2PP001: 2P* -51.005488127 Ry :2P 001: 2P -50.088067342 Ry :3S 001: 3S -5.971955535 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.449 0.000 0.000 -605.449 :1S 002: 1S -860.201279860 Ry :2S 002: 2S -108.334370454 Ry :2PP002: 2P* -96.690828756 Ry :2P 002: 2P -94.003556820 Ry :3S 002: 3S -13.091700144 Ry :3PP002: 3P* -9.180671126 Ry :3P 002: 3P -8.811631664 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.166 0.000 0.000 144.166 :1S 003: 1S -1169.979351709 Ry :2S 003: 2S -157.590160055 Ry :2PP003: 2P* -143.328397211 Ry :2P 003: 2P -138.300389712 Ry :3S 003: 3S -23.588861523 Ry :3PP003: 3P* -18.410083093 Ry :3P 003: 3P -17.639315042 Ry :3DD003: 3D* -8.552487842 Ry :3D 003: 3D -8.417992022 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733411096 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946955 0.000000 14883.122231 14889.069186 :RTO002: 2 38.933887 0.000000 34991.547768 35030.481654 :RTO003: 3 135.808219 0.000000 59854.014967 59989.823185 :RTO004: 4 23.399021 0.000000 439.210903 462.609925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379432 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1891517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379664 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000353 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000246 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0000673 for atom 1 spin 1) 0.0000377 :BIG check (qbig,qrms,qtot) 0.224D-04 0.294D-04 0.377D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14964 DISTAN 0.0000642 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0000231 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.244D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.2986 Expected 0.4299 Next 0.4879 All 0.2956 :INFO : Bounds 0.213D+00 0.200D+00 0.205D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.443 RED 0.299 PRED 0.430 NEXT 0.488 :INFO : DMIXM and Projections 0.200D+00 0.488D+00 :DIRP : |BROYD|= 0.438D-03 |PRATT|= 0.121D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.228D-03 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892589 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379544 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.170 0.000 0.000 176.170 partial forces :FOR003: 3.ATOM 1.711 0.000 0.000 1.711 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.170 partial forces :FCA003: 3.ATOM 0.000 0.000 1.711 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.170000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.711000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.70863 *10**21 V / m**2 V20 TOT/SRF= 0.61369 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35432 0.00000 0.00000 -0.35432 0.00000 0.00000 0.00000 -0.35432 0.00000 0.00000 -0.35432 0.00000 0.00000 0.00000 0.70863 0.00000 0.00000 0.70863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79194 *10**21 V / m**2 V20 TOT/SRF= -2.41789 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39597 0.00000 0.00000 1.39597 0.00000 0.00000 0.00000 1.39597 0.00000 0.00000 1.39597 0.00000 0.00000 0.00000 -2.79194 0.00000 0.00000 -2.79194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.82915 *10**21 V / m**2 V20 TOT/SRF= -1.58409 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91457 0.00000 0.00000 0.91457 0.00000 0.00000 0.00000 0.91457 0.00000 0.00000 0.91457 0.00000 0.00000 0.00000 -1.82915 0.00000 0.00000 -1.82915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.67986 *10**21 V / m**2 V20 TOT/SRF= 1.45480 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83993 0.00000 0.00000 -0.83993 0.00000 0.00000 0.00000 -0.83993 0.00000 0.00000 -0.83993 0.00000 0.00000 0.00000 1.67986 0.00000 0.00000 1.67986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.409 0.000 0.000 781.409 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.133 0.000 0.000 -142.133 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428900E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638089E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638089E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171138E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171138E-01 :DEN : DENSITY INTEGRALS = -11403.545351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45165 -0.76323 v5,v5c,v5x -0.36601 0.32807 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835476 -3.4835476 -3.4788389 -3.4788389 -3.4730930 :EIG00006: -3.4720775 -2.0988318 -2.0987652 -2.0979128 -2.0978843 :EIG00011: -2.0977862 -2.0977862 -2.0977323 -2.0977323 -2.0965324 :EIG00016: -2.0965249 -2.0872587 -2.0826589 -1.3187965 -1.2844080 :EIG00021: -0.7669230 -0.7669230 -0.7627082 -0.7591814 -0.7591814 :EIG00026: -0.7488890 -0.4059825 -0.3169527 0.0156560 0.0182990 :EIG00031: 0.0182990 0.0391562 0.1086821 0.1086821 0.1356092 :EIG00036: 0.1762580 0.2074184 0.2074184 0.2525441 0.2775181 :EIG00041: 0.2775181 0.3559349 0.3927616 0.3950997 0.4223569 :EIG00046: 0.4223569 0.4389860 0.5192267 0.6255794 0.6255794 :EIG00051: 0.6770947 0.6781804 0.7128994 0.7232747 0.8581641 :EIG00056: 0.8863417 0.9141606 0.9264864 0.9314806 0.9534381 :EIG00061: 0.9534381 0.9553456 0.9752209 0.9752209 1.0668427 :EIG00066: 1.0668427 1.0899919 1.1743851 1.2648392 1.2648392 :EIG00071: 1.2708173 1.3248158 1.4001353 1.4472523 1.4522585 :EIG00076: 1.4522585 1.4640682 1.4640682 1.5429570 1.6150176 :EIG00081: 1.6231754 1.7366622 1.7366622 1.7552204 1.8074340 :EIG00086: 1.8136843 1.8136843 1.8223182 1.8752932 1.9959524 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200634 0.240826 2.00000000 :BAN00039: 39 0.215583 0.297522 2.00000000 :BAN00040: 40 0.234436 0.297522 2.00000000 :BAN00041: 41 0.267135 0.324542 2.00000000 :BAN00042: 42 0.298333 0.357616 2.00000000 :BAN00043: 43 0.304964 0.395098 2.00000000 :BAN00044: 44 0.304964 0.399598 2.00000000 :BAN00045: 45 0.357532 0.422535 1.93168195 :BAN00046: 46 0.358730 0.422535 1.90214796 :BAN00047: 47 0.379258 0.521365 0.08625997 :BAN00048: 48 0.379258 0.534136 0.07991012 :BAN00049: 49 0.464565 0.625579 0.00000000 :BAN00050: 50 0.464565 0.625579 0.00000000 :BAN00051: 51 0.662035 0.781357 0.00000000 :BAN00052: 52 0.678180 0.807563 0.00000000 :BAN00053: 53 0.712899 0.835217 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1894 0.0269 2.1229 4.3116 0.0000 1.3030 1.2661 1.1739 2.4464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1842 0.3708 0.2147 6.1152 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.767648 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.761296 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804371 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616377 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156174906 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378747154 Ry :2S 001: 2S -59.303293331 Ry :2PP001: 2P* -51.005481046 Ry :2P 001: 2P -50.088060324 Ry :3S 001: 3S -5.971950179 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.346 0.000 0.000 -605.346 :1S 002: 1S -860.201275007 Ry :2S 002: 2S -108.334365805 Ry :2PP002: 2P* -96.690824109 Ry :2P 002: 2P -94.003552172 Ry :3S 002: 3S -13.091695576 Ry :3PP002: 3P* -9.180666641 Ry :3P 002: 3P -8.811627229 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.846 0.000 0.000 143.846 :1S 003: 1S -1169.979354195 Ry :2S 003: 2S -157.590163288 Ry :2PP003: 2P* -143.328400385 Ry :2P 003: 2P -138.300392897 Ry :3S 003: 3S -23.588864533 Ry :3PP003: 3P* -18.410086113 Ry :3P 003: 3P -17.639318067 Ry :3DD003: 3D* -8.552490944 Ry :3D 003: 3D -8.417995125 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733411897 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946908 0.000000 14883.122321 14889.069229 :RTO002: 2 38.933852 0.000000 34991.547412 35030.481264 :RTO003: 3 135.808275 0.000000 59854.015027 59989.823303 :RTO004: 4 23.399019 0.000000 439.210902 462.609921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530146 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176746 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379477 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379544 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000094 :DIS : CHARGE DISTANCE ( 0.0000660 for atom 1 spin 1) 0.0000268 :BIG check (qbig,qrms,qtot) 0.220D-04 0.251D-04 0.268D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14994 DISTAN 0.0000304 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0000183 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.237D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.6518 Expected 0.4879 Next 0.2563 All 0.7196 :INFO : Bounds 0.278D+00 0.200D+00 0.390D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.366 RED 0.652 PRED 0.488 NEXT 0.256 :INFO : DMIXM and Projections 0.200D+00 0.256D+00 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.555D-04 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.163D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379471 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.063 0.000 0.000 176.063 partial forces :FOR003: 3.ATOM 1.713 0.000 0.000 1.713 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.063 partial forces :FCA003: 3.ATOM 0.000 0.000 1.713 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.063000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.713000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.71285 *10**21 V / m**2 V20 TOT/SRF= 0.61735 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35643 0.00000 0.00000 -0.35643 0.00000 0.00000 0.00000 -0.35643 0.00000 0.00000 -0.35643 0.00000 0.00000 0.00000 0.71285 0.00000 0.00000 0.71285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79458 *10**21 V / m**2 V20 TOT/SRF= -2.42018 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39729 0.00000 0.00000 1.39729 0.00000 0.00000 0.00000 1.39729 0.00000 0.00000 1.39729 0.00000 0.00000 0.00000 -2.79458 0.00000 0.00000 -2.79458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83058 *10**21 V / m**2 V20 TOT/SRF= -1.58533 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91529 0.00000 0.00000 0.91529 0.00000 0.00000 0.00000 0.91529 0.00000 0.00000 0.91529 0.00000 0.00000 0.00000 -1.83058 0.00000 0.00000 -1.83058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68009 *10**21 V / m**2 V20 TOT/SRF= 1.45500 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68009 0.00000 0.00000 1.68009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.046 0.000 0.000 781.046 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.012 0.000 0.000 -142.012 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638064E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638064E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :DEN : DENSITY INTEGRALS = -11403.545114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21487 -0.45165 -0.76323 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78470 -0.59167 v5,v5c,v5x 0.19304 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835525 -3.4835525 -3.4788439 -3.4788439 -3.4731044 :EIG00006: -3.4720889 -2.0988218 -2.0987552 -2.0979029 -2.0978744 :EIG00011: -2.0977761 -2.0977761 -2.0977223 -2.0977223 -2.0965224 :EIG00016: -2.0965148 -2.0872601 -2.0826602 -1.3187982 -1.2844097 :EIG00021: -0.7669244 -0.7669244 -0.7627084 -0.7591828 -0.7591828 :EIG00026: -0.7488892 -0.4059727 -0.3169443 0.0156550 0.0182973 :EIG00031: 0.0182973 0.0391544 0.1086806 0.1086806 0.1356131 :EIG00036: 0.1762626 0.2074200 0.2074200 0.2525456 0.2775229 :EIG00041: 0.2775229 0.3559306 0.3927579 0.3950988 0.4223565 :EIG00046: 0.4223565 0.4389837 0.5192295 0.6255803 0.6255803 :EIG00051: 0.6770950 0.6781856 0.7129025 0.7232790 0.8581653 :EIG00056: 0.8863412 0.9141619 0.9264864 0.9314837 0.9534426 :EIG00061: 0.9534426 0.9553477 0.9752240 0.9752240 1.0668450 :EIG00066: 1.0668450 1.0899945 1.1743878 1.2648421 1.2648421 :EIG00071: 1.2708219 1.3248190 1.4001407 1.4472601 1.4522630 :EIG00076: 1.4522630 1.4640706 1.4640706 1.5429643 1.6150211 :EIG00081: 1.6231799 1.7366666 1.7366666 1.7552207 1.8074368 :EIG00086: 1.8136885 1.8136885 1.8223190 1.8752973 1.9959560 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200640 0.240833 2.00000000 :BAN00039: 39 0.215586 0.297527 2.00000000 :BAN00040: 40 0.234439 0.297527 2.00000000 :BAN00041: 41 0.267139 0.324541 2.00000000 :BAN00042: 42 0.298333 0.357612 2.00000000 :BAN00043: 43 0.304964 0.395097 2.00000000 :BAN00044: 44 0.304964 0.399594 2.00000000 :BAN00045: 45 0.357528 0.422534 1.93168891 :BAN00046: 46 0.358727 0.422534 1.90215030 :BAN00047: 47 0.379253 0.521366 0.08625878 :BAN00048: 48 0.379253 0.534138 0.07990202 :BAN00049: 49 0.464562 0.625580 0.00000000 :BAN00050: 50 0.464562 0.625580 0.00000000 :BAN00051: 51 0.662037 0.781359 0.00000000 :BAN00052: 52 0.678186 0.807567 0.00000000 :BAN00053: 53 0.712903 0.835219 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1895 0.0269 2.1229 4.3116 0.0000 1.3030 1.2661 1.1739 2.4464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.765571 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.761214 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804469 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616374 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.156032255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378770470 Ry :2S 001: 2S -59.303314181 Ry :2PP001: 2P* -51.005502417 Ry :2P 001: 2P -50.088081644 Ry :3S 001: 3S -5.971958175 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.136 0.000 0.000 -605.136 :1S 002: 1S -860.201265215 Ry :2S 002: 2S -108.334355888 Ry :2PP002: 2P* -96.690814223 Ry :2P 002: 2P -94.003542282 Ry :3S 002: 3S -13.091685400 Ry :3PP002: 3P* -9.180656508 Ry :3P 002: 3P -8.811617111 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.745 0.000 0.000 143.745 :1S 003: 1S -1169.979362555 Ry :2S 003: 2S -157.590170537 Ry :2PP003: 2P* -143.328407878 Ry :2P 003: 2P -138.300400349 Ry :3S 003: 3S -23.588868583 Ry :3PP003: 3P* -18.410090202 Ry :3P 003: 3P -17.639322084 Ry :3DD003: 3D* -8.552495128 Ry :3D 003: 3D -8.417999285 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733410824 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946884 0.000000 14883.122461 14889.069345 :RTO002: 2 38.933738 0.000000 34991.547490 35030.481227 :RTO003: 3 135.808318 0.000000 59854.015130 59989.823447 :RTO004: 4 23.399012 0.000000 439.210898 462.609910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176486 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379475 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379471 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000108 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0000400 for atom 1 spin 1) 0.0000143 :BIG check (qbig,qrms,qtot) 0.133D-04 0.147D-04 0.143D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15031 DISTAN 0.0000107 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0000112 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.247D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.5013 Expected 0.2563 Next 0.3837 All 0.5881 :INFO : Bounds 0.340D+00 0.200D+00 0.261D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.475 RED 0.501 PRED 0.256 NEXT 0.384 :INFO : DMIXM and Projections 0.200D+00 0.384D+00 :DIRP : |BROYD|= 0.456D-04 |PRATT|= 0.205D-04 ANGLE= 63.5 DEGREES :DIRB : |BROYD|= 0.259D-03 |PRATT|= 0.963D-04 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530761 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.910 0.000 0.000 175.910 partial forces :FOR003: 3.ATOM 1.733 0.000 0.000 1.733 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.910 partial forces :FCA003: 3.ATOM 0.000 0.000 1.733 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.910000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.733000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.71109 *10**21 V / m**2 V20 TOT/SRF= 0.61582 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35554 0.00000 0.00000 -0.35554 0.00000 0.00000 0.00000 -0.35554 0.00000 0.00000 -0.35554 0.00000 0.00000 0.00000 0.71109 0.00000 0.00000 0.71109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79363 *10**21 V / m**2 V20 TOT/SRF= -2.41936 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39682 0.00000 0.00000 1.39682 0.00000 0.00000 0.00000 1.39682 0.00000 0.00000 1.39682 0.00000 0.00000 0.00000 -2.79363 0.00000 0.00000 -2.79363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83069 *10**21 V / m**2 V20 TOT/SRF= -1.58542 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91535 0.00000 0.00000 0.91535 0.00000 0.00000 0.00000 0.91535 0.00000 0.00000 0.91535 0.00000 0.00000 0.00000 -1.83069 0.00000 0.00000 -1.83069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68007 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68007 0.00000 0.00000 1.68007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.004 0.000 0.000 781.004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.053 0.000 0.000 -142.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025175E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025175E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429003E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638044E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638044E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :DEN : DENSITY INTEGRALS = -11403.545533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45165 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835524 -3.4835524 -3.4788438 -3.4788438 -3.4730982 :EIG00006: -3.4720827 -2.0988186 -2.0987520 -2.0978997 -2.0978712 :EIG00011: -2.0977733 -2.0977733 -2.0977194 -2.0977194 -2.0965196 :EIG00016: -2.0965121 -2.0872590 -2.0826591 -1.3187983 -1.2844099 :EIG00021: -0.7669235 -0.7669235 -0.7627073 -0.7591819 -0.7591819 :EIG00026: -0.7488881 -0.4059733 -0.3169439 0.0156549 0.0182973 :EIG00031: 0.0182973 0.0391543 0.1086805 0.1086805 0.1356128 :EIG00036: 0.1762606 0.2074211 0.2074211 0.2525434 0.2775233 :EIG00041: 0.2775233 0.3559337 0.3927606 0.3950970 0.4223576 :EIG00046: 0.4223576 0.4389825 0.5192293 0.6255822 0.6255822 :EIG00051: 0.6770961 0.6781852 0.7129032 0.7232778 0.8581657 :EIG00056: 0.8863419 0.9141626 0.9264872 0.9314834 0.9534417 :EIG00061: 0.9534417 0.9553480 0.9752241 0.9752241 1.0668452 :EIG00066: 1.0668452 1.0899951 1.1743872 1.2648419 1.2648419 :EIG00071: 1.2708217 1.3248191 1.4001403 1.4472597 1.4522620 :EIG00076: 1.4522620 1.4640708 1.4640708 1.5429627 1.6150211 :EIG00081: 1.6231793 1.7366661 1.7366661 1.7552206 1.8074366 :EIG00086: 1.8136883 1.8136883 1.8223197 1.8752973 1.9959558 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240832 2.00000000 :BAN00039: 39 0.215586 0.297526 2.00000000 :BAN00040: 40 0.234439 0.297526 2.00000000 :BAN00041: 41 0.267139 0.324540 2.00000000 :BAN00042: 42 0.298333 0.357615 2.00000000 :BAN00043: 43 0.304965 0.395095 2.00000000 :BAN00044: 44 0.304965 0.399597 2.00000000 :BAN00045: 45 0.357530 0.422536 1.93168848 :BAN00046: 46 0.358729 0.422536 1.90215189 :BAN00047: 47 0.379255 0.521366 0.08626087 :BAN00048: 48 0.379255 0.534138 0.07990772 :BAN00049: 49 0.464562 0.625582 0.00000000 :BAN00050: 50 0.464562 0.625582 0.00000000 :BAN00051: 51 0.662038 0.781359 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712903 0.835219 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4345 6.1895 0.0269 2.1229 4.3116 0.0000 1.3030 1.2661 1.1739 2.4464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3063 0.1843 0.3708 0.2147 6.1153 0.3393 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.767488 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818455 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.5998 0.2171 0.0566 0.3257 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.761307 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804362 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496668 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616365 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -100.155927734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6034340312 = 26.2339520217 sum_i Sigma_oo(i)*n(i)/2= 82.2957175615 *n/2= 82.3219066198 :EORB -0.693602738158 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378763645 Ry :2S 001: 2S -59.303307759 Ry :2PP001: 2P* -51.005495887 Ry :2P 001: 2P -50.088075125 Ry :3S 001: 3S -5.971955727 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.090 0.000 0.000 -605.090 :1S 002: 1S -860.201261759 Ry :2S 002: 2S -108.334353022 Ry :2PP002: 2P* -96.690811300 Ry :2P 002: 2P -94.003539367 Ry :3S 002: 3S -13.091682305 Ry :3PP002: 3P* -9.180653424 Ry :3P 002: 3P -8.811614024 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.780 0.000 0.000 143.780 :1S 003: 1S -1169.979361783 Ry :2S 003: 2S -157.590169562 Ry :2PP003: 2P* -143.328406948 Ry :2P 003: 2P -138.300399412 Ry :3S 003: 3S -23.588867157 Ry :3PP003: 3P* -18.410088786 Ry :3P 003: 3P -17.639320662 Ry :3DD003: 3D* -8.552493737 Ry :3D 003: 3D -8.417997891 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733411293 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946909 0.000000 14883.122406 14889.069314 :RTO002: 2 38.933684 0.000000 34991.547524 35030.481207 :RTO003: 3 135.808301 0.000000 59854.015144 59989.823445 :RTO004: 4 23.399015 0.000000 439.210897 462.609912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176460 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379474 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530761 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000024 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000141 for atom 1 spin 1) 0.0000059 :BIG check (qbig,qrms,qtot) 0.468D-05 0.544D-05 0.595D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15026 DISTAN 0.0000093 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0000030 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.234D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 0.6392 Expected 0.3837 Next 0.4195 All 0.3121 :INFO : Bounds 0.400D+00 0.200D+00 0.238D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.340 RED 0.639 PRED 0.384 NEXT 0.420 :INFO : DMIXM and Projections 0.200D+00 0.420D+00 :DIRP : |BROYD|= 0.698D-04 |PRATT|= 0.168D-04 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.300D-04 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530719 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176466 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379476 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.728938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.914 0.000 0.000 175.914 partial forces :FOR003: 3.ATOM 1.727 0.000 0.000 1.727 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.914 partial forces :FCA003: 3.ATOM 0.000 0.000 1.727 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.914000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.727000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.71065 *10**21 V / m**2 V20 TOT/SRF= 0.61544 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35533 0.00000 0.00000 -0.35533 0.00000 0.00000 0.00000 -0.35533 0.00000 0.00000 -0.35533 0.00000 0.00000 0.00000 0.71065 0.00000 0.00000 0.71065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79258 *10**21 V / m**2 V20 TOT/SRF= -2.41845 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39629 0.00000 0.00000 1.39629 0.00000 0.00000 0.00000 1.39629 0.00000 0.00000 1.39629 0.00000 0.00000 0.00000 -2.79258 0.00000 0.00000 -2.79258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83098 *10**21 V / m**2 V20 TOT/SRF= -1.58568 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91549 0.00000 0.00000 0.91549 0.00000 0.00000 0.00000 0.91549 0.00000 0.00000 0.91549 0.00000 0.00000 0.00000 -1.83098 0.00000 0.00000 -1.83098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68009 *10**21 V / m**2 V20 TOT/SRF= 1.45500 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68009 0.00000 0.00000 1.68009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.881 0.000 0.000 780.881 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.120 0.000 0.000 -142.120 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429138E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638041E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.545724 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78470 -0.59167 v5,v5c,v5x 0.19304 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835514 -3.4835514 -3.4788428 -3.4788428 -3.4730974 :EIG00006: -3.4720819 -2.0988170 -2.0987504 -2.0978982 -2.0978696 :EIG00011: -2.0977722 -2.0977722 -2.0977183 -2.0977183 -2.0965187 :EIG00016: -2.0965111 -2.0872571 -2.0826572 -1.3187967 -1.2844083 :EIG00021: -0.7669218 -0.7669218 -0.7627051 -0.7591802 -0.7591802 :EIG00026: -0.7488859 -0.4059716 -0.3169422 0.0156563 0.0182989 :EIG00031: 0.0182989 0.0391557 0.1086821 0.1086821 0.1356135 :EIG00036: 0.1762617 0.2074224 0.2074224 0.2525443 0.2775248 :EIG00041: 0.2775248 0.3559349 0.3927614 0.3950980 0.4223588 :EIG00046: 0.4223588 0.4389834 0.5192303 0.6255836 0.6255836 :EIG00051: 0.6770975 0.6781868 0.7129050 0.7232793 0.8581673 :EIG00056: 0.8863434 0.9141638 0.9264887 0.9314848 0.9534431 :EIG00061: 0.9534431 0.9553499 0.9752260 0.9752260 1.0668466 :EIG00066: 1.0668466 1.0899968 1.1743887 1.2648431 1.2648431 :EIG00071: 1.2708226 1.3248209 1.4001420 1.4472615 1.4522634 :EIG00076: 1.4522634 1.4640723 1.4640723 1.5429640 1.6150229 :EIG00081: 1.6231811 1.7366678 1.7366678 1.7552219 1.8074382 :EIG00086: 1.8136896 1.8136896 1.8223213 1.8752987 1.9959574 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200640 0.240834 2.00000000 :BAN00039: 39 0.215588 0.297527 2.00000000 :BAN00040: 40 0.234440 0.297527 2.00000000 :BAN00041: 41 0.267141 0.324541 2.00000000 :BAN00042: 42 0.298334 0.357616 2.00000000 :BAN00043: 43 0.304966 0.395096 2.00000000 :BAN00044: 44 0.304966 0.399598 2.00000000 :BAN00045: 45 0.357531 0.422537 1.93168491 :BAN00046: 46 0.358730 0.422537 1.90214693 :BAN00047: 47 0.379256 0.521367 0.08625644 :BAN00048: 48 0.379256 0.534139 0.07990433 :BAN00049: 49 0.464563 0.625584 0.00000000 :BAN00050: 50 0.464563 0.625584 0.00000000 :BAN00051: 51 0.662040 0.781361 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054781 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.840024 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735605 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808496 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616751 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156387434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378765571 Ry :2S 001: 2S -59.303308137 Ry :2PP001: 2P* -51.005496467 Ry :2P 001: 2P -50.088075687 Ry :3S 001: 3S -5.971954768 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.003 0.000 0.000 -605.003 :1S 002: 1S -860.201261977 Ry :2S 002: 2S -108.334353066 Ry :2PP002: 2P* -96.690811398 Ry :2P 002: 2P -94.003539459 Ry :3S 002: 3S -13.091681047 Ry :3PP002: 3P* -9.180652163 Ry :3P 002: 3P -8.811612739 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.841 0.000 0.000 143.841 :1S 003: 1S -1169.979362127 Ry :2S 003: 2S -157.590169438 Ry :2PP003: 2P* -143.328406922 Ry :2P 003: 2P -138.300399369 Ry :3S 003: 3S -23.588865841 Ry :3PP003: 3P* -18.410087487 Ry :3P 003: 3P -17.639319337 Ry :3DD003: 3D* -8.552492479 Ry :3D 003: 3D -8.417996624 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733408870 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947633 0.000000 14883.122355 14889.069989 :RTO002: 2 38.932269 0.000000 34991.547689 35030.479958 :RTO003: 3 135.807997 0.000000 59854.015165 59989.823162 :RTO004: 4 23.398991 0.000000 439.210894 462.609885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538937 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172898 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379185 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530719 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379476 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000237 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000173 :DIS : CHARGE DISTANCE ( 0.0006097 for atom 1 spin 1) 0.0002450 :BIG check (qbig,qrms,qtot) 0.203D-03 0.245D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15040 DISTAN 0.0001412 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002656 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.240D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 64.2359 Expected 0.4195 Next 0.0153 All 74.1156 :INFO : Bounds 0.100D+00 0.200D+00 0.652D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.403 RED 64.236 PRED 0.420 NEXT 0.015 :INFO : DMIXM and Projections 0.100D+00 0.153D-01 :DIRP : |BROYD|= 0.881D-04 |PRATT|= 0.131D-03 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.112D-02 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530772 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379489 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.878 0.000 0.000 175.878 partial forces :FOR003: 3.ATOM 1.721 0.000 0.000 1.721 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.878 partial forces :FCA003: 3.ATOM 0.000 0.000 1.721 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.878000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.721000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.71103 *10**21 V / m**2 V20 TOT/SRF= 0.61577 -0.03337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35552 0.00000 0.00000 -0.35552 0.00000 0.00000 0.00000 -0.35552 0.00000 0.00000 -0.35552 0.00000 0.00000 0.00000 0.71103 0.00000 0.00000 0.71103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79371 *10**21 V / m**2 V20 TOT/SRF= -2.41943 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39686 0.00000 0.00000 1.39686 0.00000 0.00000 0.00000 1.39686 0.00000 0.00000 1.39686 0.00000 0.00000 0.00000 -2.79371 0.00000 0.00000 -2.79371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83058 *10**21 V / m**2 V20 TOT/SRF= -1.58533 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91529 0.00000 0.00000 0.91529 0.00000 0.00000 0.00000 0.91529 0.00000 0.00000 0.91529 0.00000 0.00000 0.00000 -1.83058 0.00000 0.00000 -1.83058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68006 *10**21 V / m**2 V20 TOT/SRF= 1.45497 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68006 0.00000 0.00000 1.68006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.048 0.000 0.000 781.048 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.058 0.000 0.000 -142.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025112E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025112E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3428982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638041E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171119E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171119E-01 :DEN : DENSITY INTEGRALS = -11403.545502 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45165 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59167 v5,v5c,v5x 0.19303 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835525 -3.4835525 -3.4788439 -3.4788439 -3.4730982 :EIG00006: -3.4720827 -2.0988197 -2.0987531 -2.0979008 -2.0978723 :EIG00011: -2.0977743 -2.0977743 -2.0977204 -2.0977204 -2.0965206 :EIG00016: -2.0965131 -2.0872590 -2.0826591 -1.3187981 -1.2844097 :EIG00021: -0.7669235 -0.7669235 -0.7627074 -0.7591818 -0.7591818 :EIG00026: -0.7488883 -0.4059742 -0.3169447 0.0156550 0.0182975 :EIG00031: 0.0182975 0.0391545 0.1086807 0.1086807 0.1356124 :EIG00036: 0.1762602 0.2074205 0.2074205 0.2525431 0.2775226 :EIG00041: 0.2775226 0.3559334 0.3927604 0.3950968 0.4223573 :EIG00046: 0.4223573 0.4389824 0.5192291 0.6255818 0.6255818 :EIG00051: 0.6770958 0.6781848 0.7129028 0.7232773 0.8581655 :EIG00056: 0.8863419 0.9141625 0.9264871 0.9314830 0.9534413 :EIG00061: 0.9534413 0.9553478 0.9752237 0.9752237 1.0668449 :EIG00066: 1.0668449 1.0899947 1.1743870 1.2648417 1.2648417 :EIG00071: 1.2708213 1.3248189 1.4001397 1.4472589 1.4522615 :EIG00076: 1.4522615 1.4640706 1.4640706 1.5429620 1.6150207 :EIG00081: 1.6231789 1.7366657 1.7366657 1.7552205 1.8074364 :EIG00086: 1.8136879 1.8136879 1.8223195 1.8752968 1.9959556 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200638 0.240832 2.00000000 :BAN00039: 39 0.215586 0.297525 2.00000000 :BAN00040: 40 0.234439 0.297525 2.00000000 :BAN00041: 41 0.267139 0.324540 2.00000000 :BAN00042: 42 0.298332 0.357615 2.00000000 :BAN00043: 43 0.304965 0.395095 2.00000000 :BAN00044: 44 0.304965 0.399597 2.00000000 :BAN00045: 45 0.357530 0.422535 1.93169002 :BAN00046: 46 0.358728 0.422535 1.90215416 :BAN00047: 47 0.379255 0.521366 0.08626253 :BAN00048: 48 0.379255 0.534137 0.07990914 :BAN00049: 49 0.464562 0.625582 0.00000000 :BAN00050: 50 0.464562 0.625582 0.00000000 :BAN00051: 51 0.662038 0.781359 0.00000000 :BAN00052: 52 0.678185 0.807567 0.00000000 :BAN00053: 53 0.712903 0.835219 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.840129 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735417 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808522 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616748 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156545122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378762628 Ry :2S 001: 2S -59.303306942 Ry :2PP001: 2P* -51.005495031 Ry :2P 001: 2P -50.088074272 Ry :3S 001: 3S -5.971955707 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.119 0.000 0.000 -605.119 :1S 002: 1S -860.201262956 Ry :2S 002: 2S -108.334354143 Ry :2PP002: 2P* -96.690812431 Ry :2P 002: 2P -94.003540497 Ry :3S 002: 3S -13.091683354 Ry :3PP002: 3P* -9.180654469 Ry :3P 002: 3P -8.811615067 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.783 0.000 0.000 143.783 :1S 003: 1S -1169.979360927 Ry :2S 003: 2S -157.590168882 Ry :2PP003: 2P* -143.328406232 Ry :2P 003: 2P -138.300398701 Ry :3S 003: 3S -23.588866911 Ry :3PP003: 3P* -18.410088534 Ry :3P 003: 3P -17.639320419 Ry :3DD003: 3D* -8.552493472 Ry :3D 003: 3D -8.417997629 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733411443 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947630 0.000000 14883.122405 14889.070036 :RTO002: 2 38.932293 0.000000 34991.547505 35030.479799 :RTO003: 3 135.807999 0.000000 59854.015132 59989.823131 :RTO004: 4 23.398993 0.000000 439.210898 462.609891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172927 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379189 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530772 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379489 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003290 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000248 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0006042 for atom 1 spin 1) 0.0002439 :BIG check (qbig,qrms,qtot) 0.201D-03 0.243D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0001415 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002650 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.245D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.9998 Expected 0.0153 Next 0.0037 All 0.9978 :INFO : Bounds 0.100D+00 0.200D+00 0.267D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.448 RED 1.000 PRED 0.015 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.374D-02 :DIRP : |BROYD|= 0.947D-04 |PRATT|= 0.134D-03 ANGLE= 85.1 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.112D-02 ANGLE= 86.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723189 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.929 0.000 0.000 175.929 partial forces :FOR003: 3.ATOM 1.725 0.000 0.000 1.725 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.929 partial forces :FCA003: 3.ATOM 0.000 0.000 1.725 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.929000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.725000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.71036 *10**21 V / m**2 V20 TOT/SRF= 0.61519 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35518 0.00000 0.00000 -0.35518 0.00000 0.00000 0.00000 -0.35518 0.00000 0.00000 -0.35518 0.00000 0.00000 0.00000 0.71036 0.00000 0.00000 0.71036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79224 *10**21 V / m**2 V20 TOT/SRF= -2.41815 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39612 0.00000 0.00000 1.39612 0.00000 0.00000 0.00000 1.39612 0.00000 0.00000 1.39612 0.00000 0.00000 0.00000 -2.79224 0.00000 0.00000 -2.79224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83094 *10**21 V / m**2 V20 TOT/SRF= -1.58564 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91547 0.00000 0.00000 0.91547 0.00000 0.00000 0.00000 0.91547 0.00000 0.00000 0.91547 0.00000 0.00000 0.00000 -1.83094 0.00000 0.00000 -1.83094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68008 *10**21 V / m**2 V20 TOT/SRF= 1.45499 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68008 0.00000 0.00000 1.68008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.896 0.000 0.000 780.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.144 0.000 0.000 -142.144 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429157E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429157E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638039E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638039E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :DEN : DENSITY INTEGRALS = -11403.545790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78470 -0.59167 v5,v5c,v5x 0.19304 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835506 -3.4835506 -3.4788420 -3.4788420 -3.4730966 :EIG00006: -3.4720811 -2.0988179 -2.0987512 -2.0978990 -2.0978705 :EIG00011: -2.0977731 -2.0977731 -2.0977192 -2.0977192 -2.0965196 :EIG00016: -2.0965120 -2.0872564 -2.0826566 -1.3187959 -1.2844075 :EIG00021: -0.7669212 -0.7669212 -0.7627045 -0.7591795 -0.7591795 :EIG00026: -0.7488853 -0.4059722 -0.3169427 0.0156570 0.0182997 :EIG00031: 0.0182997 0.0391565 0.1086829 0.1086829 0.1356134 :EIG00036: 0.1762617 0.2074225 0.2074225 0.2525446 0.2775247 :EIG00041: 0.2775247 0.3559353 0.3927619 0.3950985 0.4223590 :EIG00046: 0.4223590 0.4389841 0.5192304 0.6255837 0.6255837 :EIG00051: 0.6770978 0.6781867 0.7129051 0.7232794 0.8581676 :EIG00056: 0.8863440 0.9141641 0.9264892 0.9314848 0.9534432 :EIG00061: 0.9534432 0.9553502 0.9752262 0.9752262 1.0668468 :EIG00066: 1.0668468 1.0899969 1.1743890 1.2648432 1.2648432 :EIG00071: 1.2708225 1.3248212 1.4001419 1.4472612 1.4522634 :EIG00076: 1.4522634 1.4640726 1.4640726 1.5429637 1.6150231 :EIG00081: 1.6231812 1.7366679 1.7366679 1.7552224 1.8074383 :EIG00086: 1.8136897 1.8136897 1.8223216 1.8752987 1.9959577 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200640 0.240834 2.00000000 :BAN00039: 39 0.215588 0.297527 2.00000000 :BAN00040: 40 0.234440 0.297527 2.00000000 :BAN00041: 41 0.267141 0.324542 2.00000000 :BAN00042: 42 0.298334 0.357616 2.00000000 :BAN00043: 43 0.304966 0.395097 2.00000000 :BAN00044: 44 0.304966 0.399598 2.00000000 :BAN00045: 45 0.357532 0.422537 1.93168462 :BAN00046: 46 0.358730 0.422537 1.90214696 :BAN00047: 47 0.379257 0.521368 0.08625637 :BAN00048: 48 0.379257 0.534139 0.07990466 :BAN00049: 49 0.464564 0.625584 0.00000000 :BAN00050: 50 0.464564 0.625584 0.00000000 :BAN00051: 51 0.662040 0.781361 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.840032 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735637 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808486 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616756 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156371562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764181 Ry :2S 001: 2S -59.303306549 Ry :2PP001: 2P* -51.005494888 Ry :2P 001: 2P -50.088074107 Ry :3S 001: 3S -5.971953866 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.009 0.000 0.000 -605.009 :1S 002: 1S -860.201263165 Ry :2S 002: 2S -108.334354207 Ry :2PP002: 2P* -96.690812550 Ry :2P 002: 2P -94.003540609 Ry :3S 002: 3S -13.091681954 Ry :3PP002: 3P* -9.180653065 Ry :3P 002: 3P -8.811613634 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.861 0.000 0.000 143.861 :1S 003: 1S -1169.979361060 Ry :2S 003: 2S -157.590168435 Ry :2PP003: 2P* -143.328405905 Ry :2P 003: 2P -138.300398355 Ry :3S 003: 3S -23.588864998 Ry :3PP003: 3P* -18.410086643 Ry :3P 003: 3P -17.639318497 Ry :3DD003: 3D* -8.552491631 Ry :3D 003: 3D -8.417995778 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733408127 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947636 0.000000 14883.122328 14889.069964 :RTO002: 2 38.932282 0.000000 34991.547719 35030.480002 :RTO003: 3 135.807991 0.000000 59854.015153 59989.823144 :RTO004: 4 23.398991 0.000000 439.210894 462.609885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379183 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003268 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000239 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000173 :DIS : CHARGE DISTANCE ( 0.0006036 for atom 1 spin 1) 0.0002429 :BIG check (qbig,qrms,qtot) 0.201D-03 0.243D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001411 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002648 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.251D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.9982 Expected 0.0037 Next 0.0042 All 0.9994 :INFO : Bounds 0.100D+00 0.200D+00 0.236D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.506 RED 0.998 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.424D-02 :DIRP : |BROYD|= 0.833D-05 |PRATT|= 0.137D-03 ANGLE= 106.4 DEGREES :DIRB : |BROYD|= 0.308D-04 |PRATT|= 0.112D-02 ANGLE= 138.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.887 0.000 0.000 175.887 partial forces :FOR003: 3.ATOM 1.717 0.000 0.000 1.717 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.887 partial forces :FCA003: 3.ATOM 0.000 0.000 1.717 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.887000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.717000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.71027 *10**21 V / m**2 V20 TOT/SRF= 0.61512 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35514 0.00000 0.00000 -0.35514 0.00000 0.00000 0.00000 -0.35514 0.00000 0.00000 -0.35514 0.00000 0.00000 0.00000 0.71027 0.00000 0.00000 0.71027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79231 *10**21 V / m**2 V20 TOT/SRF= -2.41821 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39615 0.00000 0.00000 1.39615 0.00000 0.00000 0.00000 1.39615 0.00000 0.00000 1.39615 0.00000 0.00000 0.00000 -2.79231 0.00000 0.00000 -2.79231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83101 *10**21 V / m**2 V20 TOT/SRF= -1.58570 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91550 0.00000 0.00000 0.91550 0.00000 0.00000 0.00000 0.91550 0.00000 0.00000 0.91550 0.00000 0.00000 0.00000 -1.83101 0.00000 0.00000 -1.83101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68007 *10**21 V / m**2 V20 TOT/SRF= 1.45499 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68007 0.00000 0.00000 1.68007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.891 0.000 0.000 780.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.142 0.000 0.000 -142.142 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025220E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429125E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429125E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638041E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.545783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78470 -0.59167 v5,v5c,v5x 0.19304 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835516 -3.4835516 -3.4788430 -3.4788430 -3.4730967 :EIG00006: -3.4720812 -2.0988180 -2.0987514 -2.0978992 -2.0978707 :EIG00011: -2.0977733 -2.0977733 -2.0977194 -2.0977194 -2.0965198 :EIG00016: -2.0965123 -2.0872561 -2.0826563 -1.3187956 -1.2844072 :EIG00021: -0.7669209 -0.7669209 -0.7627041 -0.7591793 -0.7591793 :EIG00026: -0.7488849 -0.4059728 -0.3169431 0.0156572 0.0183000 :EIG00031: 0.0183000 0.0391568 0.1086832 0.1086832 0.1356129 :EIG00036: 0.1762609 0.2074221 0.2074221 0.2525435 0.2775242 :EIG00041: 0.2775242 0.3559351 0.3927616 0.3950974 0.4223585 :EIG00046: 0.4223585 0.4389830 0.5192301 0.6255835 0.6255835 :EIG00051: 0.6770977 0.6781865 0.7129052 0.7232788 0.8581677 :EIG00056: 0.8863441 0.9141641 0.9264893 0.9314846 0.9534429 :EIG00061: 0.9534429 0.9553502 0.9752263 0.9752263 1.0668468 :EIG00066: 1.0668468 1.0899970 1.1743887 1.2648430 1.2648430 :EIG00071: 1.2708221 1.3248211 1.4001416 1.4472609 1.4522631 :EIG00076: 1.4522631 1.4640725 1.4640725 1.5429632 1.6150229 :EIG00081: 1.6231810 1.7366677 1.7366677 1.7552223 1.8074383 :EIG00086: 1.8136894 1.8136894 1.8223216 1.8752986 1.9959574 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240833 2.00000000 :BAN00039: 39 0.215587 0.297526 2.00000000 :BAN00040: 40 0.234440 0.297526 2.00000000 :BAN00041: 41 0.267140 0.324541 2.00000000 :BAN00042: 42 0.298333 0.357616 2.00000000 :BAN00043: 43 0.304966 0.395095 2.00000000 :BAN00044: 44 0.304966 0.399598 2.00000000 :BAN00045: 45 0.357531 0.422536 1.93168577 :BAN00046: 46 0.358730 0.422536 1.90214848 :BAN00047: 47 0.379257 0.521367 0.08625732 :BAN00048: 48 0.379257 0.534138 0.07990584 :BAN00049: 49 0.464563 0.625583 0.00000000 :BAN00050: 50 0.464563 0.625583 0.00000000 :BAN00051: 51 0.662040 0.781361 0.00000000 :BAN00052: 52 0.678187 0.807568 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054778 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.840301 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735643 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808468 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496645 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616758 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156390448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378763960 Ry :2S 001: 2S -59.303306838 Ry :2PP001: 2P* -51.005495116 Ry :2P 001: 2P -50.088074340 Ry :3S 001: 3S -5.971954535 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.003 0.000 0.000 -605.003 :1S 002: 1S -860.201262797 Ry :2S 002: 2S -108.334354026 Ry :2PP002: 2P* -96.690812337 Ry :2P 002: 2P -94.003540401 Ry :3S 002: 3S -13.091682129 Ry :3PP002: 3P* -9.180653243 Ry :3P 002: 3P -8.811613819 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.859 0.000 0.000 143.859 :1S 003: 1S -1169.979361063 Ry :2S 003: 2S -157.590168337 Ry :2PP003: 2P* -143.328405829 Ry :2P 003: 2P -138.300398275 Ry :3S 003: 3S -23.588864676 Ry :3PP003: 3P* -18.410086325 Ry :3P 003: 3P -17.639318175 Ry :3DD003: 3D* -8.552491323 Ry :3D 003: 3D -8.417995468 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733407404 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947639 0.000000 14883.122333 14889.069972 :RTO002: 2 38.932287 0.000000 34991.547706 35030.479992 :RTO003: 3 135.807986 0.000000 59854.015166 59989.823151 :RTO004: 4 23.398990 0.000000 439.210893 462.609883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379180 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000243 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000176 :DIS : CHARGE DISTANCE ( 0.0006054 for atom 1 spin 1) 0.0002437 :BIG check (qbig,qrms,qtot) 0.202D-03 0.244D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15040 DISTAN 0.0001414 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002657 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.272D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 1.0029 Expected 0.0042 Next 0.0077 All 1.0035 :INFO : Bounds 0.999D-01 0.200D+00 0.130D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 2.721 RED 1.003 PRED 0.004 NEXT 0.008 :INFO : DMIXM and Projections 0.999D-01 0.770D-02 :DIRP : |BROYD|= 0.292D-04 |PRATT|= 0.149D-03 ANGLE= 61.4 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.112D-02 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.888 0.000 0.000 175.888 partial forces :FOR003: 3.ATOM 1.717 0.000 0.000 1.717 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.888 partial forces :FCA003: 3.ATOM 0.000 0.000 1.717 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.888000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.717000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.71014 *10**21 V / m**2 V20 TOT/SRF= 0.61500 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35507 0.00000 0.00000 -0.35507 0.00000 0.00000 0.00000 -0.35507 0.00000 0.00000 -0.35507 0.00000 0.00000 0.00000 0.71014 0.00000 0.00000 0.71014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79168 *10**21 V / m**2 V20 TOT/SRF= -2.41767 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39584 0.00000 0.00000 1.39584 0.00000 0.00000 0.00000 1.39584 0.00000 0.00000 1.39584 0.00000 0.00000 0.00000 -2.79168 0.00000 0.00000 -2.79168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83074 *10**21 V / m**2 V20 TOT/SRF= -1.58547 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91537 0.00000 0.00000 0.91537 0.00000 0.00000 0.00000 0.91537 0.00000 0.00000 0.91537 0.00000 0.00000 0.00000 -1.83074 0.00000 0.00000 -1.83074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68005 *10**21 V / m**2 V20 TOT/SRF= 1.45496 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 -0.84002 0.00000 0.00000 -0.84002 0.00000 0.00000 0.00000 1.68005 0.00000 0.00000 1.68005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.909 0.000 0.000 780.909 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.151 0.000 0.000 -142.151 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025062E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429218E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429218E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638061E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638061E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171112E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171112E-01 :DEN : DENSITY INTEGRALS = -11403.545723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45165 -0.76323 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835493 -3.4835493 -3.4788407 -3.4788407 -3.4730967 :EIG00006: -3.4720812 -2.0988194 -2.0987528 -2.0979006 -2.0978720 :EIG00011: -2.0977747 -2.0977747 -2.0977209 -2.0977209 -2.0965213 :EIG00016: -2.0965137 -2.0872565 -2.0826566 -1.3187958 -1.2844074 :EIG00021: -0.7669212 -0.7669212 -0.7627045 -0.7591796 -0.7591796 :EIG00026: -0.7488853 -0.4059725 -0.3169433 0.0156570 0.0182997 :EIG00031: 0.0182997 0.0391566 0.1086830 0.1086830 0.1356133 :EIG00036: 0.1762623 0.2074227 0.2074227 0.2525459 0.2775247 :EIG00041: 0.2775247 0.3559356 0.3927619 0.3951001 0.4223594 :EIG00046: 0.4223594 0.4389855 0.5192304 0.6255835 0.6255835 :EIG00051: 0.6770977 0.6781866 0.7129050 0.7232801 0.8581676 :EIG00056: 0.8863438 0.9141637 0.9264890 0.9314851 0.9534433 :EIG00061: 0.9534433 0.9553500 0.9752262 0.9752262 1.0668468 :EIG00066: 1.0668468 1.0899969 1.1743891 1.2648431 1.2648431 :EIG00071: 1.2708221 1.3248209 1.4001421 1.4472611 1.4522638 :EIG00076: 1.4522638 1.4640724 1.4640724 1.5429641 1.6150231 :EIG00081: 1.6231812 1.7366679 1.7366679 1.7552225 1.8074384 :EIG00086: 1.8136895 1.8136895 1.8223216 1.8752988 1.9959574 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200640 0.240834 2.00000000 :BAN00039: 39 0.215588 0.297527 2.00000000 :BAN00040: 40 0.234440 0.297527 2.00000000 :BAN00041: 41 0.267141 0.324543 2.00000000 :BAN00042: 42 0.298335 0.357617 2.00000000 :BAN00043: 43 0.304966 0.395098 2.00000000 :BAN00044: 44 0.304966 0.399598 2.00000000 :BAN00045: 45 0.357532 0.422537 1.93168423 :BAN00046: 46 0.358730 0.422537 1.90214657 :BAN00047: 47 0.379257 0.521368 0.08625624 :BAN00048: 48 0.379257 0.534139 0.07990420 :BAN00049: 49 0.464565 0.625584 0.00000000 :BAN00050: 50 0.464565 0.625584 0.00000000 :BAN00051: 51 0.662040 0.781361 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.839595 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735695 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808507 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496645 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616755 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156385492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378763958 Ry :2S 001: 2S -59.303306173 Ry :2PP001: 2P* -51.005494533 Ry :2P 001: 2P -50.088073750 Ry :3S 001: 3S -5.971953068 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.020 0.000 0.000 -605.020 :1S 002: 1S -860.201264746 Ry :2S 002: 2S -108.334355676 Ry :2PP002: 2P* -96.690814021 Ry :2P 002: 2P -94.003542080 Ry :3S 002: 3S -13.091683652 Ry :3PP002: 3P* -9.180654755 Ry :3P 002: 3P -8.811615324 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.870 0.000 0.000 143.870 :1S 003: 1S -1169.979361138 Ry :2S 003: 2S -157.590168494 Ry :2PP003: 2P* -143.328405963 Ry :2P 003: 2P -138.300398412 Ry :3S 003: 3S -23.588865115 Ry :3PP003: 3P* -18.410086758 Ry :3P 003: 3P -17.639318612 Ry :3DD003: 3D* -8.552491739 Ry :3D 003: 3D -8.417995886 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733407874 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947628 0.000000 14883.122319 14889.069947 :RTO002: 2 38.932313 0.000000 34991.547736 35030.480049 :RTO003: 3 135.807993 0.000000 59854.015148 59989.823141 :RTO004: 4 23.398990 0.000000 439.210893 462.609884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172969 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379185 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000241 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0005977 for atom 1 spin 1) 0.0002401 :BIG check (qbig,qrms,qtot) 0.199D-03 0.240D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001394 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002622 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 0.9866 Expected 0.0077 Next 0.0037 All 0.9867 :INFO : Bounds 0.101D+00 0.200D+00 0.270D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.970 RED 0.987 PRED 0.008 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.370D-02 :DIRP : |BROYD|= 0.403D-04 |PRATT|= 0.162D-03 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.113D-02 ANGLE= 140.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.889 0.000 0.000 175.889 partial forces :FOR003: 3.ATOM 1.719 0.000 0.000 1.719 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.889 partial forces :FCA003: 3.ATOM 0.000 0.000 1.719 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.889000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.719000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.71022 *10**21 V / m**2 V20 TOT/SRF= 0.61507 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35511 0.00000 0.00000 -0.35511 0.00000 0.00000 0.00000 -0.35511 0.00000 0.00000 -0.35511 0.00000 0.00000 0.00000 0.71022 0.00000 0.00000 0.71022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79236 *10**21 V / m**2 V20 TOT/SRF= -2.41825 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39618 0.00000 0.00000 1.39618 0.00000 0.00000 0.00000 1.39618 0.00000 0.00000 1.39618 0.00000 0.00000 0.00000 -2.79236 0.00000 0.00000 -2.79236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83091 *10**21 V / m**2 V20 TOT/SRF= -1.58562 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91546 0.00000 0.00000 0.91546 0.00000 0.00000 0.00000 0.91546 0.00000 0.00000 0.91546 0.00000 0.00000 0.00000 -1.83091 0.00000 0.00000 -1.83091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68008 *10**21 V / m**2 V20 TOT/SRF= 1.45499 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 -0.84004 0.00000 0.00000 -0.84004 0.00000 0.00000 0.00000 1.68008 0.00000 0.00000 1.68008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.908 0.000 0.000 780.908 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.144 0.000 0.000 -142.144 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025283E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429123E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429123E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638031E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638031E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.545781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78470 -0.59167 v5,v5c,v5x 0.19304 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835516 -3.4835516 -3.4788430 -3.4788430 -3.4730968 :EIG00006: -3.4720814 -2.0988174 -2.0987507 -2.0978985 -2.0978700 :EIG00011: -2.0977725 -2.0977725 -2.0977187 -2.0977187 -2.0965190 :EIG00016: -2.0965115 -2.0872565 -2.0826566 -1.3187959 -1.2844075 :EIG00021: -0.7669212 -0.7669212 -0.7627046 -0.7591795 -0.7591795 :EIG00026: -0.7488854 -0.4059723 -0.3169426 0.0156570 0.0182997 :EIG00031: 0.0182997 0.0391566 0.1086829 0.1086829 0.1356133 :EIG00036: 0.1762611 0.2074221 0.2074221 0.2525437 0.2775244 :EIG00041: 0.2775244 0.3559349 0.3927616 0.3950974 0.4223586 :EIG00046: 0.4223586 0.4389830 0.5192303 0.6255836 0.6255836 :EIG00051: 0.6770977 0.6781867 0.7129050 0.7232788 0.8581675 :EIG00056: 0.8863441 0.9141642 0.9264892 0.9314846 0.9534430 :EIG00061: 0.9534430 0.9553502 0.9752261 0.9752261 1.0668468 :EIG00066: 1.0668468 1.0899968 1.1743888 1.2648432 1.2648432 :EIG00071: 1.2708225 1.3248212 1.4001416 1.4472610 1.4522631 :EIG00076: 1.4522631 1.4640726 1.4640726 1.5429633 1.6150229 :EIG00081: 1.6231810 1.7366677 1.7366677 1.7552223 1.8074382 :EIG00086: 1.8136897 1.8136897 1.8223215 1.8752985 1.9959577 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200639 0.240834 2.00000000 :BAN00039: 39 0.215587 0.297526 2.00000000 :BAN00040: 40 0.234440 0.297526 2.00000000 :BAN00041: 41 0.267140 0.324541 2.00000000 :BAN00042: 42 0.298333 0.357616 2.00000000 :BAN00043: 43 0.304966 0.395095 2.00000000 :BAN00044: 44 0.304966 0.399598 2.00000000 :BAN00045: 45 0.357531 0.422536 1.93168570 :BAN00046: 46 0.358730 0.422536 1.90214826 :BAN00047: 47 0.379256 0.521367 0.08625727 :BAN00048: 48 0.379256 0.534139 0.07990544 :BAN00049: 49 0.464563 0.625584 0.00000000 :BAN00050: 50 0.464563 0.625584 0.00000000 :BAN00051: 51 0.662040 0.781361 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054780 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.840263 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735586 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808478 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616756 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156381655 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764874 Ry :2S 001: 2S -59.303307141 Ry :2PP001: 2P* -51.005495488 Ry :2P 001: 2P -50.088074706 Ry :3S 001: 3S -5.971954614 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.016 0.000 0.000 -605.016 :1S 002: 1S -860.201262915 Ry :2S 002: 2S -108.334353931 Ry :2PP002: 2P* -96.690812284 Ry :2P 002: 2P -94.003540341 Ry :3S 002: 3S -13.091681430 Ry :3PP002: 3P* -9.180652542 Ry :3P 002: 3P -8.811613107 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.860 0.000 0.000 143.860 :1S 003: 1S -1169.979360873 Ry :2S 003: 2S -157.590168311 Ry :2PP003: 2P* -143.328405768 Ry :2P 003: 2P -138.300398220 Ry :3S 003: 3S -23.588865007 Ry :3PP003: 3P* -18.410086649 Ry :3P 003: 3P -17.639318505 Ry :3DD003: 3D* -8.552491633 Ry :3D 003: 3D -8.417995780 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733408275 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947641 0.000000 14883.122337 14889.069977 :RTO002: 2 38.932268 0.000000 34991.547712 35030.479980 :RTO003: 3 135.807990 0.000000 59854.015150 59989.823140 :RTO004: 4 23.398992 0.000000 439.210894 462.609886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847188 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172897 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379182 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000240 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0006075 for atom 1 spin 1) 0.0002449 :BIG check (qbig,qrms,qtot) 0.203D-03 0.245D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15039 DISTAN 0.0001420 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002665 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 1.0172 Expected 0.0037 Next 0.0031 All 1.0163 :INFO : Bounds 0.997D-01 0.200D+00 0.323D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.320 RED 1.017 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.997D-01 0.310D-02 :DIRP : |BROYD|= 0.165D-04 |PRATT|= 0.182D-03 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.351D-04 |PRATT|= 0.113D-02 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176466 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379475 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.892 0.000 0.000 175.892 partial forces :FOR003: 3.ATOM 1.716 0.000 0.000 1.716 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.892 partial forces :FCA003: 3.ATOM 0.000 0.000 1.716 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.892000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.716000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.71069 *10**21 V / m**2 V20 TOT/SRF= 0.61548 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35535 0.00000 0.00000 -0.35535 0.00000 0.00000 0.00000 -0.35535 0.00000 0.00000 -0.35535 0.00000 0.00000 0.00000 0.71069 0.00000 0.00000 0.71069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79274 *10**21 V / m**2 V20 TOT/SRF= -2.41858 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39637 0.00000 0.00000 1.39637 0.00000 0.00000 0.00000 1.39637 0.00000 0.00000 1.39637 0.00000 0.00000 0.00000 -2.79274 0.00000 0.00000 -2.79274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83105 *10**21 V / m**2 V20 TOT/SRF= -1.58574 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91553 0.00000 0.00000 0.91553 0.00000 0.00000 0.00000 0.91553 0.00000 0.00000 0.91553 0.00000 0.00000 0.00000 -1.83105 0.00000 0.00000 -1.83105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.900 0.000 0.000 780.900 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.135 0.000 0.000 -142.135 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429128E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638025E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638025E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :DEN : DENSITY INTEGRALS = -11403.545794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835510 -3.4835510 -3.4788424 -3.4788424 -3.4730967 :EIG00006: -3.4720813 -2.0988175 -2.0987508 -2.0978986 -2.0978701 :EIG00011: -2.0977726 -2.0977726 -2.0977187 -2.0977187 -2.0965191 :EIG00016: -2.0965115 -2.0872566 -2.0826567 -1.3187960 -1.2844076 :EIG00021: -0.7669213 -0.7669213 -0.7627047 -0.7591796 -0.7591796 :EIG00026: -0.7488855 -0.4059721 -0.3169425 0.0156569 0.0182996 :EIG00031: 0.0182996 0.0391564 0.1086828 0.1086828 0.1356135 :EIG00036: 0.1762615 0.2074224 0.2074224 0.2525443 0.2775246 :EIG00041: 0.2775246 0.3559351 0.3927617 0.3950981 0.4223589 :EIG00046: 0.4223589 0.4389837 0.5192304 0.6255837 0.6255837 :EIG00051: 0.6770977 0.6781868 0.7129051 0.7232792 0.8581675 :EIG00056: 0.8863440 0.9141642 0.9264892 0.9314847 0.9534431 :EIG00061: 0.9534431 0.9553503 0.9752261 0.9752261 1.0668468 :EIG00066: 1.0668468 1.0899968 1.1743889 1.2648433 1.2648433 :EIG00071: 1.2708227 1.3248213 1.4001419 1.4472612 1.4522633 :EIG00076: 1.4522633 1.4640726 1.4640726 1.5429636 1.6150230 :EIG00081: 1.6231812 1.7366678 1.7366678 1.7552223 1.8074383 :EIG00086: 1.8136898 1.8136898 1.8223215 1.8752986 1.9959578 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200640 0.240834 2.00000000 :BAN00039: 39 0.215588 0.297527 2.00000000 :BAN00040: 40 0.234440 0.297527 2.00000000 :BAN00041: 41 0.267141 0.324541 2.00000000 :BAN00042: 42 0.298334 0.357616 2.00000000 :BAN00043: 43 0.304966 0.395096 2.00000000 :BAN00044: 44 0.304966 0.399598 2.00000000 :BAN00045: 45 0.357532 0.422537 1.93168488 :BAN00046: 46 0.358730 0.422537 1.90214721 :BAN00047: 47 0.379257 0.521368 0.08625654 :BAN00048: 48 0.379257 0.534139 0.07990473 :BAN00049: 49 0.464563 0.625584 0.00000000 :BAN00050: 50 0.464563 0.625584 0.00000000 :BAN00051: 51 0.662040 0.781361 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054778 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.840113 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735592 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808487 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616755 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156372689 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764267 Ry :2S 001: 2S -59.303306758 Ry :2PP001: 2P* -51.005495083 Ry :2P 001: 2P -50.088074303 Ry :3S 001: 3S -5.971954197 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.012 0.000 0.000 -605.012 :1S 002: 1S -860.201262897 Ry :2S 002: 2S -108.334353919 Ry :2PP002: 2P* -96.690812269 Ry :2P 002: 2P -94.003540327 Ry :3S 002: 3S -13.091681496 Ry :3PP002: 3P* -9.180652609 Ry :3P 002: 3P -8.811613177 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.851 0.000 0.000 143.851 :1S 003: 1S -1169.979360971 Ry :2S 003: 2S -157.590168421 Ry :2PP003: 2P* -143.328405879 Ry :2P 003: 2P -138.300398331 Ry :3S 003: 3S -23.588865092 Ry :3PP003: 3P* -18.410086735 Ry :3P 003: 3P -17.639318591 Ry :3DD003: 3D* -8.552491722 Ry :3D 003: 3D -8.417995869 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733408321 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947638 0.000000 14883.122334 14889.069972 :RTO002: 2 38.932272 0.000000 34991.547701 35030.479973 :RTO003: 3 135.807992 0.000000 59854.015152 59989.823144 :RTO004: 4 23.398992 0.000000 439.210894 462.609886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172907 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379183 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379475 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0006060 for atom 1 spin 1) 0.0002438 :BIG check (qbig,qrms,qtot) 0.202D-03 0.244D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001417 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002657 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.9974 Expected 0.0031 Next 0.0038 All 0.9970 :INFO : Bounds 0.100D+00 0.200D+00 0.260D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.554 RED 0.997 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.384D-02 :DIRP : |BROYD|= 0.633D-05 |PRATT|= 0.195D-03 ANGLE= 57.5 DEGREES :DIRB : |BROYD|= 0.203D-04 |PRATT|= 0.113D-02 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379474 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.888 0.000 0.000 175.888 partial forces :FOR003: 3.ATOM 1.716 0.000 0.000 1.716 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.888 partial forces :FCA003: 3.ATOM 0.000 0.000 1.716 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.888000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.716000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.71075 *10**21 V / m**2 V20 TOT/SRF= 0.61552 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35537 0.00000 0.00000 -0.35537 0.00000 0.00000 0.00000 -0.35537 0.00000 0.00000 -0.35537 0.00000 0.00000 0.00000 0.71075 0.00000 0.00000 0.71075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79266 *10**21 V / m**2 V20 TOT/SRF= -2.41851 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39633 0.00000 0.00000 1.39633 0.00000 0.00000 0.00000 1.39633 0.00000 0.00000 1.39633 0.00000 0.00000 0.00000 -2.79266 0.00000 0.00000 -2.79266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83106 *10**21 V / m**2 V20 TOT/SRF= -1.58575 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91553 0.00000 0.00000 0.91553 0.00000 0.00000 0.00000 0.91553 0.00000 0.00000 0.91553 0.00000 0.00000 0.00000 -1.83106 0.00000 0.00000 -1.83106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.917 0.000 0.000 780.917 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.131 0.000 0.000 -142.131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638025E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638025E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :DEN : DENSITY INTEGRALS = -11403.545854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45166 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45166 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835504 -3.4835504 -3.4788418 -3.4788418 -3.4730967 :EIG00006: -3.4720812 -2.0988174 -2.0987507 -2.0978985 -2.0978700 :EIG00011: -2.0977724 -2.0977724 -2.0977186 -2.0977186 -2.0965189 :EIG00016: -2.0965114 -2.0872564 -2.0826566 -1.3187960 -1.2844076 :EIG00021: -0.7669211 -0.7669211 -0.7627045 -0.7591795 -0.7591795 :EIG00026: -0.7488854 -0.4059721 -0.3169425 0.0156570 0.0182996 :EIG00031: 0.0182996 0.0391564 0.1086828 0.1086828 0.1356136 :EIG00036: 0.1762618 0.2074225 0.2074225 0.2525447 0.2775246 :EIG00041: 0.2775246 0.3559353 0.3927619 0.3950987 0.4223590 :EIG00046: 0.4223590 0.4389843 0.5192306 0.6255838 0.6255838 :EIG00051: 0.6770978 0.6781868 0.7129051 0.7232794 0.8581676 :EIG00056: 0.8863441 0.9141643 0.9264893 0.9314848 0.9534432 :EIG00061: 0.9534432 0.9553504 0.9752262 0.9752262 1.0668469 :EIG00066: 1.0668469 1.0899969 1.1743890 1.2648434 1.2648434 :EIG00071: 1.2708228 1.3248214 1.4001420 1.4472612 1.4522634 :EIG00076: 1.4522634 1.4640727 1.4640727 1.5429636 1.6150231 :EIG00081: 1.6231813 1.7366679 1.7366679 1.7552224 1.8074383 :EIG00086: 1.8136898 1.8136898 1.8223216 1.8752987 1.9959579 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200640 0.240834 2.00000000 :BAN00039: 39 0.215588 0.297527 2.00000000 :BAN00040: 40 0.234440 0.297527 2.00000000 :BAN00041: 41 0.267141 0.324542 2.00000000 :BAN00042: 42 0.298334 0.357616 2.00000000 :BAN00043: 43 0.304966 0.395097 2.00000000 :BAN00044: 44 0.304966 0.399598 2.00000000 :BAN00045: 45 0.357532 0.422537 1.93168489 :BAN00046: 46 0.358730 0.422537 1.90214725 :BAN00047: 47 0.379257 0.521368 0.08625640 :BAN00048: 48 0.379257 0.534139 0.07990449 :BAN00049: 49 0.464564 0.625584 0.00000000 :BAN00050: 50 0.464564 0.625584 0.00000000 :BAN00051: 51 0.662040 0.781361 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.839943 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735597 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808485 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616755 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156358495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378763876 Ry :2S 001: 2S -59.303306302 Ry :2PP001: 2P* -51.005494634 Ry :2P 001: 2P -50.088073853 Ry :3S 001: 3S -5.971953765 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.022 0.000 0.000 -605.022 :1S 002: 1S -860.201262207 Ry :2S 002: 2S -108.334353357 Ry :2PP002: 2P* -96.690811680 Ry :2P 002: 2P -94.003539742 Ry :3S 002: 3S -13.091681349 Ry :3PP002: 3P* -9.180652466 Ry :3P 002: 3P -8.811613041 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.848 0.000 0.000 143.848 :1S 003: 1S -1169.979360337 Ry :2S 003: 2S -157.590167887 Ry :2PP003: 2P* -143.328405324 Ry :2P 003: 2P -138.300397779 Ry :3S 003: 3S -23.588864799 Ry :3PP003: 3P* -18.410086440 Ry :3P 003: 3P -17.639318301 Ry :3DD003: 3D* -8.552491419 Ry :3D 003: 3D -8.417995568 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733408418 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947637 0.000000 14883.122327 14889.069964 :RTO002: 2 38.932276 0.000000 34991.547703 35030.479980 :RTO003: 3 135.807991 0.000000 59854.015139 59989.823130 :RTO004: 4 23.398992 0.000000 439.210894 462.609886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172916 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379184 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379474 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000234 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000168 :DIS : CHARGE DISTANCE ( 0.0006036 for atom 1 spin 1) 0.0002427 :BIG check (qbig,qrms,qtot) 0.201D-03 0.243D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001414 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002649 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.9975 Expected 0.0038 Next 0.0035 All 0.9972 :INFO : Bounds 0.100D+00 0.200D+00 0.289D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 0.997 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.346D-02 :DIRP : |BROYD|= 0.813D-05 |PRATT|= 0.200D-03 ANGLE= 44.9 DEGREES :DIRB : |BROYD|= 0.461D-04 |PRATT|= 0.113D-02 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379472 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.895 0.000 0.000 175.895 partial forces :FOR003: 3.ATOM 1.717 0.000 0.000 1.717 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.895 partial forces :FCA003: 3.ATOM 0.000 0.000 1.717 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.717000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40768E+00 :EFG001: EFG = 0.71086 *10**21 V / m**2 V20 TOT/SRF= 0.61562 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35543 0.00000 0.00000 -0.35543 0.00000 0.00000 0.00000 -0.35543 0.00000 0.00000 -0.35543 0.00000 0.00000 0.00000 0.71086 0.00000 0.00000 0.71086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79262 *10**21 V / m**2 V20 TOT/SRF= -2.41848 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39631 0.00000 0.00000 1.39631 0.00000 0.00000 0.00000 1.39631 0.00000 0.00000 1.39631 0.00000 0.00000 0.00000 -2.79262 0.00000 0.00000 -2.79262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83105 *10**21 V / m**2 V20 TOT/SRF= -1.58574 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91553 0.00000 0.00000 0.91553 0.00000 0.00000 0.00000 0.91553 0.00000 0.00000 0.91553 0.00000 0.00000 0.00000 -1.83105 0.00000 0.00000 -1.83105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68010 *10**21 V / m**2 V20 TOT/SRF= 1.45501 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 -0.84005 0.00000 0.00000 -0.84005 0.00000 0.00000 0.00000 1.68010 0.00000 0.00000 1.68010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.890 0.000 0.000 780.890 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.122 0.000 0.000 -142.122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3429167E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638028E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638028E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :DEN : DENSITY INTEGRALS = -11403.545839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45165 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21488 -0.45165 -0.76322 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835496 -3.4835496 -3.4788410 -3.4788410 -3.4730962 :EIG00006: -3.4720808 -2.0988167 -2.0987501 -2.0978979 -2.0978694 :EIG00011: -2.0977718 -2.0977718 -2.0977180 -2.0977180 -2.0965183 :EIG00016: -2.0965108 -2.0872571 -2.0826572 -1.3187969 -1.2844085 :EIG00021: -0.7669218 -0.7669218 -0.7627051 -0.7591801 -0.7591801 :EIG00026: -0.7488859 -0.4059713 -0.3169419 0.0156562 0.0182988 :EIG00031: 0.0182988 0.0391556 0.1086820 0.1086820 0.1356141 :EIG00036: 0.1762626 0.2074232 0.2074232 0.2525458 0.2775254 :EIG00041: 0.2775254 0.3559359 0.3927623 0.3950997 0.4223598 :EIG00046: 0.4223598 0.4389852 0.5192307 0.6255843 0.6255843 :EIG00051: 0.6770977 0.6781870 0.7129051 0.7232802 0.8581674 :EIG00056: 0.8863435 0.9141640 0.9264888 0.9314851 0.9534434 :EIG00061: 0.9534434 0.9553501 0.9752261 0.9752261 1.0668468 :EIG00066: 1.0668468 1.0899969 1.1743890 1.2648434 1.2648434 :EIG00071: 1.2708230 1.3248211 1.4001425 1.4472617 1.4522637 :EIG00076: 1.4522637 1.4640726 1.4640726 1.5429643 1.6150232 :EIG00081: 1.6231813 1.7366680 1.7366680 1.7552222 1.8074383 :EIG00086: 1.8136900 1.8136900 1.8223214 1.8752989 1.9959578 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200641 0.240835 2.00000000 :BAN00039: 39 0.215589 0.297527 2.00000000 :BAN00040: 40 0.234441 0.297527 2.00000000 :BAN00041: 41 0.267142 0.324543 2.00000000 :BAN00042: 42 0.298335 0.357617 2.00000000 :BAN00043: 43 0.304967 0.395098 2.00000000 :BAN00044: 44 0.304967 0.399599 2.00000000 :BAN00045: 45 0.357532 0.422538 1.93168244 :BAN00046: 46 0.358731 0.422538 1.90214412 :BAN00047: 47 0.379258 0.521368 0.08625457 :BAN00048: 48 0.379258 0.534139 0.07990291 :BAN00049: 49 0.464565 0.625584 0.00000000 :BAN00050: 50 0.464565 0.625584 0.00000000 :BAN00051: 51 0.662040 0.781361 0.00000000 :BAN00052: 52 0.678187 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835221 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50303 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4343 6.1904 0.0269 2.1228 4.3115 0.0000 1.3044 1.2688 1.1733 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3706 0.2146 6.1162 0.3393 0.0207 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.839833 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611210.0155 0.0104 0.5466 1.0646 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.5995 0.2171 0.0566 0.3256 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.735621 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808502 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3888 0.0556 0.0098 0.1708 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616748 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156340456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378763914 Ry :2S 001: 2S -59.303306160 Ry :2PP001: 2P* -51.005494520 Ry :2P 001: 2P -50.088073737 Ry :3S 001: 3S -5.971953108 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.008 0.000 0.000 -605.008 :1S 002: 1S -860.201261839 Ry :2S 002: 2S -108.334352893 Ry :2PP002: 2P* -96.690811233 Ry :2P 002: 2P -94.003539292 Ry :3S 002: 3S -13.091680736 Ry :3PP002: 3P* -9.180651854 Ry :3P 002: 3P -8.811612427 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.841 0.000 0.000 143.841 :1S 003: 1S -1169.979361437 Ry :2S 003: 2S -157.590168913 Ry :2PP003: 2P* -143.328406364 Ry :2P 003: 2P -138.300398817 Ry :3S 003: 3S -23.588865652 Ry :3PP003: 3P* -18.410087294 Ry :3P 003: 3P -17.639319150 Ry :3DD003: 3D* -8.552492276 Ry :3D 003: 3D -8.417996424 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733409424 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947632 0.000000 14883.122331 14889.069963 :RTO002: 2 38.932267 0.000000 34991.547699 35030.479966 :RTO003: 3 135.807999 0.000000 59854.015146 59989.823145 :RTO004: 4 23.398993 0.000000 439.210894 462.609887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538861 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379189 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379472 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003269 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000229 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0006023 for atom 1 spin 1) 0.0002422 :BIG check (qbig,qrms,qtot) 0.201D-03 0.243D-03 0.242D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15041 DISTAN 0.0001409 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0002639 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 0.9963 Expected 0.0035 Next 0.2100 All 0.9962 :INFO : Bounds 0.101D+00 0.200D+00 0.476D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 0.996 PRED 0.003 NEXT 0.210 :INFO : DMIXM and Projections 0.101D+00 0.210D+00 :DIRP : |BROYD|= 0.190D-02 |PRATT|= 0.247D-03 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.817D-02 |PRATT|= 0.114D-02 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379303 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.882 0.000 0.000 175.882 partial forces :FOR003: 3.ATOM 1.719 0.000 0.000 1.719 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.882 partial forces :FCA003: 3.ATOM 0.000 0.000 1.719 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.719000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40781E+00 :EFG001: EFG = 0.73544 *10**21 V / m**2 V20 TOT/SRF= 0.63691 -0.03327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36772 0.00000 0.00000 -0.36772 0.00000 0.00000 0.00000 -0.36772 0.00000 0.00000 -0.36772 0.00000 0.00000 0.00000 0.73544 0.00000 0.00000 0.73544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.78014 *10**21 V / m**2 V20 TOT/SRF= -2.40767 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39007 0.00000 0.00000 1.39007 0.00000 0.00000 0.00000 1.39007 0.00000 0.00000 1.39007 0.00000 0.00000 0.00000 -2.78014 0.00000 0.00000 -2.78014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.83205 *10**21 V / m**2 V20 TOT/SRF= -1.58660 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91603 0.00000 0.00000 0.91603 0.00000 0.00000 0.00000 0.91603 0.00000 0.00000 0.91603 0.00000 0.00000 0.00000 -1.83205 0.00000 0.00000 -1.83205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68021 *10**21 V / m**2 V20 TOT/SRF= 1.45510 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68021 0.00000 0.00000 1.68021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.064 0.000 0.000 780.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.250 0.000 0.000 -141.250 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027861E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4027861E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638356E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638356E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171113E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171113E-01 :DEN : DENSITY INTEGRALS = -11403.548550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32798 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21471 -0.45144 -0.76327 v5,v5c,v5x -0.36611 0.32798 -0.69410 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833869 -3.4833869 -3.4786782 -3.4786782 -3.4730491 :EIG00006: -3.4720336 -2.0987928 -2.0987261 -2.0978742 -2.0978457 :EIG00011: -2.0977498 -2.0977498 -2.0976959 -2.0976959 -2.0964969 :EIG00016: -2.0964894 -2.0873019 -2.0827016 -1.3188711 -1.2844843 :EIG00021: -0.7669675 -0.7669675 -0.7627433 -0.7592256 -0.7592256 :EIG00026: -0.7489244 -0.4059102 -0.3169046 0.0155983 0.0182267 :EIG00031: 0.0182267 0.0390835 0.1086084 0.1086084 0.1356657 :EIG00036: 0.1763678 0.2075005 0.2075005 0.2527105 0.2775986 :EIG00041: 0.2775986 0.3560109 0.3928141 0.3952829 0.4224469 :EIG00046: 0.4224469 0.4391544 0.5192517 0.6256254 0.6256254 :EIG00051: 0.6771014 0.6782016 0.7128992 0.7233800 0.8581529 :EIG00056: 0.8863001 0.9141381 0.9264502 0.9315256 0.9534701 :EIG00061: 0.9534701 0.9553295 0.9752216 0.9752216 1.0668402 :EIG00066: 1.0668402 1.0900002 1.1744031 1.2648456 1.2648456 :EIG00071: 1.2708441 1.3248038 1.4001947 1.4472987 1.4523095 :EIG00076: 1.4523095 1.4640619 1.4640619 1.5430356 1.6150423 :EIG00081: 1.6231911 1.7366811 1.7366811 1.7552144 1.8074367 :EIG00086: 1.8137026 1.8137026 1.8223122 1.8753203 1.9959547 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200730 0.240902 2.00000000 :BAN00039: 39 0.215668 0.297614 2.00000000 :BAN00040: 40 0.234524 0.297614 2.00000000 :BAN00041: 41 0.267225 0.324679 2.00000000 :BAN00042: 42 0.298448 0.357693 2.00000000 :BAN00043: 43 0.305011 0.395281 2.00000000 :BAN00044: 44 0.305011 0.399647 2.00000000 :BAN00045: 45 0.357614 0.422625 1.93167355 :BAN00046: 46 0.358810 0.422625 1.90214861 :BAN00047: 47 0.379353 0.521427 0.08628014 :BAN00048: 48 0.379353 0.534188 0.07989771 :BAN00049: 49 0.464689 0.625625 0.00000000 :BAN00050: 50 0.464689 0.625625 0.00000000 :BAN00051: 51 0.662025 0.781381 0.00000000 :BAN00052: 52 0.678202 0.807584 0.00000000 :BAN00053: 53 0.712899 0.835248 0.00000000 Energy to separate low and high energystates: -0.04897 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90468 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4343 6.1898 0.0269 2.1228 4.3115 0.0000 1.3045 1.2682 1.1731 2.4440 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1846 0.3706 0.2147 6.1156 0.3394 0.0207 0.2569 :VZZ001: EFG INSIDE SPHERE 1 = 0.805115 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0155 0.0104 0.5467 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1976 1.5997 0.2171 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.739293 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.810269 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496696 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1752 5.3888 0.0555 0.0098 0.1708 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616105 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153821384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6297838297 = 26.237376192 sum_i Sigma_oo(i)*n(i)/2= 82.3172944229 *n/2= 82.3051673262 :EORB -0.6872687579 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378701860 Ry :2S 001: 2S -59.303224657 Ry :2PP001: 2P* -51.005415907 Ry :2P 001: 2P -50.087994859 Ry :3S 001: 3S -5.971830387 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.697 0.000 0.000 -604.697 :1S 002: 1S -860.201222020 Ry :2S 002: 2S -108.334311304 Ry :2PP002: 2P* -96.690769296 Ry :2P 002: 2P -94.003497400 Ry :3S 002: 3S -13.091658014 Ry :3PP002: 3P* -9.180629283 Ry :3P 002: 3P -8.811590225 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.193 0.000 0.000 143.193 :1S 003: 1S -1169.979399398 Ry :2S 003: 2S -157.590209391 Ry :2PP003: 2P* -143.328446234 Ry :2P 003: 2P -138.300438784 Ry :3S 003: 3S -23.588912883 Ry :3PP003: 3P* -18.410134393 Ry :3P 003: 3P -17.639366351 Ry :3DD003: 3D* -8.552539016 Ry :3D 003: 3D -8.418043200 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733503957 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946961 0.000000 14883.121820 14889.068781 :RTO002: 2 38.932446 0.000000 34991.547439 35030.479885 :RTO003: 3 135.808605 0.000000 59854.014612 59989.823217 :RTO004: 4 23.399099 0.000000 439.210924 462.610023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1854308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532169 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175037 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379745 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379303 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000521 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000356 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0001243 for atom 1 spin 1) 0.0000604 :BIG check (qbig,qrms,qtot) 0.414D-04 0.504D-04 0.604D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15105 DISTAN 0.0000633 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000440 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 0.3390 Expected 0.2100 Next 0.9574 All 0.1862 :INFO : Bounds 0.200D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 0.339 PRED 0.210 NEXT 0.957 :INFO : DMIXM and Projections 0.104D+00 0.957D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.106D-03 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.478D-03 |PRATT|= 0.220D-03 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531733 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175446 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379342 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.723048 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.367 0.000 0.000 175.367 partial forces :FOR003: 3.ATOM 1.943 0.000 0.000 1.943 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.367 partial forces :FCA003: 3.ATOM 0.000 0.000 1.943 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.367000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.943000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.73782 *10**21 V / m**2 V20 TOT/SRF= 0.63897 -0.03328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36891 0.00000 0.00000 -0.36891 0.00000 0.00000 0.00000 -0.36891 0.00000 0.00000 -0.36891 0.00000 0.00000 0.00000 0.73782 0.00000 0.00000 0.73782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77841 *10**21 V / m**2 V20 TOT/SRF= -2.40617 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38920 0.00000 0.00000 1.38920 0.00000 0.00000 0.00000 1.38920 0.00000 0.00000 1.38920 0.00000 0.00000 0.00000 -2.77841 0.00000 0.00000 -2.77841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83275 *10**21 V / m**2 V20 TOT/SRF= -1.58721 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91637 0.00000 0.00000 0.91637 0.00000 0.00000 0.00000 0.91637 0.00000 0.00000 0.91637 0.00000 0.00000 0.00000 -1.83275 0.00000 0.00000 -1.83275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45508 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.075 0.000 0.000 780.075 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.495 0.000 0.000 -141.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434222E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434222E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638317E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638317E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171105E-01 :DEN : DENSITY INTEGRALS = -11403.548081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45145 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45145 -0.76327 v5,v5c,v5x -0.36610 0.32800 -0.69410 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833881 -3.4833881 -3.4786794 -3.4786794 -3.4730557 :EIG00006: -3.4720402 -2.0988082 -2.0987415 -2.0978897 -2.0978612 :EIG00011: -2.0977658 -2.0977658 -2.0977120 -2.0977120 -2.0965132 :EIG00016: -2.0965056 -2.0872949 -2.0826947 -1.3188596 -1.2844725 :EIG00021: -0.7669610 -0.7669610 -0.7627365 -0.7592191 -0.7592191 :EIG00026: -0.7489175 -0.4059193 -0.3169131 0.0156073 0.0182378 :EIG00031: 0.0182378 0.0390942 0.1086199 0.1086199 0.1356591 :EIG00036: 0.1763638 0.2074941 0.2074941 0.2527068 0.2775911 :EIG00041: 0.2775911 0.3560060 0.3928097 0.3952813 0.4224410 :EIG00046: 0.4224410 0.4391525 0.5192493 0.6256199 0.6256199 :EIG00051: 0.6771011 0.6781991 0.7128994 0.7233766 0.8581551 :EIG00056: 0.8863051 0.9141389 0.9264543 0.9315230 0.9534688 :EIG00061: 0.9534688 0.9553326 0.9752234 0.9752234 1.0668410 :EIG00066: 1.0668410 1.0900002 1.1744043 1.2648448 1.2648448 :EIG00071: 1.2708398 1.3248054 1.4001906 1.4472933 1.4523067 :EIG00076: 1.4523067 1.4640628 1.4640628 1.5430297 1.6150420 :EIG00081: 1.6231921 1.7366805 1.7366805 1.7552182 1.8074369 :EIG00086: 1.8137004 1.8137004 1.8223135 1.8753174 1.9959546 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200724 0.240896 2.00000000 :BAN00039: 39 0.215662 0.297607 2.00000000 :BAN00040: 40 0.234518 0.297607 2.00000000 :BAN00041: 41 0.267218 0.324675 2.00000000 :BAN00042: 42 0.298443 0.357689 2.00000000 :BAN00043: 43 0.305006 0.395279 2.00000000 :BAN00044: 44 0.305006 0.399643 2.00000000 :BAN00045: 45 0.357609 0.422619 1.93167781 :BAN00046: 46 0.358805 0.422619 1.90215390 :BAN00047: 47 0.379348 0.521423 0.08627722 :BAN00048: 48 0.379348 0.534185 0.07989389 :BAN00049: 49 0.464685 0.625620 0.00000000 :BAN00050: 50 0.464685 0.625620 0.00000000 :BAN00051: 51 0.662026 0.781379 0.00000000 :BAN00052: 52 0.678199 0.807582 0.00000000 :BAN00053: 53 0.712899 0.835247 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90467 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1887 0.0269 2.1229 4.3116 0.0000 1.3030 1.2678 1.1707 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1846 0.3708 0.2148 6.1145 0.3395 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.721395 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3260 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767825 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538178 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807510 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615847 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153487939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378705440 Ry :2S 001: 2S -59.303226414 Ry :2PP001: 2P* -51.005417868 Ry :2P 001: 2P -50.087996803 Ry :3S 001: 3S -5.971833018 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.675 0.000 0.000 -604.675 :1S 002: 1S -860.201244855 Ry :2S 002: 2S -108.334332464 Ry :2PP002: 2P* -96.690790782 Ry :2P 002: 2P -94.003518843 Ry :3S 002: 3S -13.091674315 Ry :3PP002: 3P* -9.180645525 Ry :3P 002: 3P -8.811606369 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.384 0.000 0.000 143.384 :1S 003: 1S -1169.979391601 Ry :2S 003: 2S -157.590201490 Ry :2PP003: 2P* -143.328438367 Ry :2P 003: 2P -138.300430912 Ry :3S 003: 3S -23.588904633 Ry :3PP003: 3P* -18.410126156 Ry :3P 003: 3P -17.639358114 Ry :3DD003: 3D* -8.552530820 Ry :3D 003: 3D -8.418035004 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733488898 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947725 0.000000 14883.121856 14889.069581 :RTO002: 2 38.930825 0.000000 34991.547608 35030.478434 :RTO003: 3 135.808635 0.000000 59854.014632 59989.823268 :RTO004: 4 23.399105 0.000000 439.210919 462.610024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380155 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531733 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175446 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379342 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005886 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002818 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000639 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000382 :DIS : CHARGE DISTANCE ( 0.0005886 for atom 1 spin 1) 0.0002431 :BIG check (qbig,qrms,qtot) 0.196D-03 0.232D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15103 DISTAN 0.0001454 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002446 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 4.2562 Expected 0.9574 Next 0.1320 All 5.0045 :INFO : Bounds 0.522D-01 0.200D+00 0.758D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.117 RED 4.256 PRED 0.957 NEXT 0.132 :INFO : DMIXM and Projections 0.522D-01 0.132D+00 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.121D-03 ANGLE= 71.3 DEGREES :DIRB : |BROYD|= 0.670D-03 |PRATT|= 0.549D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893774 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531630 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175546 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379340 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.400 0.000 0.000 175.400 partial forces :FOR003: 3.ATOM 1.889 0.000 0.000 1.889 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.400 partial forces :FCA003: 3.ATOM 0.000 0.000 1.889 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.400000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.889000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40779E+00 :EFG001: EFG = 0.73500 *10**21 V / m**2 V20 TOT/SRF= 0.63653 -0.03329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36750 0.00000 0.00000 -0.36750 0.00000 0.00000 0.00000 -0.36750 0.00000 0.00000 -0.36750 0.00000 0.00000 0.00000 0.73500 0.00000 0.00000 0.73500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.78001 *10**21 V / m**2 V20 TOT/SRF= -2.40756 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39001 0.00000 0.00000 1.39001 0.00000 0.00000 0.00000 1.39001 0.00000 0.00000 1.39001 0.00000 0.00000 0.00000 -2.78001 0.00000 0.00000 -2.78001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83235 *10**21 V / m**2 V20 TOT/SRF= -1.58686 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91617 0.00000 0.00000 0.91617 0.00000 0.00000 0.00000 0.91617 0.00000 0.00000 0.91617 0.00000 0.00000 0.00000 -1.83235 0.00000 0.00000 -1.83235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68018 *10**21 V / m**2 V20 TOT/SRF= 1.45508 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68018 0.00000 0.00000 1.68018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.154 0.000 0.000 780.154 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.451 0.000 0.000 -141.451 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028000E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638313E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638313E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :DEN : DENSITY INTEGRALS = -11403.547885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45146 0.32800 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21473 -0.45146 -0.76326 v5,v5c,v5x -0.36610 0.32800 -0.69410 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834031 -3.4834031 -3.4786944 -3.4786944 -3.4730598 :EIG00006: -3.4720444 -2.0988038 -2.0987372 -2.0978853 -2.0978567 :EIG00011: -2.0977610 -2.0977610 -2.0977072 -2.0977072 -2.0965082 :EIG00016: -2.0965007 -2.0872943 -2.0826941 -1.3188588 -1.2844717 :EIG00021: -0.7669601 -0.7669601 -0.7627363 -0.7592182 -0.7592182 :EIG00026: -0.7489173 -0.4059204 -0.3169127 0.0156079 0.0182386 :EIG00031: 0.0182386 0.0390952 0.1086206 0.1086206 0.1356573 :EIG00036: 0.1763565 0.2074894 0.2074894 0.2526936 0.2775876 :EIG00041: 0.2775876 0.3560002 0.3928058 0.3952656 0.4224350 :EIG00046: 0.4224350 0.4391375 0.5192483 0.6256178 0.6256178 :EIG00051: 0.6771005 0.6781990 0.7128997 0.7233695 0.8581553 :EIG00056: 0.8863063 0.9141404 0.9264556 0.9315205 0.9534672 :EIG00061: 0.9534672 0.9553327 0.9752230 0.9752230 1.0668411 :EIG00066: 1.0668411 1.0899997 1.1744026 1.2648448 1.2648448 :EIG00071: 1.2708397 1.3248061 1.4001877 1.4472926 1.4523040 :EIG00076: 1.4523040 1.4640630 1.4640630 1.5430267 1.6150404 :EIG00081: 1.6231910 1.7366797 1.7366797 1.7552168 1.8074369 :EIG00086: 1.8137001 1.8137001 1.8223135 1.8753168 1.9959547 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200719 0.240893 2.00000000 :BAN00039: 39 0.215657 0.297603 2.00000000 :BAN00040: 40 0.234513 0.297603 2.00000000 :BAN00041: 41 0.267213 0.324664 2.00000000 :BAN00042: 42 0.298435 0.357683 2.00000000 :BAN00043: 43 0.305003 0.395264 2.00000000 :BAN00044: 44 0.305003 0.399639 2.00000000 :BAN00045: 45 0.357602 0.422613 1.93167818 :BAN00046: 46 0.358799 0.422613 1.90215212 :BAN00047: 47 0.379340 0.521419 0.08627560 :BAN00048: 48 0.379340 0.534181 0.07989410 :BAN00049: 49 0.464675 0.625618 0.00000000 :BAN00050: 50 0.464675 0.625618 0.00000000 :BAN00051: 51 0.662027 0.781378 0.00000000 :BAN00052: 52 0.678199 0.807581 0.00000000 :BAN00053: 53 0.712900 0.835245 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1888 0.0269 2.1229 4.3116 0.0000 1.3030 1.2679 1.1707 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1846 0.3708 0.2148 6.1146 0.3395 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.724663 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3260 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767374 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538175 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807394 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615858 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153661820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378714306 Ry :2S 001: 2S -59.303237238 Ry :2PP001: 2P* -51.005428453 Ry :2P 001: 2P -50.088007409 Ry :3S 001: 3S -5.971844580 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.724 0.000 0.000 -604.724 :1S 002: 1S -860.201238182 Ry :2S 002: 2S -108.334326615 Ry :2PP002: 2P* -96.690784813 Ry :2P 002: 2P -94.003512889 Ry :3S 002: 3S -13.091669460 Ry :3PP002: 3P* -9.180640685 Ry :3P 002: 3P -8.811601549 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.347 0.000 0.000 143.347 :1S 003: 1S -1169.979391570 Ry :2S 003: 2S -157.590201370 Ry :2PP003: 2P* -143.328438266 Ry :2P 003: 2P -138.300430807 Ry :3S 003: 3S -23.588904320 Ry :3PP003: 3P* -18.410125845 Ry :3P 003: 3P -17.639357798 Ry :3DD003: 3D* -8.552530511 Ry :3D 003: 3D -8.418034694 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733488297 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947769 0.000000 14883.121913 14889.069682 :RTO002: 2 38.930738 0.000000 34991.547540 35030.478278 :RTO003: 3 135.808616 0.000000 59854.014656 59989.823271 :RTO004: 4 23.399105 0.000000 439.210919 462.610024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1862984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177855 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380121 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967107 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893774 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531630 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175546 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379340 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005251 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000612 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000381 :DIS : CHARGE DISTANCE ( 0.0005251 for atom 1 spin 1) 0.0002182 :BIG check (qbig,qrms,qtot) 0.175D-03 0.207D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15099 DISTAN 0.0001418 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002280 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.9539 Expected 0.1320 Next 0.1198 All 0.9344 :INFO : Bounds 0.559D-01 0.200D+00 0.835D+00 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.085 RED 0.954 PRED 0.132 NEXT 0.120 :INFO : DMIXM and Projections 0.559D-01 0.120D+00 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.125D-03 ANGLE= 105.1 DEGREES :DIRB : |BROYD|= 0.446D-03 |PRATT|= 0.549D-03 ANGLE= 143.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175477 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379381 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726089 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.430 0.000 0.000 175.430 partial forces :FOR003: 3.ATOM 1.896 0.000 0.000 1.896 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.430 partial forces :FCA003: 3.ATOM 0.000 0.000 1.896 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.430000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.896000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.73772 *10**21 V / m**2 V20 TOT/SRF= 0.63888 -0.03330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36886 0.00000 0.00000 -0.36886 0.00000 0.00000 0.00000 -0.36886 0.00000 0.00000 -0.36886 0.00000 0.00000 0.00000 0.73772 0.00000 0.00000 0.73772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77810 *10**21 V / m**2 V20 TOT/SRF= -2.40590 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38905 0.00000 0.00000 1.38905 0.00000 0.00000 0.00000 1.38905 0.00000 0.00000 1.38905 0.00000 0.00000 0.00000 -2.77810 0.00000 0.00000 -2.77810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83328 *10**21 V / m**2 V20 TOT/SRF= -1.58767 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91664 0.00000 0.00000 0.91664 0.00000 0.00000 0.00000 0.91664 0.00000 0.00000 0.91664 0.00000 0.00000 0.00000 -1.83328 0.00000 0.00000 -1.83328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68017 *10**21 V / m**2 V20 TOT/SRF= 1.45507 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68017 0.00000 0.00000 1.68017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.074 0.000 0.000 780.074 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.742 0.000 0.000 -141.742 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433853E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433853E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638252E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638252E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171098E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171098E-01 :DEN : DENSITY INTEGRALS = -11403.547843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21473 -0.45147 -0.76326 v5,v5c,v5x -0.36608 0.32801 -0.69410 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833960 -3.4833960 -3.4786873 -3.4786873 -3.4730586 :EIG00006: -3.4720432 -2.0988200 -2.0987533 -2.0979016 -2.0978730 :EIG00011: -2.0977780 -2.0977780 -2.0977241 -2.0977241 -2.0965254 :EIG00016: -2.0965179 -2.0872868 -2.0826867 -1.3188462 -1.2844588 :EIG00021: -0.7669532 -0.7669532 -0.7627292 -0.7592114 -0.7592114 :EIG00026: -0.7489101 -0.4059297 -0.3169213 0.0156177 0.0182507 :EIG00031: 0.0182507 0.0391068 0.1086332 0.1086332 0.1356515 :EIG00036: 0.1763544 0.2074862 0.2074862 0.2526955 0.2775821 :EIG00041: 0.2775821 0.3560004 0.3928056 0.3952702 0.4224333 :EIG00046: 0.4224333 0.4391435 0.5192465 0.6256152 0.6256152 :EIG00051: 0.6771014 0.6781963 0.7129001 0.7233680 0.8581576 :EIG00056: 0.8863116 0.9141415 0.9264598 0.9315189 0.9534660 :EIG00061: 0.9534660 0.9553363 0.9752249 0.9752249 1.0668421 :EIG00066: 1.0668421 1.0900002 1.1744039 1.2648443 1.2648443 :EIG00071: 1.2708356 1.3248075 1.4001850 1.4472870 1.4523018 :EIG00076: 1.4523018 1.4640644 1.4640644 1.5430201 1.6150409 :EIG00081: 1.6231920 1.7366791 1.7366791 1.7552218 1.8074369 :EIG00086: 1.8136982 1.8136982 1.8223152 1.8753138 1.9959547 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200714 0.240888 2.00000000 :BAN00039: 39 0.215654 0.297597 2.00000000 :BAN00040: 40 0.234510 0.297597 2.00000000 :BAN00041: 41 0.267209 0.324666 2.00000000 :BAN00042: 42 0.298434 0.357683 2.00000000 :BAN00043: 43 0.305001 0.395268 2.00000000 :BAN00044: 44 0.305001 0.399639 2.00000000 :BAN00045: 45 0.357603 0.422611 1.93167791 :BAN00046: 46 0.358799 0.422611 1.90215454 :BAN00047: 47 0.379341 0.521418 0.08627356 :BAN00048: 48 0.379341 0.534180 0.07989399 :BAN00049: 49 0.464678 0.625615 0.00000000 :BAN00050: 50 0.464678 0.625615 0.00000000 :BAN00051: 51 0.662028 0.781377 0.00000000 :BAN00052: 52 0.678196 0.807579 0.00000000 :BAN00053: 53 0.712900 0.835245 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1887 0.0269 2.1229 4.3116 0.0000 1.3030 1.2678 1.1707 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1846 0.3708 0.2148 6.1146 0.3395 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.722805 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3260 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767860 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538172 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807321 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615953 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153710349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378704333 Ry :2S 001: 2S -59.303225596 Ry :2PP001: 2P* -51.005416923 Ry :2P 001: 2P -50.087995871 Ry :3S 001: 3S -5.971838711 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.630 0.000 0.000 -604.630 :1S 002: 1S -860.201263707 Ry :2S 002: 2S -108.334350399 Ry :2PP002: 2P* -96.690808981 Ry :2P 002: 2P -94.003537006 Ry :3S 002: 3S -13.091686675 Ry :3PP002: 3P* -9.180657830 Ry :3P 002: 3P -8.811618564 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.573 0.000 0.000 143.573 :1S 003: 1S -1169.979384305 Ry :2S 003: 2S -157.590193746 Ry :2PP003: 2P* -143.328430736 Ry :2P 003: 2P -138.300423262 Ry :3S 003: 3S -23.588895630 Ry :3PP003: 3P* -18.410117180 Ry :3P 003: 3P -17.639349121 Ry :3DD003: 3D* -8.552521923 Ry :3D 003: 3D -8.418026101 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733471091 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947788 0.000000 14883.121903 14889.069691 :RTO002: 2 38.930927 0.000000 34991.547779 35030.478706 :RTO003: 3 135.808542 0.000000 59854.014716 59989.823258 :RTO004: 4 23.399084 0.000000 439.210912 462.609996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523977 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380098 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175477 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379381 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002772 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000569 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000293 :DIS : CHARGE DISTANCE ( 0.0005888 for atom 1 spin 1) 0.0002381 :BIG check (qbig,qrms,qtot) 0.196D-03 0.231D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15097 DISTAN 0.0001442 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002458 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 1.0480 Expected 0.1198 Next 0.1112 All 1.0749 :INFO : Bounds 0.520D-01 0.200D+00 0.900D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.066 RED 1.048 PRED 0.120 NEXT 0.111 :INFO : DMIXM and Projections 0.520D-01 0.111D+00 :DIRP : |BROYD|= 0.659D-05 |PRATT|= 0.118D-03 ANGLE= 145.5 DEGREES :DIRB : |BROYD|= 0.255D-04 |PRATT|= 0.549D-03 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175477 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379380 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.444 0.000 0.000 175.444 partial forces :FOR003: 3.ATOM 1.831 0.000 0.000 1.831 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.444 partial forces :FCA003: 3.ATOM 0.000 0.000 1.831 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.831000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40778E+00 :EFG001: EFG = 0.73788 *10**21 V / m**2 V20 TOT/SRF= 0.63902 -0.03330 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36894 0.00000 0.00000 -0.36894 0.00000 0.00000 0.00000 -0.36894 0.00000 0.00000 -0.36894 0.00000 0.00000 0.00000 0.73788 0.00000 0.00000 0.73788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.77804 *10**21 V / m**2 V20 TOT/SRF= -2.40585 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38902 0.00000 0.00000 1.38902 0.00000 0.00000 0.00000 1.38902 0.00000 0.00000 1.38902 0.00000 0.00000 0.00000 -2.77804 0.00000 0.00000 -2.77804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10434E+00 :EFG003: EFG = -1.83330 *10**21 V / m**2 V20 TOT/SRF= -1.58768 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91665 0.00000 0.00000 0.91665 0.00000 0.00000 0.00000 0.91665 0.00000 0.00000 0.91665 0.00000 0.00000 0.00000 -1.83330 0.00000 0.00000 -1.83330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.68018 *10**21 V / m**2 V20 TOT/SRF= 1.45507 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 -0.84009 0.00000 0.00000 -0.84009 0.00000 0.00000 0.00000 1.68018 0.00000 0.00000 1.68018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.059 0.000 0.000 780.059 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.734 0.000 0.000 -141.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028126E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028126E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171098E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171098E-01 :DEN : DENSITY INTEGRALS = -11403.547884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45147 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21473 -0.45147 -0.76326 v5,v5c,v5x -0.36609 0.32801 -0.69410 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4833947 -3.4833947 -3.4786859 -3.4786859 -3.4730580 :EIG00006: -3.4720426 -2.0988195 -2.0987528 -2.0979011 -2.0978725 :EIG00011: -2.0977775 -2.0977775 -2.0977237 -2.0977237 -2.0965249 :EIG00016: -2.0965174 -2.0872872 -2.0826871 -1.3188469 -1.2844595 :EIG00021: -0.7669536 -0.7669536 -0.7627295 -0.7592118 -0.7592118 :EIG00026: -0.7489104 -0.4059291 -0.3169208 0.0156172 0.0182501 :EIG00031: 0.0182501 0.0391062 0.1086326 0.1086326 0.1356519 :EIG00036: 0.1763552 0.2074869 0.2074869 0.2526968 0.2775827 :EIG00041: 0.2775827 0.3560011 0.3928061 0.3952716 0.4224341 :EIG00046: 0.4224341 0.4391449 0.5192467 0.6256156 0.6256156 :EIG00051: 0.6771015 0.6781964 0.7129001 0.7233687 0.8581575 :EIG00056: 0.8863113 0.9141414 0.9264595 0.9315192 0.9534662 :EIG00061: 0.9534662 0.9553362 0.9752248 0.9752248 1.0668420 :EIG00066: 1.0668420 1.0900002 1.1744040 1.2648443 1.2648443 :EIG00071: 1.2708358 1.3248073 1.4001854 1.4472873 1.4523021 :EIG00076: 1.4523021 1.4640643 1.4640643 1.5430206 1.6150410 :EIG00081: 1.6231920 1.7366792 1.7366792 1.7552217 1.8074368 :EIG00086: 1.8136984 1.8136984 1.8223152 1.8753139 1.9959547 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200715 0.240889 2.00000000 :BAN00039: 39 0.215654 0.297598 2.00000000 :BAN00040: 40 0.234511 0.297598 2.00000000 :BAN00041: 41 0.267209 0.324667 2.00000000 :BAN00042: 42 0.298435 0.357684 2.00000000 :BAN00043: 43 0.305001 0.395270 2.00000000 :BAN00044: 44 0.305001 0.399639 2.00000000 :BAN00045: 45 0.357603 0.422612 1.93167763 :BAN00046: 46 0.358800 0.422612 1.90215436 :BAN00047: 47 0.379342 0.521419 0.08627384 :BAN00048: 48 0.379342 0.534180 0.07989418 :BAN00049: 49 0.464679 0.625616 0.00000000 :BAN00050: 50 0.464679 0.625616 0.00000000 :BAN00051: 51 0.662028 0.781377 0.00000000 :BAN00052: 52 0.678196 0.807579 0.00000000 :BAN00053: 53 0.712900 0.835245 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90466 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50329 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1887 0.0269 2.1229 4.3116 0.0000 1.3030 1.2678 1.1707 2.4473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1846 0.3708 0.2148 6.1146 0.3395 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.722615 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3260 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767894 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807329 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615947 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.153683014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378703573 Ry :2S 001: 2S -59.303224659 Ry :2PP001: 2P* -51.005416009 Ry :2P 001: 2P -50.087994955 Ry :3S 001: 3S -5.971837614 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.621 0.000 0.000 -604.621 :1S 002: 1S -860.201263120 Ry :2S 002: 2S -108.334349841 Ry :2PP002: 2P* -96.690808418 Ry :2P 002: 2P -94.003536444 Ry :3S 002: 3S -13.091686180 Ry :3PP002: 3P* -9.180657337 Ry :3P 002: 3P -8.811618073 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.567 0.000 0.000 143.567 :1S 003: 1S -1169.979384737 Ry :2S 003: 2S -157.590194175 Ry :2PP003: 2P* -143.328431165 Ry :2P 003: 2P -138.300423691 Ry :3S 003: 3S -23.588896046 Ry :3PP003: 3P* -18.410117596 Ry :3P 003: 3P -17.639349537 Ry :3DD003: 3D* -8.552522338 Ry :3D 003: 3D -8.418026516 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733471885 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947784 0.000000 14883.121906 14889.069690 :RTO002: 2 38.930922 0.000000 34991.547778 35030.478700 :RTO003: 3 135.808548 0.000000 59854.014716 59989.823264 :RTO004: 4 23.399085 0.000000 439.210912 462.609997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1863656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0523921 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380103 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893598 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175477 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379380 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002784 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000574 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000298 :DIS : CHARGE DISTANCE ( 0.0005935 for atom 1 spin 1) 0.0002398 :BIG check (qbig,qrms,qtot) 0.198D-03 0.233D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15098 DISTAN 0.0001447 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002470 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 1.0040 Expected 0.1112 Next 0.0757 All 1.0047 :INFO : Bounds 0.518D-01 0.200D+00 0.132D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.048 RED 1.004 PRED 0.111 NEXT 0.076 :INFO : DMIXM and Projections 0.518D-01 0.757D-01 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.117D-03 ANGLE= 42.0 DEGREES :DIRB : |BROYD|= 0.575D-03 |PRATT|= 0.548D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893484 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175405 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379463 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.438 0.000 0.000 175.438 partial forces :FOR003: 3.ATOM 1.833 0.000 0.000 1.833 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.438 partial forces :FCA003: 3.ATOM 0.000 0.000 1.833 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.833000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.73546 *10**21 V / m**2 V20 TOT/SRF= 0.63692 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36773 0.00000 0.00000 -0.36773 0.00000 0.00000 0.00000 -0.36773 0.00000 0.00000 -0.36773 0.00000 0.00000 0.00000 0.73546 0.00000 0.00000 0.73546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.77782 *10**21 V / m**2 V20 TOT/SRF= -2.40566 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38891 0.00000 0.00000 1.38891 0.00000 0.00000 0.00000 1.38891 0.00000 0.00000 1.38891 0.00000 0.00000 0.00000 -2.77782 0.00000 0.00000 -2.77782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83369 *10**21 V / m**2 V20 TOT/SRF= -1.58802 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91685 0.00000 0.00000 0.91685 0.00000 0.00000 0.00000 0.91685 0.00000 0.00000 0.91685 0.00000 0.00000 0.00000 -1.83369 0.00000 0.00000 -1.83369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68006 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68006 0.00000 0.00000 1.68006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.395 0.000 0.000 780.395 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.249 0.000 0.000 -142.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4028808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434125E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434125E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638213E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638213E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171094E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171094E-01 :DEN : DENSITY INTEGRALS = -11403.546750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45152 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21477 -0.45152 -0.76325 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834233 -3.4834233 -3.4787145 -3.4787145 -3.4730705 :EIG00006: -3.4720550 -2.0988512 -2.0987845 -2.0979328 -2.0979043 :EIG00011: -2.0978096 -2.0978096 -2.0977558 -2.0977558 -2.0965571 :EIG00016: -2.0965496 -2.0872691 -2.0826691 -1.3188163 -1.2844281 :EIG00021: -0.7669361 -0.7669361 -0.7627126 -0.7591944 -0.7591944 :EIG00026: -0.7488934 -0.4059542 -0.3169418 0.0156411 0.0182797 :EIG00031: 0.0182797 0.0391351 0.1086630 0.1086630 0.1356338 :EIG00036: 0.1763320 0.2074654 0.2074654 0.2526625 0.2775593 :EIG00041: 0.2775593 0.3559848 0.3927935 0.3952396 0.4224126 :EIG00046: 0.4224126 0.4391120 0.5192397 0.6256008 0.6256008 :EIG00051: 0.6771011 0.6781906 0.7129015 0.7233485 0.8581640 :EIG00056: 0.8863259 0.9141465 0.9264718 0.9315093 0.9534599 :EIG00061: 0.9534599 0.9553443 0.9752286 0.9752286 1.0668443 :EIG00066: 1.0668443 1.0900005 1.1744041 1.2648425 1.2648425 :EIG00071: 1.2708256 1.3248132 1.4001700 1.4472726 1.4522913 :EIG00076: 1.4522913 1.4640674 1.4640674 1.5430023 1.6150371 :EIG00081: 1.6231928 1.7366769 1.7366769 1.7552287 1.8074382 :EIG00086: 1.8136925 1.8136925 1.8223189 1.8753084 1.9959554 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200692 0.240868 2.00000000 :BAN00039: 39 0.215632 0.297574 2.00000000 :BAN00040: 40 0.234489 0.297574 2.00000000 :BAN00041: 41 0.267185 0.324638 2.00000000 :BAN00042: 42 0.298410 0.357667 2.00000000 :BAN00043: 43 0.304987 0.395238 2.00000000 :BAN00044: 44 0.304987 0.399627 2.00000000 :BAN00045: 45 0.357585 0.422590 1.93168315 :BAN00046: 46 0.358781 0.422590 1.90216092 :BAN00047: 47 0.379321 0.521404 0.08626459 :BAN00048: 48 0.379321 0.534168 0.07989133 :BAN00049: 49 0.464653 0.625601 0.00000000 :BAN00050: 50 0.464653 0.625601 0.00000000 :BAN00051: 51 0.662032 0.781373 0.00000000 :BAN00052: 52 0.678191 0.807574 0.00000000 :BAN00053: 53 0.712901 0.835239 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90464 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053365 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1888 0.0269 2.1229 4.3116 0.0000 1.3029 1.2679 1.1707 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4389 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2148 6.1146 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.727033 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767581 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538157 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.807225 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496684 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616220 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154487668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378708883 Ry :2S 001: 2S -59.303234474 Ry :2PP001: 2P* -51.005425091 Ry :2P 001: 2P -50.088004105 Ry :3S 001: 3S -5.971860084 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.781 0.000 0.000 -604.781 :1S 002: 1S -860.201307070 Ry :2S 002: 2S -108.334391098 Ry :2PP002: 2P* -96.690850215 Ry :2P 002: 2P -94.003578169 Ry :3S 002: 3S -13.091718965 Ry :3PP002: 3P* -9.180690002 Ry :3P 002: 3P -8.811650561 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.972 0.000 0.000 143.972 :1S 003: 1S -1169.979365628 Ry :2S 003: 2S -157.590174697 Ry :2PP003: 2P* -143.328411783 Ry :2P 003: 2P -138.300404294 Ry :3S 003: 3S -23.588875699 Ry :3PP003: 3P* -18.410097276 Ry :3P 003: 3P -17.639329213 Ry :3DD003: 3D* -8.552502100 Ry :3D 003: 3D -8.418006277 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733432265 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947910 0.000000 14883.121751 14889.069661 :RTO002: 2 38.931272 0.000000 34991.548060 35030.479331 :RTO003: 3 135.808335 0.000000 59854.014771 59989.823106 :RTO004: 4 23.399036 0.000000 439.210900 462.609936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1862542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178219 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379948 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893484 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175405 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379463 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000405 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0005459 for atom 1 spin 1) 0.0002189 :BIG check (qbig,qrms,qtot) 0.182D-03 0.217D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15086 DISTAN 0.0001336 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002321 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.9316 Expected 0.0757 Next 0.0798 All 0.9391 :INFO : Bounds 0.551D-01 0.200D+00 0.125D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.033 RED 0.932 PRED 0.076 NEXT 0.080 :INFO : DMIXM and Projections 0.551D-01 0.798D-01 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.115D-03 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.563D-03 |PRATT|= 0.548D-03 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531630 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379473 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.614 0.000 0.000 175.614 partial forces :FOR003: 3.ATOM 1.723 0.000 0.000 1.723 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.614 partial forces :FCA003: 3.ATOM 0.000 0.000 1.723 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.614000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.723000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.73215 *10**21 V / m**2 V20 TOT/SRF= 0.63406 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36607 0.00000 0.00000 -0.36607 0.00000 0.00000 0.00000 -0.36607 0.00000 0.00000 -0.36607 0.00000 0.00000 0.00000 0.73215 0.00000 0.00000 0.73215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.77916 *10**21 V / m**2 V20 TOT/SRF= -2.40683 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38958 0.00000 0.00000 1.38958 0.00000 0.00000 0.00000 1.38958 0.00000 0.00000 1.38958 0.00000 0.00000 0.00000 -2.77916 0.00000 0.00000 -2.77916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83328 *10**21 V / m**2 V20 TOT/SRF= -1.58767 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91664 0.00000 0.00000 0.91664 0.00000 0.00000 0.00000 0.91664 0.00000 0.00000 0.91664 0.00000 0.00000 0.00000 -1.83328 0.00000 0.00000 -1.83328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68003 *10**21 V / m**2 V20 TOT/SRF= 1.45494 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 1.68003 0.00000 0.00000 1.68003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.499 0.000 0.000 780.499 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.227 0.000 0.000 -142.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638237E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171099E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171099E-01 :DEN : DENSITY INTEGRALS = -11403.546501 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45153 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21478 -0.45153 -0.76325 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834364 -3.4834364 -3.4787276 -3.4787276 -3.4730698 :EIG00006: -3.4720543 -2.0988518 -2.0987851 -2.0979334 -2.0979049 :EIG00011: -2.0978100 -2.0978100 -2.0977561 -2.0977561 -2.0965574 :EIG00016: -2.0965498 -2.0872679 -2.0826680 -1.3188148 -1.2844267 :EIG00021: -0.7669350 -0.7669350 -0.7627115 -0.7591932 -0.7591932 :EIG00026: -0.7488923 -0.4059570 -0.3169436 0.0156419 0.0182810 :EIG00031: 0.0182810 0.0391366 0.1086644 0.1086644 0.1356315 :EIG00036: 0.1763250 0.2074617 0.2074617 0.2526495 0.2775558 :EIG00041: 0.2775558 0.3559824 0.3927918 0.3952260 0.4224082 :EIG00046: 0.4224082 0.4390973 0.5192382 0.6255987 0.6255987 :EIG00051: 0.6771007 0.6781900 0.7129016 0.7233428 0.8581646 :EIG00056: 0.8863269 0.9141471 0.9264728 0.9315072 0.9534580 :EIG00061: 0.9534580 0.9553443 0.9752285 0.9752285 1.0668441 :EIG00066: 1.0668441 1.0900006 1.1744028 1.2648417 1.2648417 :EIG00071: 1.2708243 1.3248138 1.4001665 1.4472711 1.4522890 :EIG00076: 1.4522890 1.4640671 1.4640671 1.5430006 1.6150351 :EIG00081: 1.6231921 1.7366762 1.7366762 1.7552274 1.8074383 :EIG00086: 1.8136912 1.8136912 1.8223188 1.8753090 1.9959550 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200686 0.240864 2.00000000 :BAN00039: 39 0.215628 0.297570 2.00000000 :BAN00040: 40 0.234484 0.297570 2.00000000 :BAN00041: 41 0.267181 0.324628 2.00000000 :BAN00042: 42 0.298403 0.357664 2.00000000 :BAN00043: 43 0.304984 0.395224 2.00000000 :BAN00044: 44 0.304984 0.399626 2.00000000 :BAN00045: 45 0.357581 0.422586 1.93173472 :BAN00046: 46 0.358777 0.422586 1.90210734 :BAN00047: 47 0.379316 0.521400 0.08626361 :BAN00048: 48 0.379316 0.534164 0.07989433 :BAN00049: 49 0.464643 0.625599 0.00000000 :BAN00050: 50 0.464643 0.625599 0.00000000 :BAN00051: 51 0.662032 0.781372 0.00000000 :BAN00052: 52 0.678190 0.807574 0.00000000 :BAN00053: 53 0.712902 0.835237 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90464 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1888 0.0269 2.1229 4.3116 0.0000 1.3029 1.2680 1.1708 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1147 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.731152 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767280 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807225 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496683 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616242 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154697150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378710124 Ry :2S 001: 2S -59.303239495 Ry :2PP001: 2P* -51.005429612 Ry :2P 001: 2P -50.088008671 Ry :3S 001: 3S -5.971868639 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.857 0.000 0.000 -604.857 :1S 002: 1S -860.201306325 Ry :2S 002: 2S -108.334390599 Ry :2PP002: 2P* -96.690849660 Ry :2P 002: 2P -94.003577621 Ry :3S 002: 3S -13.091719367 Ry :3PP002: 3P* -9.180690402 Ry :3P 002: 3P -8.811650976 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.958 0.000 0.000 143.958 :1S 003: 1S -1169.979364845 Ry :2S 003: 2S -157.590173790 Ry :2PP003: 2P* -143.328410897 Ry :2P 003: 2P -138.300403404 Ry :3S 003: 3S -23.588874671 Ry :3PP003: 3P* -18.410096249 Ry :3P 003: 3P -17.639328184 Ry :3DD003: 3D* -8.552501071 Ry :3D 003: 3D -8.418005247 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430569 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947942 0.000000 14883.121687 14889.069629 :RTO002: 2 38.931263 0.000000 34991.548012 35030.479275 :RTO003: 3 135.808311 0.000000 59854.014782 59989.823093 :RTO004: 4 23.399034 0.000000 439.210900 462.609934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1862008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379918 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531630 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175444 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379473 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002620 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000371 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0005045 for atom 1 spin 1) 0.0002030 :BIG check (qbig,qrms,qtot) 0.168D-03 0.201D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15079 DISTAN 0.0001253 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002145 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 0.9309 Expected 0.0798 Next 0.0860 All 0.9247 :INFO : Bounds 0.596D-01 0.200D+00 0.116D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.016 RED 0.931 PRED 0.080 NEXT 0.086 :INFO : DMIXM and Projections 0.596D-01 0.860D-01 :DIRP : |BROYD|= 0.315D-04 |PRATT|= 0.116D-03 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.548D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175457 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379476 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.642 0.000 0.000 175.642 partial forces :FOR003: 3.ATOM 1.731 0.000 0.000 1.731 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.642 partial forces :FCA003: 3.ATOM 0.000 0.000 1.731 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.731000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.73147 *10**21 V / m**2 V20 TOT/SRF= 0.63347 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36574 0.00000 0.00000 -0.36574 0.00000 0.00000 0.00000 -0.36574 0.00000 0.00000 -0.36574 0.00000 0.00000 0.00000 0.73147 0.00000 0.00000 0.73147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.77945 *10**21 V / m**2 V20 TOT/SRF= -2.40708 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38973 0.00000 0.00000 1.38973 0.00000 0.00000 0.00000 1.38973 0.00000 0.00000 1.38973 0.00000 0.00000 0.00000 -2.77945 0.00000 0.00000 -2.77945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83321 *10**21 V / m**2 V20 TOT/SRF= -1.58761 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91661 0.00000 0.00000 0.91661 0.00000 0.00000 0.00000 0.91661 0.00000 0.00000 0.91661 0.00000 0.00000 0.00000 -1.83321 0.00000 0.00000 -1.83321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68002 *10**21 V / m**2 V20 TOT/SRF= 1.45494 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 -0.84001 0.00000 0.00000 -0.84001 0.00000 0.00000 0.00000 1.68002 0.00000 0.00000 1.68002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.505 0.000 0.000 780.505 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.213 0.000 0.000 -142.213 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434216E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638241E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171101E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171101E-01 :DEN : DENSITY INTEGRALS = -11403.546456 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45154 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21478 -0.45154 -0.76325 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834389 -3.4834389 -3.4787301 -3.4787301 -3.4730693 :EIG00006: -3.4720539 -2.0988514 -2.0987847 -2.0979330 -2.0979045 :EIG00011: -2.0978095 -2.0978095 -2.0977557 -2.0977557 -2.0965569 :EIG00016: -2.0965493 -2.0872680 -2.0826680 -1.3188151 -1.2844270 :EIG00021: -0.7669350 -0.7669350 -0.7627116 -0.7591933 -0.7591933 :EIG00026: -0.7488924 -0.4059572 -0.3169436 0.0156416 0.0182807 :EIG00031: 0.0182807 0.0391363 0.1086640 0.1086640 0.1356312 :EIG00036: 0.1763238 0.2074612 0.2074612 0.2526471 0.2775554 :EIG00041: 0.2775554 0.3559822 0.3927916 0.3952234 0.4224077 :EIG00046: 0.4224077 0.4390944 0.5192379 0.6255985 0.6255985 :EIG00051: 0.6771006 0.6781900 0.7129016 0.7233419 0.8581646 :EIG00056: 0.8863269 0.9141471 0.9264728 0.9315069 0.9534576 :EIG00061: 0.9534576 0.9553442 0.9752284 0.9752284 1.0668439 :EIG00066: 1.0668439 1.0900006 1.1744024 1.2648414 1.2648414 :EIG00071: 1.2708242 1.3248138 1.4001659 1.4472711 1.4522886 :EIG00076: 1.4522886 1.4640669 1.4640669 1.5430005 1.6150347 :EIG00081: 1.6231919 1.7366760 1.7366760 1.7552269 1.8074382 :EIG00086: 1.8136910 1.8136910 1.8223187 1.8753092 1.9959548 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200685 0.240864 2.00000000 :BAN00039: 39 0.215628 0.297570 2.00000000 :BAN00040: 40 0.234484 0.297570 2.00000000 :BAN00041: 41 0.267180 0.324627 2.00000000 :BAN00042: 42 0.298402 0.357664 2.00000000 :BAN00043: 43 0.304984 0.395221 2.00000000 :BAN00044: 44 0.304984 0.399626 2.00000000 :BAN00045: 45 0.357580 0.422585 1.93173434 :BAN00046: 46 0.358776 0.422585 1.90210694 :BAN00047: 47 0.379316 0.521399 0.08626356 :BAN00048: 48 0.379316 0.534164 0.07989517 :BAN00049: 49 0.464642 0.625599 0.00000000 :BAN00050: 50 0.464642 0.625599 0.00000000 :BAN00051: 51 0.662032 0.781372 0.00000000 :BAN00052: 52 0.678190 0.807574 0.00000000 :BAN00053: 53 0.712902 0.835236 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1889 0.0269 2.1229 4.3116 0.0000 1.3029 1.2680 1.1708 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2148 6.1147 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.732058 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767218 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807226 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496683 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616242 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.154733222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378710416 Ry :2S 001: 2S -59.303240513 Ry :2PP001: 2P* -51.005430538 Ry :2P 001: 2P -50.088009605 Ry :3S 001: 3S -5.971870186 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.863 0.000 0.000 -604.863 :1S 002: 1S -860.201305503 Ry :2S 002: 2S -108.334389882 Ry :2PP002: 2P* -96.690848923 Ry :2P 002: 2P -94.003576887 Ry :3S 002: 3S -13.091718904 Ry :3PP002: 3P* -9.180689939 Ry :3P 002: 3P -8.811650517 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.947 0.000 0.000 143.947 :1S 003: 1S -1169.979365089 Ry :2S 003: 2S -157.590173986 Ry :2PP003: 2P* -143.328411101 Ry :2P 003: 2P -138.300403608 Ry :3S 003: 3S -23.588874788 Ry :3PP003: 3P* -18.410096367 Ry :3P 003: 3P -17.639328301 Ry :3DD003: 3D* -8.552501190 Ry :3D 003: 3D -8.418005365 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733430978 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947948 0.000000 14883.121686 14889.069633 :RTO002: 2 38.931253 0.000000 34991.547998 35030.479250 :RTO003: 3 135.808309 0.000000 59854.014789 59989.823098 :RTO004: 4 23.399034 0.000000 439.210900 462.609934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178051 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379915 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175457 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379476 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002576 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000365 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0004964 for atom 1 spin 1) 0.0001997 :BIG check (qbig,qrms,qtot) 0.165D-03 0.198D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15078 DISTAN 0.0001234 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002107 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 0.9837 Expected 0.0860 Next 0.0538 All 0.9824 :INFO : Bounds 0.607D-01 0.200D+00 0.186D+01 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 3.999 RED 0.984 PRED 0.086 NEXT 0.054 :INFO : DMIXM and Projections 0.607D-01 0.538D-01 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.116D-03 ANGLE= 37.8 DEGREES :DIRB : |BROYD|= 0.625D-03 |PRATT|= 0.548D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.642 0.000 0.000 175.642 partial forces :FOR003: 3.ATOM 1.734 0.000 0.000 1.734 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.642 partial forces :FCA003: 3.ATOM 0.000 0.000 1.734 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.734000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.73131 *10**21 V / m**2 V20 TOT/SRF= 0.63333 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36565 0.00000 0.00000 -0.36565 0.00000 0.00000 0.00000 -0.36565 0.00000 0.00000 -0.36565 0.00000 0.00000 0.00000 0.73131 0.00000 0.00000 0.73131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.77957 *10**21 V / m**2 V20 TOT/SRF= -2.40718 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38979 0.00000 0.00000 1.38979 0.00000 0.00000 0.00000 1.38979 0.00000 0.00000 1.38979 0.00000 0.00000 0.00000 -2.77957 0.00000 0.00000 -2.77957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83392 *10**21 V / m**2 V20 TOT/SRF= -1.58822 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91696 0.00000 0.00000 0.91696 0.00000 0.00000 0.00000 0.91696 0.00000 0.00000 0.91696 0.00000 0.00000 0.00000 -1.83392 0.00000 0.00000 -1.83392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68005 *10**21 V / m**2 V20 TOT/SRF= 1.45497 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68005 0.00000 0.00000 1.68005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.134 0.000 0.000 780.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.164 0.000 0.000 -142.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030415E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4030415E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434435E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171095E-01 :DEN : DENSITY INTEGRALS = -11403.545716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45155 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21479 -0.45155 -0.76324 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78470 -0.59167 v5,v5c,v5x 0.19304 0.78470 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834534 -3.4834534 -3.4787446 -3.4787446 -3.4730722 :EIG00006: -3.4720567 -2.0988497 -2.0987831 -2.0979314 -2.0979029 :EIG00011: -2.0978083 -2.0978083 -2.0977545 -2.0977545 -2.0965558 :EIG00016: -2.0965483 -2.0872679 -2.0826679 -1.3188199 -1.2844320 :EIG00021: -0.7669358 -0.7669358 -0.7627106 -0.7591940 -0.7591940 :EIG00026: -0.7488916 -0.4059582 -0.3169440 0.0156370 0.0182763 :EIG00031: 0.0182763 0.0391315 0.1086593 0.1086593 0.1356270 :EIG00036: 0.1763159 0.2074574 0.2074574 0.2526335 0.2775525 :EIG00041: 0.2775525 0.3559782 0.3927875 0.3952090 0.4224024 :EIG00046: 0.4224024 0.4390785 0.5192339 0.6255956 0.6255956 :EIG00051: 0.6770980 0.6781883 0.7129005 0.7233365 0.8581635 :EIG00056: 0.8863251 0.9141447 0.9264713 0.9315037 0.9534545 :EIG00061: 0.9534545 0.9553418 0.9752278 0.9752278 1.0668417 :EIG00066: 1.0668417 1.0899997 1.1743989 1.2648380 1.2648380 :EIG00071: 1.2708208 1.3248120 1.4001624 1.4472704 1.4522849 :EIG00076: 1.4522849 1.4640639 1.4640639 1.5429993 1.6150315 :EIG00081: 1.6231898 1.7366738 1.7366738 1.7552228 1.8074363 :EIG00086: 1.8136880 1.8136880 1.8223163 1.8753091 1.9959512 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200680 0.240861 2.00000000 :BAN00039: 39 0.215623 0.297565 2.00000000 :BAN00040: 40 0.234478 0.297565 2.00000000 :BAN00041: 41 0.267176 0.324616 2.00000000 :BAN00042: 42 0.298395 0.357660 2.00000000 :BAN00043: 43 0.304979 0.395207 2.00000000 :BAN00044: 44 0.304979 0.399621 2.00000000 :BAN00045: 45 0.357574 0.422580 1.93168209 :BAN00046: 46 0.358770 0.422580 1.90215849 :BAN00047: 47 0.379309 0.521394 0.08626309 :BAN00048: 48 0.379309 0.534158 0.07989633 :BAN00049: 49 0.464631 0.625596 0.00000000 :BAN00050: 50 0.464631 0.625596 0.00000000 :BAN00051: 51 0.662031 0.781370 0.00000000 :BAN00052: 52 0.678188 0.807573 0.00000000 :BAN00053: 53 0.712900 0.835233 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90463 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1889 0.0269 2.1229 4.3116 0.0000 1.3029 1.2680 1.1708 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2148 6.1147 0.3394 0.0207 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.735567 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767149 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807199 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616244 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155060575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378726403 Ry :2S 001: 2S -59.303255943 Ry :2PP001: 2P* -51.005446155 Ry :2P 001: 2P -50.088025205 Ry :3S 001: 3S -5.971881063 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.621 0.000 0.000 -604.621 :1S 002: 1S -860.201305551 Ry :2S 002: 2S -108.334390387 Ry :2PP002: 2P* -96.690849426 Ry :2P 002: 2P -94.003577390 Ry :3S 002: 3S -13.091717569 Ry :3PP002: 3P* -9.180688587 Ry :3P 002: 3P -8.811649130 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.907 0.000 0.000 143.907 :1S 003: 1S -1169.979368327 Ry :2S 003: 2S -157.590176258 Ry :2PP003: 2P* -143.328413579 Ry :2P 003: 2P -138.300406051 Ry :3S 003: 3S -23.588874855 Ry :3PP003: 3P* -18.410096470 Ry :3P 003: 3P -17.639328365 Ry :3DD003: 3D* -8.552501379 Ry :3D 003: 3D -8.418005540 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733436478 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947975 0.000000 14883.122113 14889.070088 :RTO002: 2 38.931149 0.000000 34991.547981 35030.479130 :RTO003: 3 135.808257 0.000000 59854.015013 59989.823270 :RTO004: 4 23.399041 0.000000 439.210898 462.609939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177838 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379873 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000292 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000099 :DIS : CHARGE DISTANCE ( 0.0004485 for atom 1 spin 1) 0.0001774 :BIG check (qbig,qrms,qtot) 0.149D-03 0.177D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15060 DISTAN 0.0001103 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001905 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 0.8992 Expected 0.0538 Next 0.0252 All 0.9039 :INFO : Bounds 0.671D-01 0.200D+00 0.397D+01 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 3.984 RED 0.899 PRED 0.054 NEXT 0.025 :INFO : DMIXM and Projections 0.671D-01 0.252D-01 :DIRP : |BROYD|= 0.294D-03 |PRATT|= 0.114D-03 ANGLE= 51.0 DEGREES :DIRB : |BROYD|= 0.558D-03 |PRATT|= 0.548D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379585 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.513 0.000 0.000 175.513 partial forces :FOR003: 3.ATOM 1.743 0.000 0.000 1.743 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.513 partial forces :FCA003: 3.ATOM 0.000 0.000 1.743 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.513000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.743000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40773E+00 :EFG001: EFG = 0.73325 *10**21 V / m**2 V20 TOT/SRF= 0.63502 -0.03341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36663 0.00000 0.00000 -0.36663 0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 -0.36663 0.00000 0.00000 0.00000 0.73325 0.00000 0.00000 0.73325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.77890 *10**21 V / m**2 V20 TOT/SRF= -2.40660 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38945 0.00000 0.00000 1.38945 0.00000 0.00000 0.00000 1.38945 0.00000 0.00000 1.38945 0.00000 0.00000 0.00000 -2.77890 0.00000 0.00000 -2.77890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83522 *10**21 V / m**2 V20 TOT/SRF= -1.58934 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91761 0.00000 0.00000 0.91761 0.00000 0.00000 0.00000 0.91761 0.00000 0.00000 0.91761 0.00000 0.00000 0.00000 -1.83522 0.00000 0.00000 -1.83522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54432E+00 :EFG004: EFG = 1.68013 *10**21 V / m**2 V20 TOT/SRF= 1.45503 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 -0.84006 0.00000 0.00000 -0.84006 0.00000 0.00000 0.00000 1.68013 0.00000 0.00000 1.68013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.579 0.000 0.000 779.579 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.130 0.000 0.000 -142.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4032005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434706E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638065E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638065E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171083E-01 :DEN : DENSITY INTEGRALS = -11403.544997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21479 -0.45156 -0.76323 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78470 -0.59166 v5,v5c,v5x 0.19303 0.78470 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834628 -3.4834628 -3.4787541 -3.4787541 -3.4730744 :EIG00006: -3.4720589 -2.0988476 -2.0987809 -2.0979294 -2.0979009 :EIG00011: -2.0978070 -2.0978070 -2.0977532 -2.0977532 -2.0965547 :EIG00016: -2.0965472 -2.0872684 -2.0826683 -1.3188264 -1.2844388 :EIG00021: -0.7669373 -0.7669373 -0.7627099 -0.7591955 -0.7591955 :EIG00026: -0.7488910 -0.4059582 -0.3169439 0.0156308 0.0182702 :EIG00031: 0.0182702 0.0391250 0.1086528 0.1086528 0.1356228 :EIG00036: 0.1763100 0.2074552 0.2074552 0.2526244 0.2775511 :EIG00041: 0.2775511 0.3559757 0.3927839 0.3951996 0.4223989 :EIG00046: 0.4223989 0.4390678 0.5192296 0.6255935 0.6255935 :EIG00051: 0.6770950 0.6781863 0.7128989 0.7233332 0.8581618 :EIG00056: 0.8863222 0.9141413 0.9264688 0.9315009 0.9534516 :EIG00061: 0.9534516 0.9553390 0.9752269 0.9752269 1.0668390 :EIG00066: 1.0668390 1.0899986 1.1743952 1.2648340 1.2648340 :EIG00071: 1.2708170 1.3248093 1.4001599 1.4472702 1.4522814 :EIG00076: 1.4522814 1.4640601 1.4640601 1.5429985 1.6150284 :EIG00081: 1.6231875 1.7366713 1.7366713 1.7552185 1.8074336 :EIG00086: 1.8136847 1.8136847 1.8223132 1.8753085 1.9959468 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200677 0.240859 2.00000000 :BAN00039: 39 0.215621 0.297562 2.00000000 :BAN00040: 40 0.234474 0.297562 2.00000000 :BAN00041: 41 0.267174 0.324608 2.00000000 :BAN00042: 42 0.298389 0.357657 2.00000000 :BAN00043: 43 0.304975 0.395198 2.00000000 :BAN00044: 44 0.304975 0.399618 2.00000000 :BAN00045: 45 0.357570 0.422577 1.93167732 :BAN00046: 46 0.358766 0.422577 1.90215146 :BAN00047: 47 0.379305 0.521390 0.08625737 :BAN00048: 48 0.379305 0.534154 0.07989466 :BAN00049: 49 0.464623 0.625593 0.00000000 :BAN00050: 50 0.464623 0.625593 0.00000000 :BAN00051: 51 0.662029 0.781368 0.00000000 :BAN00052: 52 0.678186 0.807571 0.00000000 :BAN00053: 53 0.712899 0.835229 0.00000000 Energy to separate low and high energystates: -0.04893 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90462 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50325 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1889 0.0269 2.1229 4.3116 0.0000 1.3029 1.2680 1.1708 2.4472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1148 0.3394 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.737775 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.6000 0.2170 0.0566 0.3259 0.0100 0.3387 :VZZ002: EFG INSIDE SPHERE 2 = -2.767312 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807165 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496688 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616237 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.155327995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378742771 Ry :2S 001: 2S -59.303269700 Ry :2PP001: 2P* -51.005460389 Ry :2P 001: 2P -50.088039395 Ry :3S 001: 3S -5.971888305 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.253 0.000 0.000 -604.253 :1S 002: 1S -860.201306243 Ry :2S 002: 2S -108.334391657 Ry :2PP002: 2P* -96.690850708 Ry :2P 002: 2P -94.003578669 Ry :3S 002: 3S -13.091716001 Ry :3PP002: 3P* -9.180686998 Ry :3P 002: 3P -8.811647488 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.876 0.000 0.000 143.876 :1S 003: 1S -1169.979373150 Ry :2S 003: 2S -157.590179855 Ry :2PP003: 2P* -143.328417441 Ry :2P 003: 2P -138.300409870 Ry :3S 003: 3S -23.588875544 Ry :3PP003: 3P* -18.410097208 Ry :3P 003: 3P -17.639329050 Ry :3DD003: 3D* -8.552502233 Ry :3D 003: 3D -8.418006375 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733443722 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947992 0.000000 14883.122699 14889.070692 :RTO002: 2 38.931024 0.000000 34991.547988 35030.479012 :RTO003: 3 135.808208 0.000000 59854.015305 59989.823512 :RTO004: 4 23.399050 0.000000 439.210895 462.609945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379842 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379585 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001889 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000227 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0004238 for atom 1 spin 1) 0.0001622 :BIG check (qbig,qrms,qtot) 0.141D-03 0.164D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15040 DISTAN 0.0000994 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001764 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.9135 Expected 0.0252 Next 0.1650 All 0.9246 :INFO : Bounds 0.726D-01 0.200D+00 0.606D+00 0.726D-01 :DIRM : MEMORY 8/8 RESCALE 4.301 RED 0.914 PRED 0.025 NEXT 0.165 :INFO : DMIXM and Projections 0.726D-01 0.165D+00 :DIRP : |BROYD|= 0.149D-02 |PRATT|= 0.120D-03 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.534D-02 |PRATT|= 0.550D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892230 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531072 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379724 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.326 0.000 0.000 175.326 partial forces :FOR003: 3.ATOM 1.746 0.000 0.000 1.746 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.326 partial forces :FCA003: 3.ATOM 0.000 0.000 1.746 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.326000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.746000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.70778 *10**21 V / m**2 V20 TOT/SRF= 0.61296 -0.03353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35389 0.00000 0.00000 -0.35389 0.00000 0.00000 0.00000 -0.35389 0.00000 0.00000 -0.35389 0.00000 0.00000 0.00000 0.70778 0.00000 0.00000 0.70778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79048 *10**21 V / m**2 V20 TOT/SRF= -2.41662 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39524 0.00000 0.00000 1.39524 0.00000 0.00000 0.00000 1.39524 0.00000 0.00000 1.39524 0.00000 0.00000 0.00000 -2.79048 0.00000 0.00000 -2.79048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83331 *10**21 V / m**2 V20 TOT/SRF= -1.58769 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91666 0.00000 0.00000 0.91666 0.00000 0.00000 0.00000 0.91666 0.00000 0.00000 0.91666 0.00000 0.00000 0.00000 -1.83331 0.00000 0.00000 -1.83331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.67993 *10**21 V / m**2 V20 TOT/SRF= 1.45487 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 1.67993 0.00000 0.00000 1.67993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.045 0.000 0.000 780.045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.061 0.000 0.000 -142.061 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036463E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638098E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638098E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171115E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171115E-01 :DEN : DENSITY INTEGRALS = -11403.541974 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45172 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45172 -0.76318 v5,v5c,v5x -0.36602 0.32807 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78468 -0.59166 v5,v5c,v5x 0.19301 0.78468 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835942 -3.4835942 -3.4788857 -3.4788857 -3.4730817 :EIG00006: -3.4720662 -2.0988527 -2.0987860 -2.0979344 -2.0979058 :EIG00011: -2.0978103 -2.0978103 -2.0977565 -2.0977565 -2.0965573 :EIG00016: -2.0965497 -2.0872551 -2.0826550 -1.3188117 -1.2844241 :EIG00021: -0.7669247 -0.7669247 -0.7626965 -0.7591829 -0.7591829 :EIG00026: -0.7488779 -0.4059868 -0.3169619 0.0156393 0.0182846 :EIG00031: 0.0182846 0.0391394 0.1086668 0.1086668 0.1355947 :EIG00036: 0.1762386 0.2074135 0.2074135 0.2524941 0.2775126 :EIG00041: 0.2775126 0.3559425 0.3927589 0.3950631 0.4223501 :EIG00046: 0.4223501 0.4389208 0.5192112 0.6255692 0.6255692 :EIG00051: 0.6770874 0.6781788 0.7128988 0.7232751 0.8581668 :EIG00056: 0.8863327 0.9141457 0.9264789 0.9314765 0.9534310 :EIG00061: 0.9534310 0.9553396 0.9752259 0.9752259 1.0668354 :EIG00066: 1.0668354 1.0899972 1.1743804 1.2648236 1.2648236 :EIG00071: 1.2708018 1.3248149 1.4001237 1.4472540 1.4522545 :EIG00076: 1.4522545 1.4640558 1.4640558 1.5429770 1.6150076 :EIG00081: 1.6231795 1.7366621 1.7366621 1.7552055 1.8074326 :EIG00086: 1.8136704 1.8136704 1.8223102 1.8753104 1.9959410 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200622 0.240819 2.00000000 :BAN00039: 39 0.215575 0.297518 2.00000000 :BAN00040: 40 0.234422 0.297518 2.00000000 :BAN00041: 41 0.267125 0.324507 2.00000000 :BAN00042: 42 0.298319 0.357623 2.00000000 :BAN00043: 43 0.304946 0.395061 2.00000000 :BAN00044: 44 0.304946 0.399594 2.00000000 :BAN00045: 45 0.357524 0.422528 1.93167827 :BAN00046: 46 0.358719 0.422528 1.90214792 :BAN00047: 47 0.379250 0.521351 0.08624660 :BAN00048: 48 0.379250 0.534117 0.07991824 :BAN00049: 49 0.464527 0.625569 0.00000000 :BAN00050: 50 0.464527 0.625569 0.00000000 :BAN00051: 51 0.662031 0.781358 0.00000000 :BAN00052: 52 0.678179 0.807566 0.00000000 :BAN00053: 53 0.712899 0.835205 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4345 6.1894 0.0269 2.1228 4.3116 0.0000 1.3027 1.2685 1.1711 2.4470 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2147 6.1152 0.3393 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.774912 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818427 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5998 0.2169 0.0566 0.3258 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.764477 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807058 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496674 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1708 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616501 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157546035 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.616087548 = 26.2356169851 sum_i Sigma_oo(i)*n(i)/2= 82.3061852298 *n/2= 82.3159163622 :EORB -0.69086215363 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378779405 Ry :2S 001: 2S -59.303335909 Ry :2PP001: 2P* -51.005522802 Ry :2P 001: 2P -50.088102149 Ry :3S 001: 3S -5.971979125 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.590 0.000 0.000 -604.590 :1S 002: 1S -860.201302961 Ry :2S 002: 2S -108.334391309 Ry :2PP002: 2P* -96.690849883 Ry :2P 002: 2P -94.003577904 Ry :3S 002: 3S -13.091719671 Ry :3PP002: 3P* -9.180690621 Ry :3P 002: 3P -8.811651164 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.837 0.000 0.000 143.837 :1S 003: 1S -1169.979366735 Ry :2S 003: 2S -157.590171339 Ry :2PP003: 2P* -143.328409332 Ry :2P 003: 2P -138.300401695 Ry :3S 003: 3S -23.588863311 Ry :3PP003: 3P* -18.410085030 Ry :3P 003: 3P -17.639316807 Ry :3DD003: 3D* -8.552490153 Ry :3D 003: 3D -8.417994270 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733425598 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948338 0.000000 14883.122816 14889.071154 :RTO002: 2 38.930818 0.000000 34991.547610 35030.478428 :RTO003: 3 135.807921 0.000000 59854.015686 59989.823607 :RTO004: 4 23.399026 0.000000 439.210888 462.609914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855574 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530832 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379516 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892230 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531072 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379724 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000189 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0000380 for atom 1 spin 1) 0.0000217 :BIG check (qbig,qrms,qtot) 0.127D-04 0.168D-04 0.217D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14967 DISTAN 0.0000483 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000194 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.3522 Expected 0.1650 Next 0.9604 All 0.1419 :INFO : Bounds 0.145D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.701 RED 0.352 PRED 0.165 NEXT 0.960 :INFO : DMIXM and Projections 0.104D+00 0.960D+00 :DIRP : |BROYD|= 0.959D-04 |PRATT|= 0.719D-04 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.111D-03 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892413 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176293 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379690 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.726205 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.455 0.000 0.000 175.455 partial forces :FOR003: 3.ATOM 1.776 0.000 0.000 1.776 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.455 partial forces :FCA003: 3.ATOM 0.000 0.000 1.776 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.455000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.776000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.70807 *10**21 V / m**2 V20 TOT/SRF= 0.61321 -0.03352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35404 0.00000 0.00000 -0.35404 0.00000 0.00000 0.00000 -0.35404 0.00000 0.00000 -0.35404 0.00000 0.00000 0.00000 0.70807 0.00000 0.00000 0.70807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79158 *10**21 V / m**2 V20 TOT/SRF= -2.41758 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39579 0.00000 0.00000 1.39579 0.00000 0.00000 0.00000 1.39579 0.00000 0.00000 1.39579 0.00000 0.00000 0.00000 -2.79158 0.00000 0.00000 -2.79158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83314 *10**21 V / m**2 V20 TOT/SRF= -1.58754 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91657 0.00000 0.00000 0.91657 0.00000 0.00000 0.00000 0.91657 0.00000 0.00000 0.91657 0.00000 0.00000 0.00000 -1.83314 0.00000 0.00000 -1.83314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.67997 *10**21 V / m**2 V20 TOT/SRF= 1.45489 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 -0.83998 0.00000 0.00000 -0.83998 0.00000 0.00000 0.00000 1.67997 0.00000 0.00000 1.67997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.205 0.000 0.000 780.205 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.102 0.000 0.000 -142.102 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435615E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435615E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638092E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638092E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171115E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171115E-01 :DEN : DENSITY INTEGRALS = -11403.542331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45172 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45172 -0.76318 v5,v5c,v5x -0.36602 0.32807 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78468 -0.59166 v5,v5c,v5x 0.19302 0.78468 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835921 -3.4835921 -3.4788836 -3.4788836 -3.4730826 :EIG00006: -3.4720670 -2.0988504 -2.0987837 -2.0979320 -2.0979035 :EIG00011: -2.0978075 -2.0978075 -2.0977536 -2.0977536 -2.0965543 :EIG00016: -2.0965468 -2.0872552 -2.0826552 -1.3188091 -1.2844214 :EIG00021: -0.7669243 -0.7669243 -0.7626970 -0.7591825 -0.7591825 :EIG00026: -0.7488783 -0.4059856 -0.3169605 0.0156419 0.0182871 :EIG00031: 0.0182871 0.0391420 0.1086694 0.1086694 0.1355966 :EIG00036: 0.1762406 0.2074138 0.2074138 0.2524962 0.2775131 :EIG00041: 0.2775131 0.3559417 0.3927590 0.3950654 0.4223506 :EIG00046: 0.4223506 0.4389232 0.5192132 0.6255701 0.6255701 :EIG00051: 0.6770879 0.6781800 0.7128991 0.7232762 0.8581676 :EIG00056: 0.8863339 0.9141475 0.9264800 0.9314769 0.9534322 :EIG00061: 0.9534322 0.9553413 0.9752262 0.9752262 1.0668365 :EIG00066: 1.0668365 1.0899972 1.1743819 1.2648255 1.2648255 :EIG00071: 1.2708040 1.3248167 1.4001247 1.4472544 1.4522554 :EIG00076: 1.4522554 1.4640577 1.4640577 1.5429775 1.6150084 :EIG00081: 1.6231807 1.7366631 1.7366631 1.7552071 1.8074338 :EIG00086: 1.8136722 1.8136722 1.8223108 1.8753106 1.9959436 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200623 0.240820 2.00000000 :BAN00039: 39 0.215576 0.297520 2.00000000 :BAN00040: 40 0.234423 0.297520 2.00000000 :BAN00041: 41 0.267126 0.324508 2.00000000 :BAN00042: 42 0.298319 0.357622 2.00000000 :BAN00043: 43 0.304948 0.395063 2.00000000 :BAN00044: 44 0.304948 0.399594 2.00000000 :BAN00045: 45 0.357524 0.422528 1.93167893 :BAN00046: 46 0.358719 0.422528 1.90214803 :BAN00047: 47 0.379250 0.521352 0.08624596 :BAN00048: 48 0.379250 0.534119 0.07991581 :BAN00049: 49 0.464528 0.625570 0.00000000 :BAN00050: 50 0.464528 0.625570 0.00000000 :BAN00051: 51 0.662032 0.781359 0.00000000 :BAN00052: 52 0.678180 0.807567 0.00000000 :BAN00053: 53 0.712899 0.835206 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053944 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2754 1.1695 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.959047 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725641 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812763 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496656 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617213 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159018667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378774797 Ry :2S 001: 2S -59.303332088 Ry :2PP001: 2P* -51.005518830 Ry :2P 001: 2P -50.088098191 Ry :3S 001: 3S -5.971977912 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.698 0.000 0.000 -604.698 :1S 002: 1S -860.201299287 Ry :2S 002: 2S -108.334387762 Ry :2PP002: 2P* -96.690846294 Ry :2P 002: 2P -94.003574321 Ry :3S 002: 3S -13.091716939 Ry :3PP002: 3P* -9.180687902 Ry :3P 002: 3P -8.811648462 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.869 0.000 0.000 143.869 :1S 003: 1S -1169.979365513 Ry :2S 003: 2S -157.590170631 Ry :2PP003: 2P* -143.328408516 Ry :2P 003: 2P -138.300400897 Ry :3S 003: 3S -23.588863683 Ry :3PP003: 3P* -18.410085383 Ry :3P 003: 3P -17.639317177 Ry :3DD003: 3D* -8.552490459 Ry :3D 003: 3D -8.417994583 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422879 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948164 0.000000 14883.122674 14889.070838 :RTO002: 2 38.931386 0.000000 34991.547611 35030.478997 :RTO003: 3 135.807897 0.000000 59854.015584 59989.823481 :RTO004: 4 23.398998 0.000000 439.210889 462.609887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174488 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379521 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966561 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892413 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176293 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379690 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001763 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000169 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0006074 for atom 1 spin 1) 0.0002040 :BIG check (qbig,qrms,qtot) 0.202D-03 0.224D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14977 DISTAN 0.0002762 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0005979 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 22.1192 Expected 0.9604 Next 0.0421 All 23.6454 :INFO : Bounds 0.521D-01 0.200D+00 0.238D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.744 RED 22.119 PRED 0.960 NEXT 0.042 :INFO : DMIXM and Projections 0.521D-01 0.421D-01 :DIRP : |BROYD|= 0.719D-04 |PRATT|= 0.208D-03 ANGLE= 68.0 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.132D-02 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176291 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379717 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722247 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.507 0.000 0.000 175.507 partial forces :FOR003: 3.ATOM 1.767 0.000 0.000 1.767 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.507 partial forces :FCA003: 3.ATOM 0.000 0.000 1.767 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.507000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.767000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.70859 *10**21 V / m**2 V20 TOT/SRF= 0.61366 -0.03353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35430 0.00000 0.00000 -0.35430 0.00000 0.00000 0.00000 -0.35430 0.00000 0.00000 -0.35430 0.00000 0.00000 0.00000 0.70859 0.00000 0.00000 0.70859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.79055 *10**21 V / m**2 V20 TOT/SRF= -2.41669 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39528 0.00000 0.00000 1.39528 0.00000 0.00000 0.00000 1.39528 0.00000 0.00000 1.39528 0.00000 0.00000 0.00000 -2.79055 0.00000 0.00000 -2.79055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83341 *10**21 V / m**2 V20 TOT/SRF= -1.58778 -0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91670 0.00000 0.00000 0.91670 0.00000 0.00000 0.00000 0.91670 0.00000 0.00000 0.91670 0.00000 0.00000 0.00000 -1.83341 0.00000 0.00000 -1.83341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.67995 *10**21 V / m**2 V20 TOT/SRF= 1.45488 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 -0.83997 0.00000 0.00000 -0.83997 0.00000 0.00000 0.00000 1.67995 0.00000 0.00000 1.67995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.077 0.000 0.000 780.077 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.109 0.000 0.000 -142.109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036635E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4036635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638085E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171113E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171113E-01 :DEN : DENSITY INTEGRALS = -11403.542030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45172 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45172 -0.76318 v5,v5c,v5x -0.36602 0.32807 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78468 -0.59166 v5,v5c,v5x 0.19301 0.78468 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835930 -3.4835930 -3.4788846 -3.4788846 -3.4730835 :EIG00006: -3.4720680 -2.0988535 -2.0987869 -2.0979352 -2.0979067 :EIG00011: -2.0978111 -2.0978111 -2.0977573 -2.0977573 -2.0965580 :EIG00016: -2.0965505 -2.0872543 -2.0826543 -1.3188096 -1.2844220 :EIG00021: -0.7669239 -0.7669239 -0.7626958 -0.7591820 -0.7591820 :EIG00026: -0.7488772 -0.4059871 -0.3169622 0.0156411 0.0182866 :EIG00031: 0.0182866 0.0391414 0.1086689 0.1086689 0.1355946 :EIG00036: 0.1762392 0.2074129 0.2074129 0.2524950 0.2775120 :EIG00041: 0.2775120 0.3559414 0.3927581 0.3950644 0.4223496 :EIG00046: 0.4223496 0.4389221 0.5192117 0.6255688 0.6255688 :EIG00051: 0.6770875 0.6781790 0.7128988 0.7232755 0.8581673 :EIG00056: 0.8863336 0.9141464 0.9264797 0.9314764 0.9534314 :EIG00061: 0.9534314 0.9553406 0.9752263 0.9752263 1.0668358 :EIG00066: 1.0668358 1.0899971 1.1743811 1.2648242 1.2648242 :EIG00071: 1.2708021 1.3248157 1.4001238 1.4472536 1.4522546 :EIG00076: 1.4522546 1.4640565 1.4640565 1.5429766 1.6150080 :EIG00081: 1.6231801 1.7366624 1.7366624 1.7552065 1.8074330 :EIG00086: 1.8136709 1.8136709 1.8223105 1.8753101 1.9959419 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200622 0.240819 2.00000000 :BAN00039: 39 0.215575 0.297518 2.00000000 :BAN00040: 40 0.234422 0.297518 2.00000000 :BAN00041: 41 0.267125 0.324507 2.00000000 :BAN00042: 42 0.298318 0.357622 2.00000000 :BAN00043: 43 0.304946 0.395063 2.00000000 :BAN00044: 44 0.304946 0.399593 2.00000000 :BAN00045: 45 0.357523 0.422527 1.93168252 :BAN00046: 46 0.358718 0.422527 1.90215290 :BAN00047: 47 0.379249 0.521351 0.08624891 :BAN00048: 48 0.379249 0.534118 0.07991867 :BAN00049: 49 0.464527 0.625569 0.00000000 :BAN00050: 50 0.464527 0.625569 0.00000000 :BAN00051: 51 0.662031 0.781358 0.00000000 :BAN00052: 52 0.678179 0.807566 0.00000000 :BAN00053: 53 0.712899 0.835205 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2754 1.1695 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.958999 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725796 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812754 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496656 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.617218 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.159129258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378779278 Ry :2S 001: 2S -59.303335373 Ry :2PP001: 2P* -51.005522305 Ry :2P 001: 2P -50.088101648 Ry :3S 001: 3S -5.971978907 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.608 0.000 0.000 -604.608 :1S 002: 1S -860.201304572 Ry :2S 002: 2S -108.334392720 Ry :2PP002: 2P* -96.690851331 Ry :2P 002: 2P -94.003579348 Ry :3S 002: 3S -13.091720508 Ry :3PP002: 3P* -9.180691454 Ry :3P 002: 3P -8.811651987 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.875 0.000 0.000 143.875 :1S 003: 1S -1169.979365480 Ry :2S 003: 2S -157.590170238 Ry :2PP003: 2P* -143.328408201 Ry :2P 003: 2P -138.300400569 Ry :3S 003: 3S -23.588862490 Ry :3PP003: 3P* -18.410084205 Ry :3P 003: 3P -17.639315987 Ry :3DD003: 3D* -8.552489319 Ry :3D 003: 3D -8.417993439 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423114 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948159 0.000000 14883.122793 14889.070952 :RTO002: 2 38.931417 0.000000 34991.547639 35030.479056 :RTO003: 3 135.807868 0.000000 59854.015661 59989.823528 :RTO004: 4 23.398997 0.000000 439.210887 462.609885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379509 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176291 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379717 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000161 :DIS : CHARGE DISTANCE ( 0.0006060 for atom 1 spin 1) 0.0002038 :BIG check (qbig,qrms,qtot) 0.202D-03 0.223D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14971 DISTAN 0.0002743 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0005949 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.9940 Expected 0.0421 Next 0.0238 All 0.9949 :INFO : Bounds 0.523D-01 0.200D+00 0.420D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 3.778 RED 0.994 PRED 0.042 NEXT 0.024 :INFO : DMIXM and Projections 0.523D-01 0.238D-01 :DIRP : |BROYD|= 0.402D-03 |PRATT|= 0.210D-03 ANGLE= 110.5 DEGREES :DIRB : |BROYD|= 0.985D-03 |PRATT|= 0.132D-02 ANGLE= 138.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176280 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.469 0.000 0.000 175.469 partial forces :FOR003: 3.ATOM 1.766 0.000 0.000 1.766 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.469 partial forces :FCA003: 3.ATOM 0.000 0.000 1.766 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.766000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.70781 *10**21 V / m**2 V20 TOT/SRF= 0.61298 -0.03348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35390 0.00000 0.00000 -0.35390 0.00000 0.00000 0.00000 -0.35390 0.00000 0.00000 -0.35390 0.00000 0.00000 0.00000 0.70781 0.00000 0.00000 0.70781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79552 *10**21 V / m**2 V20 TOT/SRF= -2.42099 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39776 0.00000 0.00000 1.39776 0.00000 0.00000 0.00000 1.39776 0.00000 0.00000 1.39776 0.00000 0.00000 0.00000 -2.79552 0.00000 0.00000 -2.79552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83242 *10**21 V / m**2 V20 TOT/SRF= -1.58692 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91621 0.00000 0.00000 0.91621 0.00000 0.00000 0.00000 0.91621 0.00000 0.00000 0.91621 0.00000 0.00000 0.00000 -1.83242 0.00000 0.00000 -1.83242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68007 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68007 0.00000 0.00000 1.68007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.697 0.000 0.000 780.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.145 0.000 0.000 -142.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435527E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638078E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638078E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171117E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171117E-01 :DEN : DENSITY INTEGRALS = -11403.543677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45172 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45172 -0.76318 v5,v5c,v5x -0.36602 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78469 -0.59167 v5,v5c,v5x 0.19302 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835835 -3.4835835 -3.4788750 -3.4788750 -3.4730794 :EIG00006: -3.4720639 -2.0988396 -2.0987729 -2.0979211 -2.0978926 :EIG00011: -2.0977948 -2.0977948 -2.0977410 -2.0977410 -2.0965412 :EIG00016: -2.0965336 -2.0872573 -2.0826573 -1.3188044 -1.2844164 :EIG00021: -0.7669247 -0.7669247 -0.7627003 -0.7591830 -0.7591830 :EIG00026: -0.7488814 -0.4059800 -0.3169541 0.0156472 0.0182916 :EIG00031: 0.0182916 0.0391470 0.1086743 0.1086743 0.1356044 :EIG00036: 0.1762481 0.2074178 0.2074178 0.2525047 0.2775176 :EIG00041: 0.2775176 0.3559428 0.3927626 0.3950736 0.4223554 :EIG00046: 0.4223554 0.4389325 0.5192201 0.6255757 0.6255757 :EIG00051: 0.6770902 0.6781844 0.7129002 0.7232807 0.8581692 :EIG00056: 0.8863366 0.9141531 0.9264824 0.9314793 0.9534360 :EIG00061: 0.9534360 0.9553456 0.9752266 0.9752266 1.0668400 :EIG00066: 1.0668400 1.0899977 1.1743861 1.2648316 1.2648316 :EIG00071: 1.2708119 1.3248220 1.4001293 1.4472572 1.4522590 :EIG00076: 1.4522590 1.4640633 1.4640633 1.5429802 1.6150113 :EIG00081: 1.6231841 1.7366663 1.7366663 1.7552113 1.8074374 :EIG00086: 1.8136782 1.8136782 1.8223126 1.8753122 1.9959515 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200629 0.240824 2.00000000 :BAN00039: 39 0.215580 0.297525 2.00000000 :BAN00040: 40 0.234430 0.297525 2.00000000 :BAN00041: 41 0.267131 0.324515 2.00000000 :BAN00042: 42 0.298324 0.357624 2.00000000 :BAN00043: 43 0.304955 0.395072 2.00000000 :BAN00044: 44 0.304955 0.399598 2.00000000 :BAN00045: 45 0.357529 0.422533 1.93168248 :BAN00046: 46 0.358725 0.422533 1.90215186 :BAN00047: 47 0.379255 0.521358 0.08625009 :BAN00048: 48 0.379255 0.534126 0.07991557 :BAN00049: 49 0.464535 0.625576 0.00000000 :BAN00050: 50 0.464535 0.625576 0.00000000 :BAN00051: 51 0.662033 0.781362 0.00000000 :BAN00052: 52 0.678184 0.807570 0.00000000 :BAN00053: 53 0.712900 0.835209 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2753 1.1695 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.957552 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725118 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812776 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496654 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617211 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158488288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378755911 Ry :2S 001: 2S -59.303315974 Ry :2PP001: 2P* -51.005502195 Ry :2P 001: 2P -50.088081604 Ry :3S 001: 3S -5.971970852 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.033 0.000 0.000 -605.033 :1S 002: 1S -860.201282426 Ry :2S 002: 2S -108.334371771 Ry :2PP002: 2P* -96.690830089 Ry :2P 002: 2P -94.003558145 Ry :3S 002: 3S -13.091704590 Ry :3PP002: 3P* -9.180675606 Ry :3P 002: 3P -8.811636240 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.903 0.000 0.000 143.903 :1S 003: 1S -1169.979363713 Ry :2S 003: 2S -157.590170437 Ry :2PP003: 2P* -143.328407983 Ry :2P 003: 2P -138.300400419 Ry :3S 003: 3S -23.588866873 Ry :3PP003: 3P* -18.410088510 Ry :3P 003: 3P -17.639320357 Ry :3DD003: 3D* -8.552493434 Ry :3D 003: 3D -8.417997577 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733418499 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948184 0.000000 14883.122222 14889.070406 :RTO002: 2 38.931278 0.000000 34991.547584 35030.478861 :RTO003: 3 135.808010 0.000000 59854.015251 59989.823261 :RTO004: 4 23.398996 0.000000 439.210895 462.609890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379574 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176280 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379575 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000106 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0006326 for atom 1 spin 1) 0.0002094 :BIG check (qbig,qrms,qtot) 0.211D-03 0.233D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15009 DISTAN 0.0002854 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0006123 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 1.0349 Expected 0.0238 Next 0.0181 All 1.0295 :INFO : Bounds 0.508D-01 0.200D+00 0.554D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 1.035 PRED 0.024 NEXT 0.018 :INFO : DMIXM and Projections 0.508D-01 0.181D-01 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.214D-03 ANGLE= 114.7 DEGREES :DIRB : |BROYD|= 0.345D-03 |PRATT|= 0.132D-02 ANGLE= 143.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530891 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176315 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.664 0.000 0.000 175.664 partial forces :FOR003: 3.ATOM 1.758 0.000 0.000 1.758 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.664 partial forces :FCA003: 3.ATOM 0.000 0.000 1.758 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.758000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.70935 *10**21 V / m**2 V20 TOT/SRF= 0.61432 -0.03348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35468 0.00000 0.00000 -0.35468 0.00000 0.00000 0.00000 -0.35468 0.00000 0.00000 -0.35468 0.00000 0.00000 0.00000 0.70935 0.00000 0.00000 0.70935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79585 *10**21 V / m**2 V20 TOT/SRF= -2.42128 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39793 0.00000 0.00000 1.39793 0.00000 0.00000 0.00000 1.39793 0.00000 0.00000 1.39793 0.00000 0.00000 0.00000 -2.79585 0.00000 0.00000 -2.79585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83301 *10**21 V / m**2 V20 TOT/SRF= -1.58743 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91651 0.00000 0.00000 0.91651 0.00000 0.00000 0.00000 0.91651 0.00000 0.00000 0.91651 0.00000 0.00000 0.00000 -1.83301 0.00000 0.00000 -1.83301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68014 *10**21 V / m**2 V20 TOT/SRF= 1.45505 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 -0.84007 0.00000 0.00000 -0.84007 0.00000 0.00000 0.00000 1.68014 0.00000 0.00000 1.68014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.566 0.000 0.000 780.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.177 0.000 0.000 -142.177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435572E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435572E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638001E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638001E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171109E-01 :DEN : DENSITY INTEGRALS = -11403.543712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45173 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45173 -0.76317 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78469 -0.59167 v5,v5c,v5x 0.19302 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835826 -3.4835826 -3.4788741 -3.4788741 -3.4730794 :EIG00006: -3.4720639 -2.0988391 -2.0987724 -2.0979207 -2.0978921 :EIG00011: -2.0977944 -2.0977944 -2.0977405 -2.0977405 -2.0965408 :EIG00016: -2.0965332 -2.0872563 -2.0826564 -1.3188039 -1.2844160 :EIG00021: -0.7669238 -0.7669238 -0.7626993 -0.7591821 -0.7591821 :EIG00026: -0.7488805 -0.4059795 -0.3169534 0.0156476 0.0182921 :EIG00031: 0.0182921 0.0391474 0.1086748 0.1086748 0.1356043 :EIG00036: 0.1762482 0.2074180 0.2074180 0.2525052 0.2775180 :EIG00041: 0.2775180 0.3559426 0.3927624 0.3950741 0.4223556 :EIG00046: 0.4223556 0.4389334 0.5192203 0.6255762 0.6255762 :EIG00051: 0.6770902 0.6781847 0.7129004 0.7232810 0.8581696 :EIG00056: 0.8863373 0.9141535 0.9264831 0.9314791 0.9534362 :EIG00061: 0.9534362 0.9553464 0.9752271 0.9752271 1.0668403 :EIG00066: 1.0668403 1.0899978 1.1743862 1.2648318 1.2648318 :EIG00071: 1.2708122 1.3248229 1.4001298 1.4472576 1.4522588 :EIG00076: 1.4522588 1.4640638 1.4640638 1.5429799 1.6150116 :EIG00081: 1.6231846 1.7366665 1.7366665 1.7552119 1.8074375 :EIG00086: 1.8136786 1.8136786 1.8223125 1.8753122 1.9959522 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200629 0.240825 2.00000000 :BAN00039: 39 0.215580 0.297525 2.00000000 :BAN00040: 40 0.234430 0.297525 2.00000000 :BAN00041: 41 0.267131 0.324516 2.00000000 :BAN00042: 42 0.298324 0.357623 2.00000000 :BAN00043: 43 0.304956 0.395072 2.00000000 :BAN00044: 44 0.304956 0.399598 2.00000000 :BAN00045: 45 0.357529 0.422533 1.93168269 :BAN00046: 46 0.358725 0.422533 1.90215191 :BAN00047: 47 0.379255 0.521358 0.08624986 :BAN00048: 48 0.379255 0.534127 0.07991554 :BAN00049: 49 0.464535 0.625576 0.00000000 :BAN00050: 50 0.464535 0.625576 0.00000000 :BAN00051: 51 0.662033 0.781362 0.00000000 :BAN00052: 52 0.678185 0.807570 0.00000000 :BAN00053: 53 0.712900 0.835209 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2753 1.1695 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.957329 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725192 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812744 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496654 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617217 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158443578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378759472 Ry :2S 001: 2S -59.303316916 Ry :2PP001: 2P* -51.005503486 Ry :2P 001: 2P -50.088082863 Ry :3S 001: 3S -5.971970159 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.939 0.000 0.000 -604.939 :1S 002: 1S -860.201284535 Ry :2S 002: 2S -108.334373708 Ry :2PP002: 2P* -96.690832107 Ry :2P 002: 2P -94.003560153 Ry :3S 002: 3S -13.091704202 Ry :3PP002: 3P* -9.180675204 Ry :3P 002: 3P -8.811635794 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.924 0.000 0.000 143.924 :1S 003: 1S -1169.979362981 Ry :2S 003: 2S -157.590169687 Ry :2PP003: 2P* -143.328407247 Ry :2P 003: 2P -138.300399681 Ry :3S 003: 3S -23.588865828 Ry :3PP003: 3P* -18.410087471 Ry :3P 003: 3P -17.639319313 Ry :3DD003: 3D* -8.552492416 Ry :3D 003: 3D -8.417996557 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733417961 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948194 0.000000 14883.122382 14889.070576 :RTO002: 2 38.931237 0.000000 34991.547661 35030.478899 :RTO003: 3 135.808002 0.000000 59854.015274 59989.823276 :RTO004: 4 23.398997 0.000000 439.210894 462.609891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174364 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966545 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530891 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176315 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0006436 for atom 1 spin 1) 0.0002130 :BIG check (qbig,qrms,qtot) 0.215D-03 0.237D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15013 DISTAN 0.0002895 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0006191 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 1.0126 Expected 0.0181 Next 0.0158 All 1.0112 :INFO : Bounds 0.503D-01 0.200D+00 0.634D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.843 RED 1.013 PRED 0.018 NEXT 0.016 :INFO : DMIXM and Projections 0.503D-01 0.158D-01 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.216D-03 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.366D-03 |PRATT|= 0.132D-02 ANGLE= 147.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.627 0.000 0.000 175.627 partial forces :FOR003: 3.ATOM 1.747 0.000 0.000 1.747 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.627 partial forces :FCA003: 3.ATOM 0.000 0.000 1.747 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.627000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.747000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.71040 *10**21 V / m**2 V20 TOT/SRF= 0.61523 -0.03349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35520 0.00000 0.00000 -0.35520 0.00000 0.00000 0.00000 -0.35520 0.00000 0.00000 -0.35520 0.00000 0.00000 0.00000 0.71040 0.00000 0.00000 0.71040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.79598 *10**21 V / m**2 V20 TOT/SRF= -2.42139 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39799 0.00000 0.00000 1.39799 0.00000 0.00000 0.00000 1.39799 0.00000 0.00000 1.39799 0.00000 0.00000 0.00000 -2.79598 0.00000 0.00000 -2.79598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83362 *10**21 V / m**2 V20 TOT/SRF= -1.58796 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91681 0.00000 0.00000 0.91681 0.00000 0.00000 0.00000 0.91681 0.00000 0.00000 0.91681 0.00000 0.00000 0.00000 -1.83362 0.00000 0.00000 -1.83362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68021 *10**21 V / m**2 V20 TOT/SRF= 1.45511 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68021 0.00000 0.00000 1.68021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.398 0.000 0.000 780.398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.173 0.000 0.000 -142.173 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038869E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038869E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435574E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637922E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637922E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171101E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171101E-01 :DEN : DENSITY INTEGRALS = -11403.543657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45173 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45173 -0.76317 v5,v5c,v5x -0.36602 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78469 -0.59167 v5,v5c,v5x 0.19302 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835829 -3.4835829 -3.4788744 -3.4788744 -3.4730782 :EIG00006: -3.4720627 -2.0988389 -2.0987722 -2.0979205 -2.0978920 :EIG00011: -2.0977944 -2.0977944 -2.0977406 -2.0977406 -2.0965409 :EIG00016: -2.0965333 -2.0872554 -2.0826554 -1.3188046 -1.2844167 :EIG00021: -0.7669231 -0.7669231 -0.7626982 -0.7591814 -0.7591814 :EIG00026: -0.7488794 -0.4059791 -0.3169528 0.0156470 0.0182915 :EIG00031: 0.0182915 0.0391467 0.1086741 0.1086741 0.1356039 :EIG00036: 0.1762475 0.2074185 0.2074185 0.2525047 0.2775185 :EIG00041: 0.2775185 0.3559431 0.3927626 0.3950732 0.4223560 :EIG00046: 0.4223560 0.4389331 0.5192199 0.6255768 0.6255768 :EIG00051: 0.6770903 0.6781847 0.7129008 0.7232808 0.8581698 :EIG00056: 0.8863377 0.9141536 0.9264835 0.9314790 0.9534361 :EIG00061: 0.9534361 0.9553468 0.9752277 0.9752277 1.0668404 :EIG00066: 1.0668404 1.0899983 1.1743859 1.2648316 1.2648316 :EIG00071: 1.2708121 1.3248234 1.4001301 1.4472581 1.4522585 :EIG00076: 1.4522585 1.4640638 1.4640638 1.5429796 1.6150118 :EIG00081: 1.6231848 1.7366667 1.7366667 1.7552118 1.8074372 :EIG00086: 1.8136786 1.8136786 1.8223124 1.8753125 1.9959523 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200629 0.240825 2.00000000 :BAN00039: 39 0.215581 0.297525 2.00000000 :BAN00040: 40 0.234430 0.297525 2.00000000 :BAN00041: 41 0.267132 0.324516 2.00000000 :BAN00042: 42 0.298324 0.357624 2.00000000 :BAN00043: 43 0.304956 0.395071 2.00000000 :BAN00044: 44 0.304956 0.399598 2.00000000 :BAN00045: 45 0.357530 0.422534 1.93168199 :BAN00046: 46 0.358725 0.422534 1.90215119 :BAN00047: 47 0.379256 0.521358 0.08624990 :BAN00048: 48 0.379256 0.534127 0.07991692 :BAN00049: 49 0.464535 0.625577 0.00000000 :BAN00050: 50 0.464535 0.625577 0.00000000 :BAN00051: 51 0.662033 0.781362 0.00000000 :BAN00052: 52 0.678185 0.807571 0.00000000 :BAN00053: 53 0.712901 0.835209 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2753 1.1695 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.957791 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725294 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812709 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496655 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617215 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999985 :SUM : SUM OF EIGENVALUES = -100.158434920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378765249 Ry :2S 001: 2S -59.303319476 Ry :2PP001: 2P* -51.005506489 Ry :2P 001: 2P -50.088085826 Ry :3S 001: 3S -5.971969835 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.821 0.000 0.000 -604.821 :1S 002: 1S -860.201287132 Ry :2S 002: 2S -108.334376132 Ry :2PP002: 2P* -96.690834614 Ry :2P 002: 2P -94.003562649 Ry :3S 002: 3S -13.091704235 Ry :3PP002: 3P* -9.180675220 Ry :3P 002: 3P -8.811635766 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.917 0.000 0.000 143.917 :1S 003: 1S -1169.979362446 Ry :2S 003: 2S -157.590169025 Ry :2PP003: 2P* -143.328406621 Ry :2P 003: 2P -138.300399049 Ry :3S 003: 3S -23.588864638 Ry :3PP003: 3P* -18.410086291 Ry :3P 003: 3P -17.639318124 Ry :3DD003: 3D* -8.552491268 Ry :3D 003: 3D -8.417995406 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733418755 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948201 0.000000 14883.122584 14889.070785 :RTO002: 2 38.931202 0.000000 34991.547734 35030.478936 :RTO003: 3 135.807986 0.000000 59854.015319 59989.823305 :RTO004: 4 23.398999 0.000000 439.210894 462.609893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530513 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379564 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379579 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001918 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000081 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000113 :DIS : CHARGE DISTANCE ( 0.0006532 for atom 1 spin 1) 0.0002161 :BIG check (qbig,qrms,qtot) 0.218D-03 0.241D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15015 DISTAN 0.0002939 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0006270 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 1.0141 Expected 0.0158 Next 0.0156 All 1.0129 :INFO : Bounds 0.496D-01 0.200D+00 0.641D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.877 RED 1.014 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.496D-01 0.156D-01 :DIRP : |BROYD|= 0.532D-04 |PRATT|= 0.219D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.132D-02 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176347 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379587 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722255 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.577 0.000 0.000 175.577 partial forces :FOR003: 3.ATOM 1.744 0.000 0.000 1.744 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.577 partial forces :FCA003: 3.ATOM 0.000 0.000 1.744 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.577000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.744000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.71132 *10**21 V / m**2 V20 TOT/SRF= 0.61602 -0.03348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35566 0.00000 0.00000 -0.35566 0.00000 0.00000 0.00000 -0.35566 0.00000 0.00000 -0.35566 0.00000 0.00000 0.00000 0.71132 0.00000 0.00000 0.71132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79548 *10**21 V / m**2 V20 TOT/SRF= -2.42096 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39774 0.00000 0.00000 1.39774 0.00000 0.00000 0.00000 1.39774 0.00000 0.00000 1.39774 0.00000 0.00000 0.00000 -2.79548 0.00000 0.00000 -2.79548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83369 *10**21 V / m**2 V20 TOT/SRF= -1.58802 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91684 0.00000 0.00000 0.91684 0.00000 0.00000 0.00000 0.91684 0.00000 0.00000 0.91684 0.00000 0.00000 0.00000 -1.83369 0.00000 0.00000 -1.83369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68020 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68020 0.00000 0.00000 1.68020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.373 0.000 0.000 780.373 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.220 0.000 0.000 -142.220 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637935E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637935E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171101E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171101E-01 :DEN : DENSITY INTEGRALS = -11403.543566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45173 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45173 -0.76317 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78469 -0.59167 v5,v5c,v5x 0.19302 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835819 -3.4835819 -3.4788734 -3.4788734 -3.4730808 :EIG00006: -3.4720652 -2.0988404 -2.0987737 -2.0979220 -2.0978935 :EIG00011: -2.0977960 -2.0977960 -2.0977421 -2.0977421 -2.0965425 :EIG00016: -2.0965349 -2.0872553 -2.0826554 -1.3188039 -1.2844160 :EIG00021: -0.7669231 -0.7669231 -0.7626981 -0.7591814 -0.7591814 :EIG00026: -0.7488792 -0.4059798 -0.3169537 0.0156475 0.0182922 :EIG00031: 0.0182922 0.0391473 0.1086748 0.1086748 0.1356031 :EIG00036: 0.1762479 0.2074176 0.2074176 0.2525055 0.2775176 :EIG00041: 0.2775176 0.3559418 0.3927613 0.3950747 0.4223551 :EIG00046: 0.4223551 0.4389341 0.5192195 0.6255758 0.6255758 :EIG00051: 0.6770896 0.6781842 0.7129002 0.7232811 0.8581696 :EIG00056: 0.8863375 0.9141531 0.9264832 0.9314785 0.9534359 :EIG00061: 0.9534359 0.9553466 0.9752275 0.9752275 1.0668401 :EIG00066: 1.0668401 1.0899977 1.1743860 1.2648312 1.2648312 :EIG00071: 1.2708114 1.3248229 1.4001297 1.4472573 1.4522581 :EIG00076: 1.4522581 1.4640635 1.4640635 1.5429792 1.6150114 :EIG00081: 1.6231847 1.7366662 1.7366662 1.7552120 1.8074370 :EIG00086: 1.8136781 1.8136781 1.8223121 1.8753117 1.9959518 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200629 0.240824 2.00000000 :BAN00039: 39 0.215580 0.297524 2.00000000 :BAN00040: 40 0.234430 0.297524 2.00000000 :BAN00041: 41 0.267131 0.324516 2.00000000 :BAN00042: 42 0.298324 0.357623 2.00000000 :BAN00043: 43 0.304955 0.395073 2.00000000 :BAN00044: 44 0.304955 0.399597 2.00000000 :BAN00045: 45 0.357529 0.422533 1.93168337 :BAN00046: 46 0.358724 0.422533 1.90215249 :BAN00047: 47 0.379255 0.521358 0.08624929 :BAN00048: 48 0.379255 0.534126 0.07991486 :BAN00049: 49 0.464535 0.625576 0.00000000 :BAN00050: 50 0.464535 0.625576 0.00000000 :BAN00051: 51 0.662033 0.781362 0.00000000 :BAN00052: 52 0.678184 0.807570 0.00000000 :BAN00053: 53 0.712900 0.835209 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2753 1.1695 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.956699 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725333 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812722 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496655 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617226 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158468624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764314 Ry :2S 001: 2S -59.303319201 Ry :2PP001: 2P* -51.005506130 Ry :2P 001: 2P -50.088085475 Ry :3S 001: 3S -5.971970042 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.804 0.000 0.000 -604.804 :1S 002: 1S -860.201289258 Ry :2S 002: 2S -108.334378099 Ry :2PP002: 2P* -96.690836612 Ry :2P 002: 2P -94.003564643 Ry :3S 002: 3S -13.091705811 Ry :3PP002: 3P* -9.180676792 Ry :3P 002: 3P -8.811637330 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.955 0.000 0.000 143.955 :1S 003: 1S -1169.979362680 Ry :2S 003: 2S -157.590169148 Ry :2PP003: 2P* -143.328406766 Ry :2P 003: 2P -138.300399191 Ry :3S 003: 3S -23.588864553 Ry :3PP003: 3P* -18.410086210 Ry :3P 003: 3P -17.639318039 Ry :3DD003: 3D* -8.552491194 Ry :3D 003: 3D -8.417995331 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733417653 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948199 0.000000 14883.122582 14889.070782 :RTO002: 2 38.931217 0.000000 34991.547744 35030.478961 :RTO003: 3 135.807981 0.000000 59854.015343 59989.823324 :RTO004: 4 23.398997 0.000000 439.210893 462.609890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174364 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379562 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176347 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379587 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001898 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000084 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000125 :DIS : CHARGE DISTANCE ( 0.0006520 for atom 1 spin 1) 0.0002157 :BIG check (qbig,qrms,qtot) 0.217D-03 0.240D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15012 DISTAN 0.0002910 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0006212 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 0.9904 Expected 0.0156 Next 0.0157 All 0.9907 :INFO : Bounds 0.501D-01 0.200D+00 0.635D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 0.990 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.501D-01 0.157D-01 :DIRP : |BROYD|= 0.122D-04 |PRATT|= 0.220D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.543D-04 |PRATT|= 0.132D-02 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530896 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379589 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722251 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.569 0.000 0.000 175.569 partial forces :FOR003: 3.ATOM 1.735 0.000 0.000 1.735 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.569 partial forces :FCA003: 3.ATOM 0.000 0.000 1.735 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.735000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.71161 *10**21 V / m**2 V20 TOT/SRF= 0.61627 -0.03348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35580 0.00000 0.00000 -0.35580 0.00000 0.00000 0.00000 -0.35580 0.00000 0.00000 -0.35580 0.00000 0.00000 0.00000 0.71161 0.00000 0.00000 0.71161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79534 *10**21 V / m**2 V20 TOT/SRF= -2.42084 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39767 0.00000 0.00000 1.39767 0.00000 0.00000 0.00000 1.39767 0.00000 0.00000 1.39767 0.00000 0.00000 0.00000 -2.79534 0.00000 0.00000 -2.79534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83372 *10**21 V / m**2 V20 TOT/SRF= -1.58805 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91686 0.00000 0.00000 0.91686 0.00000 0.00000 0.00000 0.91686 0.00000 0.00000 0.91686 0.00000 0.00000 0.00000 -1.83372 0.00000 0.00000 -1.83372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.366 0.000 0.000 780.366 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.237 0.000 0.000 -142.237 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038722E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038722E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435692E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637937E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637937E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171100E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171100E-01 :DEN : DENSITY INTEGRALS = -11403.543545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45173 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45173 -0.76317 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78469 -0.59167 v5,v5c,v5x 0.19302 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835816 -3.4835816 -3.4788731 -3.4788731 -3.4730814 :EIG00006: -3.4720659 -2.0988409 -2.0987743 -2.0979226 -2.0978941 :EIG00011: -2.0977966 -2.0977966 -2.0977427 -2.0977427 -2.0965431 :EIG00016: -2.0965355 -2.0872552 -2.0826552 -1.3188035 -1.2844156 :EIG00021: -0.7669230 -0.7669230 -0.7626979 -0.7591813 -0.7591813 :EIG00026: -0.7488791 -0.4059801 -0.3169540 0.0156478 0.0182926 :EIG00031: 0.0182926 0.0391476 0.1086752 0.1086752 0.1356028 :EIG00036: 0.1762480 0.2074173 0.2074173 0.2525057 0.2775173 :EIG00041: 0.2775173 0.3559414 0.3927610 0.3950751 0.4223548 :EIG00046: 0.4223548 0.4389345 0.5192194 0.6255755 0.6255755 :EIG00051: 0.6770895 0.6781841 0.7129000 0.7232812 0.8581696 :EIG00056: 0.8863376 0.9141530 0.9264832 0.9314784 0.9534359 :EIG00061: 0.9534359 0.9553467 0.9752275 0.9752275 1.0668400 :EIG00066: 1.0668400 1.0899975 1.1743860 1.2648311 1.2648311 :EIG00071: 1.2708111 1.3248228 1.4001295 1.4472571 1.4522580 :EIG00076: 1.4522580 1.4640634 1.4640634 1.5429791 1.6150114 :EIG00081: 1.6231847 1.7366661 1.7366661 1.7552121 1.8074369 :EIG00086: 1.8136780 1.8136780 1.8223120 1.8753114 1.9959517 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200628 0.240824 2.00000000 :BAN00039: 39 0.215580 0.297524 2.00000000 :BAN00040: 40 0.234430 0.297524 2.00000000 :BAN00041: 41 0.267131 0.324516 2.00000000 :BAN00042: 42 0.298324 0.357622 2.00000000 :BAN00043: 43 0.304954 0.395073 2.00000000 :BAN00044: 44 0.304954 0.399597 2.00000000 :BAN00045: 45 0.357528 0.422533 1.93168374 :BAN00046: 46 0.358724 0.422533 1.90215286 :BAN00047: 47 0.379254 0.521358 0.08624910 :BAN00048: 48 0.379254 0.534126 0.07991430 :BAN00049: 49 0.464535 0.625576 0.00000000 :BAN00050: 50 0.464535 0.625576 0.00000000 :BAN00051: 51 0.662033 0.781362 0.00000000 :BAN00052: 52 0.678184 0.807570 0.00000000 :BAN00053: 53 0.712900 0.835209 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2753 1.1694 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.956385 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725341 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812725 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496654 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617231 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158477321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764013 Ry :2S 001: 2S -59.303319007 Ry :2PP001: 2P* -51.005505921 Ry :2P 001: 2P -50.088085267 Ry :3S 001: 3S -5.971970024 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.799 0.000 0.000 -604.799 :1S 002: 1S -860.201290155 Ry :2S 002: 2S -108.334378924 Ry :2PP002: 2P* -96.690837452 Ry :2P 002: 2P -94.003565481 Ry :3S 002: 3S -13.091706422 Ry :3PP002: 3P* -9.180677402 Ry :3P 002: 3P -8.811637936 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.969 0.000 0.000 143.969 :1S 003: 1S -1169.979362609 Ry :2S 003: 2S -157.590169050 Ry :2PP003: 2P* -143.328406675 Ry :2P 003: 2P -138.300399098 Ry :3S 003: 3S -23.588864398 Ry :3PP003: 3P* -18.410086056 Ry :3P 003: 3P -17.639317885 Ry :3DD003: 3D* -8.552491043 Ry :3D 003: 3D -8.417995180 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733417110 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948199 0.000000 14883.122585 14889.070783 :RTO002: 2 38.931223 0.000000 34991.547752 35030.478975 :RTO003: 3 135.807980 0.000000 59854.015347 59989.823327 :RTO004: 4 23.398997 0.000000 439.210893 462.609889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174373 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379561 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530896 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379589 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000129 :DIS : CHARGE DISTANCE ( 0.0006528 for atom 1 spin 1) 0.0002158 :BIG check (qbig,qrms,qtot) 0.218D-03 0.240D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15011 DISTAN 0.0002903 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0006198 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 0.9977 Expected 0.0157 Next 0.0163 All 0.9978 :INFO : Bounds 0.502D-01 0.200D+00 0.613D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.947 RED 0.998 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.502D-01 0.163D-01 :DIRP : |BROYD|= 0.416D-04 |PRATT|= 0.222D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.132D-02 ANGLE= 14.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379594 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.567 0.000 0.000 175.567 partial forces :FOR003: 3.ATOM 1.732 0.000 0.000 1.732 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.567 partial forces :FCA003: 3.ATOM 0.000 0.000 1.732 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.567000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.732000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40767E+00 :EFG001: EFG = 0.71243 *10**21 V / m**2 V20 TOT/SRF= 0.61698 -0.03348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35621 0.00000 0.00000 -0.35621 0.00000 0.00000 0.00000 -0.35621 0.00000 0.00000 -0.35621 0.00000 0.00000 0.00000 0.71243 0.00000 0.00000 0.71243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79493 *10**21 V / m**2 V20 TOT/SRF= -2.42048 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39747 0.00000 0.00000 1.39747 0.00000 0.00000 0.00000 1.39747 0.00000 0.00000 1.39747 0.00000 0.00000 0.00000 -2.79493 0.00000 0.00000 -2.79493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10436E+00 :EFG003: EFG = -1.83381 *10**21 V / m**2 V20 TOT/SRF= -1.58812 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91690 0.00000 0.00000 0.91690 0.00000 0.00000 0.00000 0.91690 0.00000 0.00000 0.91690 0.00000 0.00000 0.00000 -1.83381 0.00000 0.00000 -1.83381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.314 0.000 0.000 780.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.233 0.000 0.000 -142.233 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038629E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038629E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435764E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435764E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637945E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637945E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171100E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171100E-01 :DEN : DENSITY INTEGRALS = -11403.543480 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45172 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21490 -0.45172 -0.76317 v5,v5c,v5x -0.36602 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78469 -0.59167 v5,v5c,v5x 0.19302 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835801 -3.4835801 -3.4788716 -3.4788716 -3.4730830 :EIG00006: -3.4720674 -2.0988403 -2.0987736 -2.0979219 -2.0978934 :EIG00011: -2.0977960 -2.0977960 -2.0977421 -2.0977421 -2.0965425 :EIG00016: -2.0965350 -2.0872562 -2.0826562 -1.3188051 -1.2844172 :EIG00021: -0.7669241 -0.7669241 -0.7626987 -0.7591824 -0.7591824 :EIG00026: -0.7488799 -0.4059793 -0.3169535 0.0156464 0.0182910 :EIG00031: 0.0182910 0.0391460 0.1086736 0.1086736 0.1356030 :EIG00036: 0.1762491 0.2074176 0.2074176 0.2525076 0.2775178 :EIG00041: 0.2775178 0.3559410 0.3927605 0.3950772 0.4223550 :EIG00046: 0.4223550 0.4389363 0.5192193 0.6255753 0.6255753 :EIG00051: 0.6770889 0.6781839 0.7128994 0.7232822 0.8581690 :EIG00056: 0.8863364 0.9141522 0.9264821 0.9314784 0.9534359 :EIG00061: 0.9534359 0.9553459 0.9752270 0.9752270 1.0668395 :EIG00066: 1.0668395 1.0899970 1.1743858 1.2648307 1.2648307 :EIG00071: 1.2708109 1.3248219 1.4001299 1.4472573 1.4522581 :EIG00076: 1.4522581 1.4640627 1.4640627 1.5429798 1.6150111 :EIG00081: 1.6231844 1.7366658 1.7366658 1.7552115 1.8074365 :EIG00086: 1.8136777 1.8136777 1.8223114 1.8753111 1.9959510 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200629 0.240825 2.00000000 :BAN00039: 39 0.215580 0.297525 2.00000000 :BAN00040: 40 0.234430 0.297525 2.00000000 :BAN00041: 41 0.267132 0.324517 2.00000000 :BAN00042: 42 0.298325 0.357622 2.00000000 :BAN00043: 43 0.304954 0.395075 2.00000000 :BAN00044: 44 0.304954 0.399596 2.00000000 :BAN00045: 45 0.357528 0.422533 1.93168456 :BAN00046: 46 0.358724 0.422533 1.90215348 :BAN00047: 47 0.379254 0.521358 0.08624906 :BAN00048: 48 0.379254 0.534126 0.07991291 :BAN00049: 49 0.464536 0.625575 0.00000000 :BAN00050: 50 0.464536 0.625575 0.00000000 :BAN00051: 51 0.662032 0.781361 0.00000000 :BAN00052: 52 0.678184 0.807570 0.00000000 :BAN00053: 53 0.712899 0.835209 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50314 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053934 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2753 1.1694 2.4392 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.955436 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725364 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812738 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496655 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617223 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158484852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378764459 Ry :2S 001: 2S -59.303319544 Ry :2PP001: 2P* -51.005506467 Ry :2P 001: 2P -50.088085812 Ry :3S 001: 3S -5.971969607 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.768 0.000 0.000 -604.768 :1S 002: 1S -860.201289301 Ry :2S 002: 2S -108.334378145 Ry :2PP002: 2P* -96.690836662 Ry :2P 002: 2P -94.003564692 Ry :3S 002: 3S -13.091705792 Ry :3PP002: 3P* -9.180676774 Ry :3P 002: 3P -8.811637311 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.966 0.000 0.000 143.966 :1S 003: 1S -1169.979363982 Ry :2S 003: 2S -157.590170331 Ry :2PP003: 2P* -143.328407974 Ry :2P 003: 2P -138.300400394 Ry :3S 003: 3S -23.588865499 Ry :3PP003: 3P* -18.410087159 Ry :3P 003: 3P -17.639318985 Ry :3DD003: 3D* -8.552492151 Ry :3D 003: 3D -8.417996287 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733418992 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948191 0.000000 14883.122601 14889.070791 :RTO002: 2 38.931211 0.000000 34991.547734 35030.478946 :RTO003: 3 135.807985 0.000000 59854.015386 59989.823371 :RTO004: 4 23.398998 0.000000 439.210892 462.609891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174376 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379566 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379594 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001892 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000088 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000125 :DIS : CHARGE DISTANCE ( 0.0006488 for atom 1 spin 1) 0.0002148 :BIG check (qbig,qrms,qtot) 0.216D-03 0.239D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15008 DISTAN 0.0002879 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0006151 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.9922 Expected 0.0163 Next 0.0120 All 0.9924 :INFO : Bounds 0.506D-01 0.200D+00 0.836D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.977 RED 0.992 PRED 0.016 NEXT 0.012 :INFO : DMIXM and Projections 0.506D-01 0.120D-01 :DIRP : |BROYD|= 0.239D-03 |PRATT|= 0.224D-03 ANGLE= 143.3 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.132D-02 ANGLE= 166.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176312 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379582 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722250 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.546 0.000 0.000 175.546 partial forces :FOR003: 3.ATOM 1.733 0.000 0.000 1.733 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.546 partial forces :FCA003: 3.ATOM 0.000 0.000 1.733 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.546000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.733000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.70762 *10**21 V / m**2 V20 TOT/SRF= 0.61282 -0.03350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35381 0.00000 0.00000 -0.35381 0.00000 0.00000 0.00000 -0.35381 0.00000 0.00000 -0.35381 0.00000 0.00000 0.00000 0.70762 0.00000 0.00000 0.70762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.79710 *10**21 V / m**2 V20 TOT/SRF= -2.42236 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39855 0.00000 0.00000 1.39855 0.00000 0.00000 0.00000 1.39855 0.00000 0.00000 1.39855 0.00000 0.00000 0.00000 -2.79710 0.00000 0.00000 -2.79710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10437E+00 :EFG003: EFG = -1.83343 *10**21 V / m**2 V20 TOT/SRF= -1.58780 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91671 0.00000 0.00000 0.91671 0.00000 0.00000 0.00000 0.91671 0.00000 0.00000 0.91671 0.00000 0.00000 0.00000 -1.83343 0.00000 0.00000 -1.83343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.566 0.000 0.000 780.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.296 0.000 0.000 -142.296 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435350E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637892E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637892E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171098E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171098E-01 :DEN : DENSITY INTEGRALS = -11403.543826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45175 0.32807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21492 -0.45175 -0.76316 v5,v5c,v5x -0.36601 0.32807 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19302 0.78469 -0.59167 v5,v5c,v5x 0.19302 0.78469 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835886 -3.4835886 -3.4788800 -3.4788800 -3.4730720 :EIG00006: -3.4720565 -2.0988469 -2.0987802 -2.0979286 -2.0979000 :EIG00011: -2.0978024 -2.0978024 -2.0977485 -2.0977485 -2.0965488 :EIG00016: -2.0965413 -2.0872489 -2.0826490 -1.3187943 -1.2844062 :EIG00021: -0.7669166 -0.7669166 -0.7626925 -0.7591749 -0.7591749 :EIG00026: -0.7488737 -0.4059855 -0.3169576 0.0156554 0.0183015 :EIG00031: 0.0183015 0.0391567 0.1086844 0.1086844 0.1356010 :EIG00036: 0.1762413 0.2074159 0.2074159 0.2524961 0.2775142 :EIG00041: 0.2775142 0.3559443 0.3927641 0.3950645 0.4223540 :EIG00046: 0.4223540 0.4389255 0.5192196 0.6255762 0.6255762 :EIG00051: 0.6770927 0.6781844 0.7129031 0.7232756 0.8581731 :EIG00056: 0.8863438 0.9141570 0.9264890 0.9314782 0.9534353 :EIG00061: 0.9534353 0.9553508 0.9752299 0.9752299 1.0668426 :EIG00066: 1.0668426 1.0900004 1.1743868 1.2648327 1.2648327 :EIG00071: 1.2708110 1.3248271 1.4001274 1.4472553 1.4522570 :EIG00076: 1.4522570 1.4640666 1.4640666 1.5429749 1.6150123 :EIG00081: 1.6231862 1.7366676 1.7366676 1.7552153 1.8074389 :EIG00086: 1.8136784 1.8136784 1.8223153 1.8753131 1.9959547 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200623 0.240820 2.00000000 :BAN00039: 39 0.215578 0.297519 2.00000000 :BAN00040: 40 0.234426 0.297519 2.00000000 :BAN00041: 41 0.267127 0.324510 2.00000000 :BAN00042: 42 0.298321 0.357625 2.00000000 :BAN00043: 43 0.304955 0.395063 2.00000000 :BAN00044: 44 0.304955 0.399600 2.00000000 :BAN00045: 45 0.357530 0.422532 1.93167869 :BAN00046: 46 0.358725 0.422532 1.90214951 :BAN00047: 47 0.379255 0.521357 0.08624920 :BAN00048: 48 0.379255 0.534125 0.07992260 :BAN00049: 49 0.464531 0.625576 0.00000000 :BAN00050: 50 0.464531 0.625576 0.00000000 :BAN00051: 51 0.662036 0.781363 0.00000000 :BAN00052: 52 0.678184 0.807571 0.00000000 :BAN00053: 53 0.712903 0.835209 0.00000000 Energy to separate low and high energystates: -0.04890 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50313 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3055 1.2754 1.1695 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4390 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3707 0.2147 6.1152 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.961468 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0977 0.0003 -2.0062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5996 0.2170 0.0567 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725293 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812662 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496650 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617281 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158462383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378759927 Ry :2S 001: 2S -59.303314275 Ry :2PP001: 2P* -51.005501155 Ry :2P 001: 2P -50.088080506 Ry :3S 001: 3S -5.971971062 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.914 0.000 0.000 -604.914 :1S 002: 1S -860.201298940 Ry :2S 002: 2S -108.334387004 Ry :2PP002: 2P* -96.690845663 Ry :2P 002: 2P -94.003573674 Ry :3S 002: 3S -13.091712446 Ry :3PP002: 3P* -9.180683399 Ry :3P 002: 3P -8.811643890 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.015 0.000 0.000 144.015 :1S 003: 1S -1169.979355086 Ry :2S 003: 2S -157.590161788 Ry :2PP003: 2P* -143.328399367 Ry :2P 003: 2P -138.300391798 Ry :3S 003: 3S -23.588857585 Ry :3PP003: 3P* -18.410079238 Ry :3P 003: 3P -17.639311077 Ry :3DD003: 3D* -8.552484223 Ry :3D 003: 3D -8.417988363 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733405951 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948243 0.000000 14883.122550 14889.070793 :RTO002: 2 38.931308 0.000000 34991.547888 35030.479196 :RTO003: 3 135.807937 0.000000 59854.015171 59989.823108 :RTO004: 4 23.398986 0.000000 439.210892 462.609878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379534 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176312 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379582 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001840 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0006848 for atom 1 spin 1) 0.0002230 :BIG check (qbig,qrms,qtot) 0.228D-03 0.251D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15023 DISTAN 0.0003021 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0006443 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 1.0483 Expected 0.0120 Next 0.1517 All 1.0475 :INFO : Bounds 0.483D-01 0.200D+00 0.659D+00 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.821 RED 1.048 PRED 0.012 NEXT 0.152 :INFO : DMIXM and Projections 0.483D-01 0.152D+00 :DIRP : |BROYD|= 0.634D-02 |PRATT|= 0.272D-03 ANGLE= 35.5 DEGREES :DIRB : |BROYD|= 0.233D-01 |PRATT|= 0.133D-02 ANGLE= 15.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1888611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379954 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.652 0.000 0.000 175.652 partial forces :FOR003: 3.ATOM 1.719 0.000 0.000 1.719 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.652 partial forces :FCA003: 3.ATOM 0.000 0.000 1.719 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.652000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.719000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40781E+00 :EFG001: EFG = 0.80130 *10**21 V / m**2 V20 TOT/SRF= 0.69394 -0.03318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40065 0.00000 0.00000 -0.40065 0.00000 0.00000 0.00000 -0.40065 0.00000 0.00000 -0.40065 0.00000 0.00000 0.00000 0.80130 0.00000 0.00000 0.80130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.75131 *10**21 V / m**2 V20 TOT/SRF= -2.38270 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37566 0.00000 0.00000 1.37566 0.00000 0.00000 0.00000 1.37566 0.00000 0.00000 1.37566 0.00000 0.00000 0.00000 -2.75131 0.00000 0.00000 -2.75131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10427E+00 :EFG003: EFG = -1.83921 *10**21 V / m**2 V20 TOT/SRF= -1.59280 -0.02235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91960 0.00000 0.00000 0.91960 0.00000 0.00000 0.00000 0.91960 0.00000 0.00000 0.91960 0.00000 0.00000 0.00000 -1.83921 0.00000 0.00000 -1.83921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54423E+00 :EFG004: EFG = 1.67954 *10**21 V / m**2 V20 TOT/SRF= 1.45453 0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83977 0.00000 0.00000 -0.83977 0.00000 0.00000 0.00000 -0.83977 0.00000 0.00000 -0.83977 0.00000 0.00000 0.00000 1.67954 0.00000 0.00000 1.67954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.020 0.000 0.000 777.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.809 0.000 0.000 -142.809 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444499E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639242E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639242E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171145E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171145E-01 :DEN : DENSITY INTEGRALS = -11403.535159 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45124 0.32801 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21457 -0.45124 -0.76333 v5,v5c,v5x -0.36605 0.32801 -0.69406 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19298 0.78464 -0.59165 v5,v5c,v5x 0.19298 0.78464 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834617 -3.4834617 -3.4787535 -3.4787535 -3.4733359 :EIG00006: -3.4723207 -2.0988032 -2.0987366 -2.0978845 -2.0978560 :EIG00011: -2.0977630 -2.0977630 -2.0977091 -2.0977091 -2.0965109 :EIG00016: -2.0965034 -2.0873482 -2.0827478 -1.3189188 -1.2845323 :EIG00021: -0.7670223 -0.7670223 -0.7627753 -0.7592807 -0.7592807 :EIG00026: -0.7489562 -0.4059230 -0.3169304 0.0155499 0.0181802 :EIG00031: 0.0181802 0.0390314 0.1085607 0.1085607 0.1356004 :EIG00036: 0.1763581 0.2073967 0.2073967 0.2526677 0.2775294 :EIG00041: 0.2775294 0.3558345 0.3926596 0.3952718 0.4223235 :EIG00046: 0.4223235 0.4390910 0.5192033 0.6255209 0.6255209 :EIG00051: 0.6770174 0.6781627 0.7128312 0.7233708 0.8581106 :EIG00056: 0.8862371 0.9140775 0.9263853 0.9314622 0.9534374 :EIG00061: 0.9534374 0.9552777 0.9751823 0.9751823 1.0667914 :EIG00066: 1.0667914 1.0899325 1.1743780 1.2647964 1.2647964 :EIG00071: 1.2707874 1.3247400 1.4001427 1.4472564 1.4522607 :EIG00076: 1.4522607 1.4640033 1.4640033 1.5430314 1.6149834 :EIG00081: 1.6231592 1.7366298 1.7366298 1.7551690 1.8074010 :EIG00086: 1.8136551 1.8136551 1.8222496 1.8752563 1.9958887 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200703 0.240865 2.00000000 :BAN00039: 39 0.215578 0.297574 2.00000000 :BAN00040: 40 0.234468 0.297574 2.00000000 :BAN00041: 41 0.267165 0.324590 2.00000000 :BAN00042: 42 0.298345 0.357516 2.00000000 :BAN00043: 43 0.304904 0.395270 2.00000000 :BAN00044: 44 0.304904 0.399499 2.00000000 :BAN00045: 45 0.357455 0.422502 1.93182177 :BAN00046: 46 0.358660 0.422502 1.90225521 :BAN00047: 47 0.379182 0.521343 0.08622153 :BAN00048: 48 0.379182 0.534137 0.07970149 :BAN00049: 49 0.464580 0.625521 0.00000000 :BAN00050: 50 0.464580 0.625521 0.00000000 :BAN00051: 51 0.661960 0.781318 0.00000000 :BAN00052: 52 0.678163 0.807542 0.00000000 :BAN00053: 53 0.712831 0.835197 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90457 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50316 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1894 0.0269 2.1228 4.3116 0.0000 1.3061 1.2739 1.1688 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3707 0.2147 6.1153 0.3392 0.0207 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.838758 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611410.0156 0.0104 0.5466 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1973 1.5996 0.2170 0.0566 0.3255 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.725901 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538148 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1673 0.0109 0.1191 :VZZ003: EFG INSIDE SPHERE 3 = -1.814236 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496692 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1707 0.0026 0.1446 :VZZ004: EFG INSIDE SPHERE 4 = 1.616915 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160454386 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6348827907 = 26.2377657798 sum_i Sigma_oo(i)*n(i)/2= 82.3195937147 *n/2= 82.2968229119 :EORB -0.685292617994 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378819468 Ry :2S 001: 2S -59.303411357 Ry :2PP001: 2P* -51.005595484 Ry :2P 001: 2P -50.088175051 Ry :3S 001: 3S -5.971983451 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.871 0.000 0.000 -602.871 :1S 002: 1S -860.201225201 Ry :2S 002: 2S -108.334319198 Ry :2PP002: 2P* -96.690776674 Ry :2P 002: 2P -94.003504846 Ry :3S 002: 3S -13.091669722 Ry :3PP002: 3P* -9.180640970 Ry :3P 002: 3P -8.811601996 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.459 0.000 0.000 144.459 :1S 003: 1S -1169.979481349 Ry :2S 003: 2S -157.590281155 Ry :2PP003: 2P* -143.328519990 Ry :2P 003: 2P -138.300512221 Ry :3S 003: 3S -23.588965523 Ry :3PP003: 3P* -18.410187322 Ry :3P 003: 3P -17.639418930 Ry :3DD003: 3D* -8.552592470 Ry :3D 003: 3D -8.418096526 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733549883 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.947443 0.000000 14883.122816 14889.070259 :RTO002: 2 38.930533 0.000000 34991.545842 35030.476375 :RTO003: 3 135.808464 0.000000 59854.018635 59989.827100 :RTO004: 4 23.399084 0.000000 439.210882 462.609965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379850 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1888611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379954 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002245 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000541 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000460 :DIS : CHARGE DISTANCE ( 0.0002245 for atom 2 spin 1) 0.0001189 :BIG check (qbig,qrms,qtot) 0.748D-04 0.989D-04 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14728 DISTAN 0.0001874 :CHARG: CLM CHARGE TOTAL 5.64589 DISTAN 0.0000631 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.4441 Expected 0.1517 Next 0.9967 All 0.1402 :INFO : Bounds 0.966D-01 0.200D+00 0.100D+00 0.966D-01 :DIRM : MEMORY 8/8 RESCALE 3.837 RED 0.444 PRED 0.152 NEXT 0.997 :INFO : DMIXM and Projections 0.966D-01 0.997D+00 :DIRP : |BROYD|= 0.228D-03 |PRATT|= 0.269D-03 ANGLE= 12.8 DEGREES :DIRB : |BROYD|= 0.398D-03 |PRATT|= 0.371D-03 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1889502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379954 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.722215 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.149 0.000 0.000 174.149 partial forces :FOR003: 3.ATOM 1.650 0.000 0.000 1.650 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.149 partial forces :FCA003: 3.ATOM 0.000 0.000 1.650 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.149000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.650000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40780E+00 :EFG001: EFG = 0.79858 *10**21 V / m**2 V20 TOT/SRF= 0.69159 -0.03319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39929 0.00000 0.00000 -0.39929 0.00000 0.00000 0.00000 -0.39929 0.00000 0.00000 -0.39929 0.00000 0.00000 0.00000 0.79858 0.00000 0.00000 0.79858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.75148 *10**21 V / m**2 V20 TOT/SRF= -2.38285 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37574 0.00000 0.00000 1.37574 0.00000 0.00000 0.00000 1.37574 0.00000 0.00000 1.37574 0.00000 0.00000 0.00000 -2.75148 0.00000 0.00000 -2.75148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.83917 *10**21 V / m**2 V20 TOT/SRF= -1.59277 -0.02234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91958 0.00000 0.00000 0.91958 0.00000 0.00000 0.00000 0.91958 0.00000 0.00000 0.91958 0.00000 0.00000 0.00000 -1.83917 0.00000 0.00000 -1.83917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54424E+00 :EFG004: EFG = 1.67961 *10**21 V / m**2 V20 TOT/SRF= 1.45459 0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83981 0.00000 0.00000 -0.83981 0.00000 0.00000 0.00000 -0.83981 0.00000 0.00000 -0.83981 0.00000 0.00000 0.00000 1.67961 0.00000 0.00000 1.67961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.439 0.000 0.000 777.439 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.797 0.000 0.000 -142.797 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023283E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444738E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639201E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639201E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171139E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171139E-01 :DEN : DENSITY INTEGRALS = -11403.533481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45127 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21460 -0.45127 -0.76333 v5,v5c,v5x -0.36604 0.32802 -0.69406 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19299 0.78464 -0.59166 v5,v5c,v5x 0.19299 0.78464 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834940 -3.4834940 -3.4787860 -3.4787860 -3.4733620 :EIG00006: -3.4723469 -2.0988236 -2.0987570 -2.0979049 -2.0978764 :EIG00011: -2.0977835 -2.0977835 -2.0977297 -2.0977297 -2.0965315 :EIG00016: -2.0965240 -2.0873350 -2.0827347 -1.3189036 -1.2845170 :EIG00021: -0.7670090 -0.7670090 -0.7627637 -0.7592674 -0.7592674 :EIG00026: -0.7489446 -0.4059336 -0.3169395 0.0155623 0.0181951 :EIG00031: 0.0181951 0.0390463 0.1085757 0.1085757 0.1355918 :EIG00036: 0.1763438 0.2073791 0.2073791 0.2526409 0.2775142 :EIG00041: 0.2775142 0.3558140 0.3926441 0.3952419 0.4223039 :EIG00046: 0.4223039 0.4390601 0.5192008 0.6255080 0.6255080 :EIG00051: 0.6770185 0.6781631 0.7128359 0.7233567 0.8581163 :EIG00056: 0.8862487 0.9140831 0.9263963 0.9314581 0.9534378 :EIG00061: 0.9534378 0.9552839 0.9751880 0.9751880 1.0667953 :EIG00066: 1.0667953 1.0899345 1.1743806 1.2647990 1.2647990 :EIG00071: 1.2707852 1.3247477 1.4001348 1.4472525 1.4522575 :EIG00076: 1.4522575 1.4640072 1.4640072 1.5430237 1.6149848 :EIG00081: 1.6231630 1.7366324 1.7366324 1.7551731 1.8074049 :EIG00086: 1.8136551 1.8136551 1.8222545 1.8752553 1.9958929 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200690 0.240854 2.00000000 :BAN00039: 39 0.215561 0.297562 2.00000000 :BAN00040: 40 0.234454 0.297562 2.00000000 :BAN00041: 41 0.267149 0.324564 2.00000000 :BAN00042: 42 0.298324 0.357495 2.00000000 :BAN00043: 43 0.304892 0.395240 2.00000000 :BAN00044: 44 0.304892 0.399485 2.00000000 :BAN00045: 45 0.357433 0.422482 1.93183421 :BAN00046: 46 0.358639 0.422482 1.90226252 :BAN00047: 47 0.379156 0.521331 0.08621438 :BAN00048: 48 0.379156 0.534129 0.07968888 :BAN00049: 49 0.464554 0.625508 0.00000000 :BAN00050: 50 0.464554 0.625508 0.00000000 :BAN00051: 51 0.661966 0.781316 0.00000000 :BAN00052: 52 0.678163 0.807542 0.00000000 :BAN00053: 53 0.712836 0.835196 0.00000000 Energy to separate low and high energystates: -0.04900 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90455 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50373 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4347 6.1861 0.0270 2.1230 4.3117 0.0000 1.3014 1.2653 1.1711 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2148 6.1119 0.3395 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.655903 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612710.0155 0.0103 0.5472 1.0655 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6009 0.2170 0.0566 0.3261 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.759761 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1452 0.1678 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.800660 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496769 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1710 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.615601 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156577250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378866507 Ry :2S 001: 2S -59.303454508 Ry :2PP001: 2P* -51.005639265 Ry :2P 001: 2P -50.088218772 Ry :3S 001: 3S -5.972014597 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.115 0.000 0.000 -603.115 :1S 002: 1S -860.201256470 Ry :2S 002: 2S -108.334347247 Ry :2PP002: 2P* -96.690805259 Ry :2P 002: 2P -94.003533360 Ry :3S 002: 3S -13.091691049 Ry :3PP002: 3P* -9.180662196 Ry :3P 002: 3P -8.811623078 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.437 0.000 0.000 144.437 :1S 003: 1S -1169.979461716 Ry :2S 003: 2S -157.590262783 Ry :2PP003: 2P* -143.328501382 Ry :2P 003: 2P -138.300493652 Ry :3S 003: 3S -23.588949619 Ry :3PP003: 3P* -18.410171390 Ry :3P 003: 3P -17.639403055 Ry :3DD003: 3D* -8.552576504 Ry :3D 003: 3D -8.418080580 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733533639 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948141 0.000000 14883.123151 14889.071292 :RTO002: 2 38.932866 0.000000 34991.546186 35030.479052 :RTO003: 3 135.809887 0.000000 59854.018247 59989.828134 :RTO004: 4 23.399173 0.000000 439.210884 462.610057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1887498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0500460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381833 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967691 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1889502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379954 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001461 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000773 :DIS : CHARGE DISTANCE ( 0.0021815 for atom 1 spin 1) 0.0008550 :BIG check (qbig,qrms,qtot) 0.727D-03 0.853D-03 0.855D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14754 DISTAN 0.0004717 :CHARG: CLM CHARGE TOTAL 5.64589 DISTAN 0.0008524 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 9.7168 Expected 0.9967 Next 0.1049 All 9.5210 :INFO : Bounds 0.483D-01 0.200D+00 0.954D+00 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 3.810 RED 9.717 PRED 0.997 NEXT 0.105 :INFO : DMIXM and Projections 0.483D-01 0.105D+00 :DIRP : |BROYD|= 0.964D-04 |PRATT|= 0.336D-03 ANGLE= 83.5 DEGREES :DIRB : |BROYD|= 0.303D-03 |PRATT|= 0.176D-02 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1889121 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176520 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379947 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.324 0.000 0.000 174.324 partial forces :FOR003: 3.ATOM 1.640 0.000 0.000 1.640 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.324 partial forces :FCA003: 3.ATOM 0.000 0.000 1.640 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.640000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40781E+00 :EFG001: EFG = 0.79966 *10**21 V / m**2 V20 TOT/SRF= 0.69252 -0.03319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39983 0.00000 0.00000 -0.39983 0.00000 0.00000 0.00000 -0.39983 0.00000 0.00000 -0.39983 0.00000 0.00000 0.00000 0.79966 0.00000 0.00000 0.79966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.75182 *10**21 V / m**2 V20 TOT/SRF= -2.38315 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37591 0.00000 0.00000 1.37591 0.00000 0.00000 0.00000 1.37591 0.00000 0.00000 1.37591 0.00000 0.00000 0.00000 -2.75182 0.00000 0.00000 -2.75182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10428E+00 :EFG003: EFG = -1.83918 *10**21 V / m**2 V20 TOT/SRF= -1.59278 -0.02234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91959 0.00000 0.00000 0.91959 0.00000 0.00000 0.00000 0.91959 0.00000 0.00000 0.91959 0.00000 0.00000 0.00000 -1.83918 0.00000 0.00000 -1.83918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54424E+00 :EFG004: EFG = 1.67959 *10**21 V / m**2 V20 TOT/SRF= 1.45457 0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83980 0.00000 0.00000 -0.83980 0.00000 0.00000 0.00000 -0.83980 0.00000 0.00000 -0.83980 0.00000 0.00000 0.00000 1.67959 0.00000 0.00000 1.67959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.267 0.000 0.000 777.267 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.805 0.000 0.000 -142.805 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4023470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444577E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444577E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639206E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4639206E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171141E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171141E-01 :DEN : DENSITY INTEGRALS = -11403.534356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45126 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21458 -0.45126 -0.76333 v5,v5c,v5x -0.36604 0.32802 -0.69406 :VZERY:v0,v0c,v0x -0.70562 0.00000 -0.70562 v5,v5c,v5x -0.70562 0.00000 -0.70562 :VZERX:v0,v0c,v0x 0.19299 0.78464 -0.59165 v5,v5c,v5x 0.19299 0.78464 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7620 E(BOTTOM)= -1.430 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4834799 -3.4834799 -3.4787718 -3.4787718 -3.4733496 :EIG00006: -3.4723345 -2.0988129 -2.0987463 -2.0978942 -2.0978657 :EIG00011: -2.0977727 -2.0977727 -2.0977188 -2.0977188 -2.0965206 :EIG00016: -2.0965131 -2.0873408 -2.0827405 -1.3189100 -1.2845234 :EIG00021: -0.7670148 -0.7670148 -0.7627689 -0.7592732 -0.7592732 :EIG00026: -0.7489498 -0.4059286 -0.3169348 0.0155571 0.0181888 :EIG00031: 0.0181888 0.0390400 0.1085694 0.1085694 0.1355959 :EIG00036: 0.1763500 0.2073871 0.2073871 0.2526524 0.2775212 :EIG00041: 0.2775212 0.3558233 0.3926513 0.3952546 0.4223128 :EIG00046: 0.4223128 0.4390735 0.5192023 0.6255143 0.6255143 :EIG00051: 0.6770182 0.6781632 0.7128340 0.7233628 0.8581139 :EIG00056: 0.8862439 0.9140812 0.9263918 0.9314599 0.9534377 :EIG00061: 0.9534377 0.9552815 0.9751855 0.9751855 1.0667938 :EIG00066: 1.0667938 1.0899338 1.1743795 1.2647982 1.2647982 :EIG00071: 1.2707867 1.3247448 1.4001385 1.4472545 1.4522589 :EIG00076: 1.4522589 1.4640059 1.4640059 1.5430270 1.6149842 :EIG00081: 1.6231614 1.7366314 1.7366314 1.7551715 1.8074034 :EIG00086: 1.8136554 1.8136554 1.8222525 1.8752559 1.9958916 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200696 0.240859 2.00000000 :BAN00039: 39 0.215569 0.297567 2.00000000 :BAN00040: 40 0.234460 0.297567 2.00000000 :BAN00041: 41 0.267156 0.324575 2.00000000 :BAN00042: 42 0.298333 0.357504 2.00000000 :BAN00043: 43 0.304898 0.395253 2.00000000 :BAN00044: 44 0.304898 0.399492 2.00000000 :BAN00045: 45 0.357443 0.422491 1.93183099 :BAN00046: 46 0.358649 0.422491 1.90226233 :BAN00047: 47 0.379168 0.521337 0.08622011 :BAN00048: 48 0.379168 0.534133 0.07969701 :BAN00049: 49 0.464565 0.625514 0.00000000 :BAN00050: 50 0.464565 0.625514 0.00000000 :BAN00051: 51 0.661963 0.781317 0.00000000 :BAN00052: 52 0.678163 0.807542 0.00000000 :BAN00053: 53 0.712834 0.835196 0.00000000 Energy to separate low and high energystates: -0.04901 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90456 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50374 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.050863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4347 6.1860 0.0270 2.1231 4.3117 0.0000 1.3014 1.2653 1.1711 2.4483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3710 0.2148 6.1119 0.3395 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.655634 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612710.0155 0.0103 0.5472 1.0655 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6009 0.2171 0.0566 0.3261 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.760055 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6121 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0797 5.2657 -0.7643 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1452 0.1678 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.800677 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496773 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8239 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1710 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.615544 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156173768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378845034 Ry :2S 001: 2S -59.303434604 Ry :2PP001: 2P* -51.005619089 Ry :2P 001: 2P -50.088198622 Ry :3S 001: 3S -5.972000635 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.015 0.000 0.000 -603.015 :1S 002: 1S -860.201240265 Ry :2S 002: 2S -108.334332696 Ry :2PP002: 2P* -96.690790435 Ry :2P 002: 2P -94.003518572 Ry :3S 002: 3S -13.091679797 Ry :3PP002: 3P* -9.180650996 Ry :3P 002: 3P -8.811611949 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.449 0.000 0.000 144.449 :1S 003: 1S -1169.979470426 Ry :2S 003: 2S -157.590270980 Ry :2PP003: 2P* -143.328509673 Ry :2P 003: 2P -138.300501928 Ry :3S 003: 3S -23.588956792 Ry :3PP003: 3P* -18.410178573 Ry :3P 003: 3P -17.639410213 Ry :3DD003: 3D* -8.552583697 Ry :3D 003: 3D -8.418087765 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733540511 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948125 0.000000 14883.122990 14889.071116 :RTO002: 2 38.932722 0.000000 34991.546026 35030.478748 :RTO003: 3 135.809972 0.000000 59854.018412 59989.828384 :RTO004: 4 23.399179 0.000000 439.210883 462.610062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1888518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0499762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187404 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381908 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1889121 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176520 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379947 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001522 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000795 :DIS : CHARGE DISTANCE ( 0.0022348 for atom 1 spin 1) 0.0008700 :BIG check (qbig,qrms,qtot) 0.745D-03 0.870D-03 0.870D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14744 DISTAN 0.0004721 :CHARG: CLM CHARGE TOTAL 5.64589 DISTAN 0.0008555 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 1.0022 Expected 0.1049 Next 0.0614 All 1.0036 :INFO : Bounds 0.481D-01 0.200D+00 0.163D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.786 RED 1.002 PRED 0.105 NEXT 0.061 :INFO : DMIXM and Projections 0.481D-01 0.614D-01 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.332D-03 ANGLE= 44.3 DEGREES :DIRB : |BROYD|= 0.365D-02 |PRATT|= 0.176D-02 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175801 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379897 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727088 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.252 0.000 0.000 174.252 partial forces :FOR003: 3.ATOM 1.644 0.000 0.000 1.644 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.252 partial forces :FCA003: 3.ATOM 0.000 0.000 1.644 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.252000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.644000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.77470 *10**21 V / m**2 V20 TOT/SRF= 0.67091 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38735 0.00000 0.00000 -0.38735 0.00000 0.00000 0.00000 -0.38735 0.00000 0.00000 -0.38735 0.00000 0.00000 0.00000 0.77470 0.00000 0.00000 0.77470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.75947 *10**21 V / m**2 V20 TOT/SRF= -2.38978 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37974 0.00000 0.00000 1.37974 0.00000 0.00000 0.00000 1.37974 0.00000 0.00000 1.37974 0.00000 0.00000 0.00000 -2.75947 0.00000 0.00000 -2.75947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10432E+00 :EFG003: EFG = -1.83788 *10**21 V / m**2 V20 TOT/SRF= -1.59165 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91894 0.00000 0.00000 0.91894 0.00000 0.00000 0.00000 0.91894 0.00000 0.00000 0.91894 0.00000 0.00000 0.00000 -1.83788 0.00000 0.00000 -1.83788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.67985 *10**21 V / m**2 V20 TOT/SRF= 1.45480 0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83993 0.00000 0.00000 -0.83993 0.00000 0.00000 0.00000 -0.83993 0.00000 0.00000 -0.83993 0.00000 0.00000 0.00000 1.67985 0.00000 0.00000 1.67985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.876 0.000 0.000 778.876 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.604 0.000 0.000 -142.604 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025850E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025850E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443519E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443519E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638888E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638888E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171121E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171121E-01 :DEN : DENSITY INTEGRALS = -11403.532082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45141 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21471 -0.45141 -0.76331 v5,v5c,v5x -0.36602 0.32805 -0.69407 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19300 0.78467 -0.59167 v5,v5c,v5x 0.19300 0.78467 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835759 -3.4835759 -3.4788679 -3.4788679 -3.4733562 :EIG00006: -3.4723411 -2.0988737 -2.0988070 -2.0979550 -2.0979265 :EIG00011: -2.0978335 -2.0978335 -2.0977796 -2.0977796 -2.0965815 :EIG00016: -2.0965739 -2.0872899 -2.0826898 -1.3188520 -1.2844648 :EIG00021: -0.7669629 -0.7669629 -0.7627247 -0.7592212 -0.7592212 :EIG00026: -0.7489059 -0.4059657 -0.3169625 0.0156051 0.0182456 :EIG00031: 0.0182456 0.0390974 0.1086267 0.1086267 0.1355760 :EIG00036: 0.1762955 0.2073516 0.2073516 0.2525600 0.2774839 :EIG00041: 0.2774839 0.3558003 0.3926376 0.3951489 0.4222754 :EIG00046: 0.4222754 0.4389732 0.5191992 0.6254954 0.6254954 :EIG00051: 0.6770363 0.6781681 0.7128595 0.7233137 0.8581397 :EIG00056: 0.8862912 0.9141084 0.9264373 0.9314548 0.9534389 :EIG00061: 0.9534389 0.9553095 0.9752087 0.9752087 1.0668129 :EIG00066: 1.0668129 1.0899526 1.1743878 1.2648105 1.2648105 :EIG00071: 1.2707853 1.3247785 1.4001178 1.4472453 1.4522519 :EIG00076: 1.4522519 1.4640262 1.4640262 1.5429996 1.6149940 :EIG00081: 1.6231755 1.7366453 1.7366453 1.7551898 1.8074199 :EIG00086: 1.8136594 1.8136594 1.8222773 1.8752654 1.9959129 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200651 0.240825 2.00000000 :BAN00039: 39 0.215531 0.297530 2.00000000 :BAN00040: 40 0.234419 0.297530 2.00000000 :BAN00041: 41 0.267112 0.324503 2.00000000 :BAN00042: 42 0.298281 0.357480 2.00000000 :BAN00043: 43 0.304880 0.395147 2.00000000 :BAN00044: 44 0.304880 0.399479 2.00000000 :BAN00045: 45 0.357410 0.422454 1.93182819 :BAN00046: 46 0.358615 0.422454 1.90225539 :BAN00047: 47 0.379125 0.521311 0.08620540 :BAN00048: 48 0.379125 0.534111 0.07971102 :BAN00049: 49 0.464499 0.625495 0.00000000 :BAN00050: 50 0.464499 0.625495 0.00000000 :BAN00051: 51 0.661993 0.781322 0.00000000 :BAN00052: 52 0.678168 0.807550 0.00000000 :BAN00053: 53 0.712859 0.835196 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50369 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4347 6.1864 0.0270 2.1230 4.3117 0.0000 1.3013 1.2656 1.1713 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3710 0.2147 6.1122 0.3395 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.682053 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612710.0155 0.0103 0.5472 1.0655 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6009 0.2170 0.0566 0.3260 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.758490 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.800273 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1710 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.615891 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157692228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378936371 Ry :2S 001: 2S -59.303511029 Ry :2PP001: 2P* -51.005697318 Ry :2P 001: 2P -50.088276688 Ry :3S 001: 3S -5.972067058 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.948 0.000 0.000 -603.948 :1S 002: 1S -860.201334194 Ry :2S 002: 2S -108.334417219 Ry :2PP002: 2P* -96.690876543 Ry :2P 002: 2P -94.003604467 Ry :3S 002: 3S -13.091743097 Ry :3PP002: 3P* -9.180713983 Ry :3P 002: 3P -8.811674482 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.253 0.000 0.000 144.253 :1S 003: 1S -1169.979399224 Ry :2S 003: 2S -157.590203868 Ry :2PP003: 2P* -143.328441809 Ry :2P 003: 2P -138.300434185 Ry :3S 003: 3S -23.588897297 Ry :3PP003: 3P* -18.410118996 Ry :3P 003: 3P -17.639350808 Ry :3DD003: 3D* -8.552524032 Ry :3D 003: 3D -8.418028162 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733476318 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948379 0.000000 14883.123725 14889.072104 :RTO002: 2 38.933591 0.000000 34991.547261 35030.480852 :RTO003: 3 135.809430 0.000000 59854.016791 59989.826220 :RTO004: 4 23.399129 0.000000 439.210889 462.610018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1883287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0503464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187041 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381462 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175801 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379897 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001237 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000607 :DIS : CHARGE DISTANCE ( 0.0019444 for atom 1 spin 1) 0.0007894 :BIG check (qbig,qrms,qtot) 0.648D-03 0.779D-03 0.789D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14860 DISTAN 0.0004072 :CHARG: CLM CHARGE TOTAL 5.64588 DISTAN 0.0007405 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.8641 Expected 0.0614 Next 0.0663 All 0.8654 :INFO : Bounds 0.556D-01 0.200D+00 0.151D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 0.864 PRED 0.061 NEXT 0.066 :INFO : DMIXM and Projections 0.556D-01 0.663D-01 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.329D-03 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.176D-02 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175761 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379885 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.928 0.000 0.000 174.928 partial forces :FOR003: 3.ATOM 1.649 0.000 0.000 1.649 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.928 partial forces :FCA003: 3.ATOM 0.000 0.000 1.649 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.928000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.649000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.77379 *10**21 V / m**2 V20 TOT/SRF= 0.67013 -0.03326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38690 0.00000 0.00000 -0.38690 0.00000 0.00000 0.00000 -0.38690 0.00000 0.00000 -0.38690 0.00000 0.00000 0.00000 0.77379 0.00000 0.00000 0.77379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.75951 *10**21 V / m**2 V20 TOT/SRF= -2.38981 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37976 0.00000 0.00000 1.37976 0.00000 0.00000 0.00000 1.37976 0.00000 0.00000 1.37976 0.00000 0.00000 0.00000 -2.75951 0.00000 0.00000 -2.75951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83780 *10**21 V / m**2 V20 TOT/SRF= -1.59159 -0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91890 0.00000 0.00000 0.91890 0.00000 0.00000 0.00000 0.91890 0.00000 0.00000 0.91890 0.00000 0.00000 0.00000 -1.83780 0.00000 0.00000 -1.83780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54430E+00 :EFG004: EFG = 1.67991 *10**21 V / m**2 V20 TOT/SRF= 1.45485 0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83996 0.00000 0.00000 -0.83996 0.00000 0.00000 0.00000 -0.83996 0.00000 0.00000 -0.83996 0.00000 0.00000 0.00000 1.67991 0.00000 0.00000 1.67991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.948 0.000 0.000 778.948 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.542 0.000 0.000 -142.542 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025947E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3443575E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638857E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638857E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171118E-01 :DEN : DENSITY INTEGRALS = -11403.532516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45141 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21472 -0.45141 -0.76331 v5,v5c,v5x -0.36602 0.32805 -0.69407 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59167 v5,v5c,v5x 0.19301 0.78467 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835769 -3.4835769 -3.4788689 -3.4788689 -3.4733553 :EIG00006: -3.4723402 -2.0988729 -2.0988063 -2.0979543 -2.0979258 :EIG00011: -2.0978330 -2.0978330 -2.0977791 -2.0977791 -2.0965810 :EIG00016: -2.0965735 -2.0872866 -2.0826865 -1.3188493 -1.2844622 :EIG00021: -0.7669595 -0.7669595 -0.7627218 -0.7592177 -0.7592177 :EIG00026: -0.7489031 -0.4059656 -0.3169618 0.0156076 0.0182482 :EIG00031: 0.0182482 0.0391002 0.1086293 0.1086293 0.1355767 :EIG00036: 0.1762951 0.2073516 0.2073516 0.2525586 0.2774839 :EIG00041: 0.2774839 0.3558005 0.3926382 0.3951474 0.4222754 :EIG00046: 0.4222754 0.4389720 0.5192006 0.6254965 0.6254965 :EIG00051: 0.6770385 0.6781697 0.7128619 0.7233138 0.8581419 :EIG00056: 0.8862944 0.9141108 0.9264406 0.9314556 0.9534402 :EIG00061: 0.9534402 0.9553117 0.9752110 0.9752110 1.0668150 :EIG00066: 1.0668150 1.0899544 1.1743893 1.2648124 1.2648124 :EIG00071: 1.2707868 1.3247815 1.4001187 1.4472464 1.4522528 :EIG00076: 1.4522528 1.4640283 1.4640283 1.5429995 1.6149959 :EIG00081: 1.6231772 1.7366472 1.7366472 1.7551914 1.8074217 :EIG00086: 1.8136610 1.8136610 1.8222795 1.8752668 1.9959154 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200651 0.240826 2.00000000 :BAN00039: 39 0.215531 0.297529 2.00000000 :BAN00040: 40 0.234420 0.297529 2.00000000 :BAN00041: 41 0.267112 0.324502 2.00000000 :BAN00042: 42 0.298281 0.357480 2.00000000 :BAN00043: 43 0.304880 0.395145 2.00000000 :BAN00044: 44 0.304880 0.399480 2.00000000 :BAN00045: 45 0.357410 0.422454 1.93182894 :BAN00046: 46 0.358615 0.422454 1.90225605 :BAN00047: 47 0.379125 0.521312 0.08620439 :BAN00048: 48 0.379125 0.534112 0.07971062 :BAN00049: 49 0.464498 0.625496 0.00000000 :BAN00050: 50 0.464498 0.625496 0.00000000 :BAN00051: 51 0.661996 0.781324 0.00000000 :BAN00052: 52 0.678170 0.807551 0.00000000 :BAN00053: 53 0.712862 0.835197 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90451 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50369 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4347 6.1864 0.0270 2.1230 4.3117 0.0000 1.3013 1.2657 1.1713 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3710 0.2148 6.1122 0.3395 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.682585 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0103 0.5472 1.0655 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3334 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6009 0.2170 0.0566 0.3260 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.758502 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.800237 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1710 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.615888 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157591726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378931891 Ry :2S 001: 2S -59.303507423 Ry :2PP001: 2P* -51.005693529 Ry :2P 001: 2P -50.088272916 Ry :3S 001: 3S -5.972067255 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.989 0.000 0.000 -603.989 :1S 002: 1S -860.201333853 Ry :2S 002: 2S -108.334416704 Ry :2PP002: 2P* -96.690876045 Ry :2P 002: 2P -94.003603967 Ry :3S 002: 3S -13.091742520 Ry :3PP002: 3P* -9.180713408 Ry :3P 002: 3P -8.811673907 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.203 0.000 0.000 144.203 :1S 003: 1S -1169.979394853 Ry :2S 003: 2S -157.590199733 Ry :2PP003: 2P* -143.328437632 Ry :2P 003: 2P -138.300430015 Ry :3S 003: 3S -23.588893520 Ry :3PP003: 3P* -18.410115214 Ry :3P 003: 3P -17.639347034 Ry :3DD003: 3D* -8.552520250 Ry :3D 003: 3D -8.418024382 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733473284 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948400 0.000000 14883.123708 14889.072108 :RTO002: 2 38.933602 0.000000 34991.547326 35030.480927 :RTO003: 3 135.809402 0.000000 59854.016623 59989.826025 :RTO004: 4 23.399127 0.000000 439.210890 462.610017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1883125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0503597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8187013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381443 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175761 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379885 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019286 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010305 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001235 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000597 :DIS : CHARGE DISTANCE ( 0.0019286 for atom 1 spin 1) 0.0007855 :BIG check (qbig,qrms,qtot) 0.643D-03 0.775D-03 0.786D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14873 DISTAN 0.0004028 :CHARG: CLM CHARGE TOTAL 5.64588 DISTAN 0.0007374 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 0.9925 Expected 0.0663 Next 0.0315 All 0.9957 :INFO : Bounds 0.558D-01 0.200D+00 0.317D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.742 RED 0.993 PRED 0.066 NEXT 0.032 :INFO : DMIXM and Projections 0.558D-01 0.315D-01 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.325D-03 ANGLE= 69.9 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.176D-02 ANGLE= 91.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530378 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175445 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379768 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727196 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.959 0.000 0.000 174.959 partial forces :FOR003: 3.ATOM 1.661 0.000 0.000 1.661 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.959 partial forces :FCA003: 3.ATOM 0.000 0.000 1.661 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.959000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.661000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40775E+00 :EFG001: EFG = 0.77025 *10**21 V / m**2 V20 TOT/SRF= 0.66706 -0.03324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38513 0.00000 0.00000 -0.38513 0.00000 0.00000 0.00000 -0.38513 0.00000 0.00000 -0.38513 0.00000 0.00000 0.00000 0.77025 0.00000 0.00000 0.77025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.75763 *10**21 V / m**2 V20 TOT/SRF= -2.38817 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37881 0.00000 0.00000 1.37881 0.00000 0.00000 0.00000 1.37881 0.00000 0.00000 1.37881 0.00000 0.00000 0.00000 -2.75763 0.00000 0.00000 -2.75763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83734 *10**21 V / m**2 V20 TOT/SRF= -1.59118 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91867 0.00000 0.00000 0.91867 0.00000 0.00000 0.00000 0.91867 0.00000 0.00000 0.91867 0.00000 0.00000 0.00000 -1.83734 0.00000 0.00000 -1.83734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68046 *10**21 V / m**2 V20 TOT/SRF= 1.45532 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68046 0.00000 0.00000 1.68046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.296 0.000 0.000 779.296 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.933 0.000 0.000 -141.933 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444550E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444550E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638611E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638611E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.537432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21475 -0.45144 -0.76331 v5,v5c,v5x -0.36604 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835628 -3.4835628 -3.4788547 -3.4788547 -3.4733448 :EIG00006: -3.4723297 -2.0988534 -2.0987868 -2.0979348 -2.0979063 :EIG00011: -2.0978155 -2.0978155 -2.0977617 -2.0977617 -2.0965645 :EIG00016: -2.0965569 -2.0872638 -2.0826636 -1.3188356 -1.2844487 :EIG00021: -0.7669358 -0.7669358 -0.7627024 -0.7591938 -0.7591938 :EIG00026: -0.7488839 -0.4059542 -0.3169471 0.0156221 0.0182619 :EIG00031: 0.0182619 0.0391148 0.1086430 0.1086430 0.1355891 :EIG00036: 0.1763064 0.2073607 0.2073607 0.2525674 0.2774940 :EIG00041: 0.2774940 0.3558090 0.3926489 0.3951591 0.4222852 :EIG00046: 0.4222852 0.4389846 0.5192156 0.6255126 0.6255126 :EIG00051: 0.6770574 0.6781855 0.7128824 0.7233278 0.8581587 :EIG00056: 0.8863169 0.9141293 0.9264643 0.9314668 0.9534552 :EIG00061: 0.9534552 0.9553286 0.9752295 0.9752295 1.0668326 :EIG00066: 1.0668326 1.0899690 1.1744048 1.2648292 1.2648292 :EIG00071: 1.2708039 1.3248045 1.4001332 1.4472603 1.4522654 :EIG00076: 1.4522654 1.4640461 1.4640461 1.5430072 1.6150149 :EIG00081: 1.6231925 1.7366642 1.7366642 1.7552043 1.8074371 :EIG00086: 1.8136779 1.8136779 1.8222969 1.8752790 1.9959363 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200662 0.240840 2.00000000 :BAN00039: 39 0.215541 0.297538 2.00000000 :BAN00040: 40 0.234431 0.297538 2.00000000 :BAN00041: 41 0.267123 0.324511 2.00000000 :BAN00042: 42 0.298289 0.357489 2.00000000 :BAN00043: 43 0.304894 0.395157 2.00000000 :BAN00044: 44 0.304894 0.399491 2.00000000 :BAN00045: 45 0.357420 0.422464 1.93183712 :BAN00046: 46 0.358625 0.422464 1.90226401 :BAN00047: 47 0.379134 0.521326 0.08619685 :BAN00048: 48 0.379134 0.534126 0.07970202 :BAN00049: 49 0.464510 0.625513 0.00000000 :BAN00050: 50 0.464510 0.625513 0.00000000 :BAN00051: 51 0.662017 0.781340 0.00000000 :BAN00052: 52 0.678186 0.807568 0.00000000 :BAN00053: 53 0.712882 0.835213 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90452 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50370 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4347 6.1864 0.0270 2.1230 4.3117 0.0000 1.3013 1.2656 1.1713 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3710 0.2148 6.1122 0.3395 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.681308 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819493 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0103 0.5472 1.0655 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6009 0.2170 0.0566 0.3260 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.758995 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1678 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.799985 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1710 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.615775 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156192773 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378865899 Ry :2S 001: 2S -59.303453259 Ry :2PP001: 2P* -51.005637162 Ry :2P 001: 2P -50.088216751 Ry :3S 001: 3S -5.972052882 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.187 0.000 0.000 -604.187 :1S 002: 1S -860.201312765 Ry :2S 002: 2S -108.334395291 Ry :2PP002: 2P* -96.690854547 Ry :2P 002: 2P -94.003582479 Ry :3S 002: 3S -13.091724165 Ry :3PP002: 3P* -9.180695137 Ry :3P 002: 3P -8.811655708 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.705 0.000 0.000 143.705 :1S 003: 1S -1169.979365517 Ry :2S 003: 2S -157.590171984 Ry :2PP003: 2P* -143.328409611 Ry :2P 003: 2P -138.300402034 Ry :3S 003: 3S -23.588867870 Ry :3PP003: 3P* -18.410089543 Ry :3P 003: 3P -17.639321405 Ry :3DD003: 3D* -8.552494591 Ry :3D 003: 3D -8.417998740 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733456685 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948537 0.000000 14883.123430 14889.071968 :RTO002: 2 38.933552 0.000000 34991.547777 35030.481329 :RTO003: 3 135.809249 0.000000 59854.015180 59989.824429 :RTO004: 4 23.399120 0.000000 439.210897 462.610017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1882693 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0504066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381354 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530378 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175445 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379768 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010536 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001300 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000572 :DIS : CHARGE DISTANCE ( 0.0018386 for atom 1 spin 1) 0.0007699 :BIG check (qbig,qrms,qtot) 0.613D-03 0.751D-03 0.770D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14984 DISTAN 0.0003799 :CHARG: CLM CHARGE TOTAL 5.64588 DISTAN 0.0007385 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.9727 Expected 0.0315 Next 0.0313 All 0.9995 :INFO : Bounds 0.559D-01 0.200D+00 0.319D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.730 RED 0.973 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.559D-01 0.313D-01 :DIRP : |BROYD|= 0.385D-04 |PRATT|= 0.306D-03 ANGLE= 151.4 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.176D-02 ANGLE= 145.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379764 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.109 0.000 0.000 175.109 partial forces :FOR003: 3.ATOM 1.772 0.000 0.000 1.772 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.109 partial forces :FCA003: 3.ATOM 0.000 0.000 1.772 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.109000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.772000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.77068 *10**21 V / m**2 V20 TOT/SRF= 0.66743 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38534 0.00000 0.00000 -0.38534 0.00000 0.00000 0.00000 -0.38534 0.00000 0.00000 -0.38534 0.00000 0.00000 0.00000 0.77068 0.00000 0.00000 0.77068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.75725 *10**21 V / m**2 V20 TOT/SRF= -2.38785 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37863 0.00000 0.00000 1.37863 0.00000 0.00000 0.00000 1.37863 0.00000 0.00000 1.37863 0.00000 0.00000 0.00000 -2.75725 0.00000 0.00000 -2.75725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83737 *10**21 V / m**2 V20 TOT/SRF= -1.59121 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91869 0.00000 0.00000 0.91869 0.00000 0.00000 0.00000 0.91869 0.00000 0.00000 0.91869 0.00000 0.00000 0.00000 -1.83737 0.00000 0.00000 -1.83737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68046 *10**21 V / m**2 V20 TOT/SRF= 1.45532 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68046 0.00000 0.00000 1.68046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.234 0.000 0.000 779.234 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.936 0.000 0.000 -141.936 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444647E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444647E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638618E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.537330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45143 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21475 -0.45143 -0.76331 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835589 -3.4835589 -3.4788509 -3.4788509 -3.4733434 :EIG00006: -3.4723283 -2.0988542 -2.0987875 -2.0979355 -2.0979070 :EIG00011: -2.0978163 -2.0978163 -2.0977624 -2.0977624 -2.0965653 :EIG00016: -2.0965578 -2.0872654 -2.0826651 -1.3188374 -1.2844505 :EIG00021: -0.7669375 -0.7669375 -0.7627038 -0.7591955 -0.7591955 :EIG00026: -0.7488852 -0.4059525 -0.3169463 0.0156206 0.0182601 :EIG00031: 0.0182601 0.0391129 0.1086412 0.1086412 0.1355904 :EIG00036: 0.1763092 0.2073628 0.2073628 0.2525717 0.2774959 :EIG00041: 0.2774959 0.3558111 0.3926501 0.3951636 0.4222875 :EIG00046: 0.4222875 0.4389888 0.5192159 0.6255134 0.6255134 :EIG00051: 0.6770574 0.6781858 0.7128820 0.7233302 0.8581580 :EIG00056: 0.8863153 0.9141283 0.9264628 0.9314679 0.9534557 :EIG00061: 0.9534557 0.9553279 0.9752291 0.9752291 1.0668321 :EIG00066: 1.0668321 1.0899690 1.1744051 1.2648290 1.2648290 :EIG00071: 1.2708042 1.3248036 1.4001344 1.4472612 1.4522666 :EIG00076: 1.4522666 1.4640455 1.4640455 1.5430092 1.6150153 :EIG00081: 1.6231927 1.7366644 1.7366644 1.7552039 1.8074369 :EIG00086: 1.8136780 1.8136780 1.8222964 1.8752794 1.9959360 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200664 0.240841 2.00000000 :BAN00039: 39 0.215543 0.297540 2.00000000 :BAN00040: 40 0.234433 0.297540 2.00000000 :BAN00041: 41 0.267125 0.324515 2.00000000 :BAN00042: 42 0.298292 0.357491 2.00000000 :BAN00043: 43 0.304894 0.395162 2.00000000 :BAN00044: 44 0.304894 0.399492 2.00000000 :BAN00045: 45 0.357422 0.422466 1.93183631 :BAN00046: 46 0.358627 0.422466 1.90226356 :BAN00047: 47 0.379136 0.521327 0.08619783 :BAN00048: 48 0.379136 0.534127 0.07970229 :BAN00049: 49 0.464513 0.625513 0.00000000 :BAN00050: 50 0.464513 0.625513 0.00000000 :BAN00051: 51 0.662016 0.781340 0.00000000 :BAN00052: 52 0.678186 0.807568 0.00000000 :BAN00053: 53 0.712882 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50370 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4347 6.1864 0.0270 2.1230 4.3117 0.0000 1.3013 1.2656 1.1713 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3710 0.2148 6.1122 0.3395 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.680594 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0103 0.5472 1.0655 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6009 0.2170 0.0566 0.3260 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.759096 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1678 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.800014 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1710 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.615762 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156162945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378865822 Ry :2S 001: 2S -59.303452435 Ry :2PP001: 2P* -51.005636465 Ry :2P 001: 2P -50.088216042 Ry :3S 001: 3S -5.972049946 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.154 0.000 0.000 -604.154 :1S 002: 1S -860.201314576 Ry :2S 002: 2S -108.334396751 Ry :2PP002: 2P* -96.690856063 Ry :2P 002: 2P -94.003583988 Ry :3S 002: 3S -13.091725028 Ry :3PP002: 3P* -9.180695990 Ry :3P 002: 3P -8.811656549 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.709 0.000 0.000 143.709 :1S 003: 1S -1169.979367405 Ry :2S 003: 2S -157.590173825 Ry :2PP003: 2P* -143.328411460 Ry :2P 003: 2P -138.300403882 Ry :3S 003: 3S -23.588869618 Ry :3PP003: 3P* -18.410091292 Ry :3P 003: 3P -17.639323151 Ry :3DD003: 3D* -8.552496341 Ry :3D 003: 3D -8.418000489 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733458397 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948514 0.000000 14883.123471 14889.071985 :RTO002: 2 38.933565 0.000000 34991.547799 35030.481365 :RTO003: 3 135.809268 0.000000 59854.015175 59989.824443 :RTO004: 4 23.399120 0.000000 439.210897 462.610017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1882888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0503879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381372 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379764 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010621 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001317 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000572 :DIS : CHARGE DISTANCE ( 0.0018535 for atom 1 spin 1) 0.0007761 :BIG check (qbig,qrms,qtot) 0.618D-03 0.757D-03 0.776D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14985 DISTAN 0.0003832 :CHARG: CLM CHARGE TOTAL 5.64588 DISTAN 0.0007446 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 1.0085 Expected 0.0313 Next 0.0309 All 1.0083 :INFO : Bounds 0.554D-01 0.200D+00 0.323D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 3.717 RED 1.008 PRED 0.031 NEXT 0.031 :INFO : DMIXM and Projections 0.554D-01 0.309D-01 :DIRP : |BROYD|= 0.452D-04 |PRATT|= 0.305D-03 ANGLE= 152.7 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.176D-02 ANGLE= 146.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175378 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379760 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.080 0.000 0.000 175.080 partial forces :FOR003: 3.ATOM 1.773 0.000 0.000 1.773 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.080 partial forces :FCA003: 3.ATOM 0.000 0.000 1.773 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.080000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.773000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.77124 *10**21 V / m**2 V20 TOT/SRF= 0.66791 -0.03322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38562 0.00000 0.00000 -0.38562 0.00000 0.00000 0.00000 -0.38562 0.00000 0.00000 -0.38562 0.00000 0.00000 0.00000 0.77124 0.00000 0.00000 0.77124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.75683 *10**21 V / m**2 V20 TOT/SRF= -2.38748 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37841 0.00000 0.00000 1.37841 0.00000 0.00000 0.00000 1.37841 0.00000 0.00000 1.37841 0.00000 0.00000 0.00000 -2.75683 0.00000 0.00000 -2.75683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83741 *10**21 V / m**2 V20 TOT/SRF= -1.59125 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91871 0.00000 0.00000 0.91871 0.00000 0.00000 0.00000 0.91871 0.00000 0.00000 0.91871 0.00000 0.00000 0.00000 -1.83741 0.00000 0.00000 -1.83741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68045 *10**21 V / m**2 V20 TOT/SRF= 1.45532 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68045 0.00000 0.00000 1.68045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.163 0.000 0.000 779.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.942 0.000 0.000 -141.942 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4025934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444758E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444758E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638628E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638628E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.537218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45142 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21474 -0.45142 -0.76332 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835543 -3.4835543 -3.4788462 -3.4788462 -3.4733417 :EIG00006: -3.4723266 -2.0988549 -2.0987883 -2.0979363 -2.0979077 :EIG00011: -2.0978171 -2.0978171 -2.0977633 -2.0977633 -2.0965661 :EIG00016: -2.0965586 -2.0872673 -2.0826671 -1.3188396 -1.2844527 :EIG00021: -0.7669395 -0.7669395 -0.7627054 -0.7591975 -0.7591975 :EIG00026: -0.7488868 -0.4059507 -0.3169454 0.0156188 0.0182579 :EIG00031: 0.0182579 0.0391107 0.1086391 0.1086391 0.1355919 :EIG00036: 0.1763123 0.2073652 0.2073652 0.2525767 0.2774982 :EIG00041: 0.2774982 0.3558135 0.3926516 0.3951690 0.4222902 :EIG00046: 0.4222902 0.4389937 0.5192162 0.6255143 0.6255143 :EIG00051: 0.6770572 0.6781860 0.7128815 0.7233330 0.8581571 :EIG00056: 0.8863134 0.9141270 0.9264610 0.9314692 0.9534563 :EIG00061: 0.9534563 0.9553271 0.9752286 0.9752286 1.0668315 :EIG00066: 1.0668315 1.0899688 1.1744053 1.2648288 1.2648288 :EIG00071: 1.2708045 1.3248026 1.4001357 1.4472621 1.4522680 :EIG00076: 1.4522680 1.4640449 1.4640449 1.5430114 1.6150157 :EIG00081: 1.6231929 1.7366645 1.7366645 1.7552034 1.8074366 :EIG00086: 1.8136781 1.8136781 1.8222958 1.8752797 1.9959355 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200667 0.240843 2.00000000 :BAN00039: 39 0.215546 0.297543 2.00000000 :BAN00040: 40 0.234436 0.297543 2.00000000 :BAN00041: 41 0.267128 0.324519 2.00000000 :BAN00042: 42 0.298295 0.357493 2.00000000 :BAN00043: 43 0.304896 0.395167 2.00000000 :BAN00044: 44 0.304896 0.399493 2.00000000 :BAN00045: 45 0.357424 0.422469 1.93183534 :BAN00046: 46 0.358630 0.422469 1.90226305 :BAN00047: 47 0.379139 0.521329 0.08619898 :BAN00048: 48 0.379139 0.534129 0.07970263 :BAN00049: 49 0.464517 0.625514 0.00000000 :BAN00050: 50 0.464517 0.625514 0.00000000 :BAN00051: 51 0.662015 0.781340 0.00000000 :BAN00052: 52 0.678186 0.807568 0.00000000 :BAN00053: 53 0.712881 0.835214 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50370 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4347 6.1864 0.0270 2.1230 4.3117 0.0000 1.3013 1.2656 1.1712 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3710 0.2148 6.1122 0.3395 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.679732 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0103 0.5472 1.0655 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5230 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6009 0.2170 0.0566 0.3260 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.759233 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538302 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1678 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.800050 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1710 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.615747 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156126501 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378865561 Ry :2S 001: 2S -59.303451316 Ry :2PP001: 2P* -51.005635492 Ry :2P 001: 2P -50.088215056 Ry :3S 001: 3S -5.972046408 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.115 0.000 0.000 -604.115 :1S 002: 1S -860.201316377 Ry :2S 002: 2S -108.334398197 Ry :2PP002: 2P* -96.690857565 Ry :2P 002: 2P -94.003585482 Ry :3S 002: 3S -13.091725915 Ry :3PP002: 3P* -9.180696868 Ry :3P 002: 3P -8.811657415 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.716 0.000 0.000 143.716 :1S 003: 1S -1169.979369707 Ry :2S 003: 2S -157.590176064 Ry :2PP003: 2P* -143.328413710 Ry :2P 003: 2P -138.300406130 Ry :3S 003: 3S -23.588871734 Ry :3PP003: 3P* -18.410093409 Ry :3P 003: 3P -17.639325265 Ry :3DD003: 3D* -8.552498459 Ry :3D 003: 3D -8.418002605 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733460521 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948487 0.000000 14883.123517 14889.072004 :RTO002: 2 38.933579 0.000000 34991.547821 35030.481400 :RTO003: 3 135.809292 0.000000 59854.015176 59989.824467 :RTO004: 4 23.399120 0.000000 439.210897 462.610017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1883129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0503651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186981 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381394 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175378 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379760 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018719 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001336 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000573 :DIS : CHARGE DISTANCE ( 0.0018719 for atom 1 spin 1) 0.0007837 :BIG check (qbig,qrms,qtot) 0.624D-03 0.764D-03 0.784D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14984 DISTAN 0.0003871 :CHARG: CLM CHARGE TOTAL 5.64588 DISTAN 0.0007520 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 1.0101 Expected 0.0309 Next 0.0306 All 1.0099 :INFO : Bounds 0.549D-01 0.200D+00 0.326D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.705 RED 1.010 PRED 0.031 NEXT 0.031 :INFO : DMIXM and Projections 0.549D-01 0.306D-01 :DIRP : |BROYD|= 0.619D-04 |PRATT|= 0.304D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.340D-03 |PRATT|= 0.176D-02 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175428 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379764 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727217 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.048 0.000 0.000 175.048 partial forces :FOR003: 3.ATOM 1.774 0.000 0.000 1.774 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.048 partial forces :FCA003: 3.ATOM 0.000 0.000 1.774 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.048000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.774000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40776E+00 :EFG001: EFG = 0.77044 *10**21 V / m**2 V20 TOT/SRF= 0.66722 -0.03323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38522 0.00000 0.00000 -0.38522 0.00000 0.00000 0.00000 -0.38522 0.00000 0.00000 -0.38522 0.00000 0.00000 0.00000 0.77044 0.00000 0.00000 0.77044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.75737 *10**21 V / m**2 V20 TOT/SRF= -2.38795 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37868 0.00000 0.00000 1.37868 0.00000 0.00000 0.00000 1.37868 0.00000 0.00000 1.37868 0.00000 0.00000 0.00000 -2.75737 0.00000 0.00000 -2.75737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83733 *10**21 V / m**2 V20 TOT/SRF= -1.59118 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91867 0.00000 0.00000 0.91867 0.00000 0.00000 0.00000 0.91867 0.00000 0.00000 0.91867 0.00000 0.00000 0.00000 -1.83733 0.00000 0.00000 -1.83733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54431E+00 :EFG004: EFG = 1.68046 *10**21 V / m**2 V20 TOT/SRF= 1.45532 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 -0.84023 0.00000 0.00000 -0.84023 0.00000 0.00000 0.00000 1.68046 0.00000 0.00000 1.68046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.246 0.000 0.000 779.246 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.929 0.000 0.000 -141.929 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026134E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4026134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3444605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171092E-01 :DEN : DENSITY INTEGRALS = -11403.537353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45144 0.32804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21475 -0.45144 -0.76331 v5,v5c,v5x -0.36605 0.32804 -0.69409 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4835606 -3.4835606 -3.4788525 -3.4788525 -3.4733440 :EIG00006: -3.4723289 -2.0988538 -2.0987871 -2.0979351 -2.0979066 :EIG00011: -2.0978159 -2.0978159 -2.0977620 -2.0977620 -2.0965649 :EIG00016: -2.0965573 -2.0872649 -2.0826647 -1.3188368 -1.2844499 :EIG00021: -0.7669370 -0.7669370 -0.7627034 -0.7591950 -0.7591950 :EIG00026: -0.7488848 -0.4059529 -0.3169463 0.0156211 0.0182606 :EIG00031: 0.0182606 0.0391135 0.1086418 0.1086418 0.1355900 :EIG00036: 0.1763082 0.2073621 0.2073621 0.2525700 0.2774953 :EIG00041: 0.2774953 0.3558103 0.3926496 0.3951617 0.4222867 :EIG00046: 0.4222867 0.4389870 0.5192159 0.6255132 0.6255132 :EIG00051: 0.6770574 0.6781858 0.7128822 0.7233293 0.8581582 :EIG00056: 0.8863158 0.9141287 0.9264633 0.9314676 0.9534556 :EIG00061: 0.9534556 0.9553281 0.9752293 0.9752293 1.0668323 :EIG00066: 1.0668323 1.0899690 1.1744050 1.2648291 1.2648291 :EIG00071: 1.2708041 1.3248040 1.4001341 1.4472610 1.4522662 :EIG00076: 1.4522662 1.4640457 1.4640457 1.5430086 1.6150152 :EIG00081: 1.6231927 1.7366644 1.7366644 1.7552040 1.8074370 :EIG00086: 1.8136780 1.8136780 1.8222966 1.8752793 1.9959361 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200664 0.240841 2.00000000 :BAN00039: 39 0.215543 0.297540 2.00000000 :BAN00040: 40 0.234433 0.297540 2.00000000 :BAN00041: 41 0.267124 0.324513 2.00000000 :BAN00042: 42 0.298291 0.357490 2.00000000 :BAN00043: 43 0.304894 0.395160 2.00000000 :BAN00044: 44 0.304894 0.399491 2.00000000 :BAN00045: 45 0.357421 0.422465 1.93183666 :BAN00046: 46 0.358626 0.422465 1.90226367 :BAN00047: 47 0.379135 0.521327 0.08619749 :BAN00048: 48 0.379135 0.534127 0.07970218 :BAN00049: 49 0.464512 0.625513 0.00000000 :BAN00050: 50 0.464512 0.625513 0.00000000 :BAN00051: 51 0.662017 0.781340 0.00000000 :BAN00052: 52 0.678186 0.807568 0.00000000 :BAN00053: 53 0.712882 0.835213 0.00000000 Energy to separate low and high energystates: -0.04894 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90453 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50370 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4347 6.1864 0.0270 2.1230 4.3117 0.0000 1.3013 1.2656 1.1713 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4391 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1844 0.3710 0.2148 6.1122 0.3395 0.0208 0.2568 :VZZ001: EFG INSIDE SPHERE 1 = 0.680898 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612610.0155 0.0103 0.5472 1.0655 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0058 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6009 0.2170 0.0566 0.3260 0.0100 0.3386 :VZZ002: EFG INSIDE SPHERE 2 = -2.759057 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538299 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1678 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.800003 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8133 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1751 5.3889 0.0555 0.0098 0.1710 0.0026 0.1450 :VZZ004: EFG INSIDE SPHERE 4 = 1.615765 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.156175523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378865914 Ry :2S 001: 2S -59.303452892 Ry :2PP001: 2P* -51.005636864 Ry :2P 001: 2P -50.088216447 Ry :3S 001: 3S -5.972051226 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.159 0.000 0.000 -604.159 :1S 002: 1S -860.201314157 Ry :2S 002: 2S -108.334396382 Ry :2PP002: 2P* -96.690855690 Ry :2P 002: 2P -94.003583615 Ry :3S 002: 3S -13.091724601 Ry :3PP002: 3P* -9.180695564 Ry :3P 002: 3P -8.811656122 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.704 0.000 0.000 143.704 :1S 003: 1S -1169.979366878 Ry :2S 003: 2S -157.590173306 Ry :2PP003: 2P* -143.328410939 Ry :2P 003: 2P -138.300403361 Ry :3S 003: 3S -23.588869115 Ry :3PP003: 3P* -18.410090789 Ry :3P 003: 3P -17.639322649 Ry :3DD003: 3D* -8.552495838 Ry :3D 003: 3D -8.417999985 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733457669 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948523 0.000000 14883.123456 14889.071979 :RTO002: 2 38.933556 0.000000 34991.547795 35030.481351 :RTO003: 3 135.809263 0.000000 59854.015176 59989.824439 :RTO004: 4 23.399119 0.000000 439.210897 462.610016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1882797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0503967 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8186873 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5381365 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175428 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379764 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010577 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001311 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000569 :DIS : CHARGE DISTANCE ( 0.0018461 for atom 1 spin 1) 0.0007730 :BIG check (qbig,qrms,qtot) 0.615D-03 0.754D-03 0.773D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14985 DISTAN 0.0003817 :CHARG: CLM CHARGE TOTAL 5.64588 DISTAN 0.0007417 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 0.9862 Expected 0.0306 Next 0.0284 All 0.9863 :INFO : Bounds 0.556D-01 0.200D+00 0.352D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.693 RED 0.986 PRED 0.031 NEXT 0.028 :INFO : DMIXM and Projections 0.556D-01 0.284D-01 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.303D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.861D-02 |PRATT|= 0.176D-02 ANGLE= 32.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1895979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379799 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727224 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.087 0.000 0.000 175.087 partial forces :FOR003: 3.ATOM 1.775 0.000 0.000 1.775 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.087 partial forces :FCA003: 3.ATOM 0.000 0.000 1.775 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.775000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40764E+00 :EFG001: EFG = 0.74801 *10**21 V / m**2 V20 TOT/SRF= 0.64779 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37400 0.00000 0.00000 -0.37400 0.00000 0.00000 0.00000 -0.37400 0.00000 0.00000 -0.37400 0.00000 0.00000 0.00000 0.74801 0.00000 0.00000 0.74801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.76756 *10**21 V / m**2 V20 TOT/SRF= -2.39678 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38378 0.00000 0.00000 1.38378 0.00000 0.00000 0.00000 1.38378 0.00000 0.00000 1.38378 0.00000 0.00000 0.00000 -2.76756 0.00000 0.00000 -2.76756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.83374 *10**21 V / m**2 V20 TOT/SRF= -1.58807 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91687 0.00000 0.00000 0.91687 0.00000 0.00000 0.00000 0.91687 0.00000 0.00000 0.91687 0.00000 0.00000 0.00000 -1.83374 0.00000 0.00000 -1.83374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54435E+00 :EFG004: EFG = 1.68060 *10**21 V / m**2 V20 TOT/SRF= 1.45544 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 -0.84030 0.00000 0.00000 -0.84030 0.00000 0.00000 0.00000 1.68060 0.00000 0.00000 1.68060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.145 0.000 0.000 780.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.421 0.000 0.000 -141.421 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4029488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3440759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638362E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638362E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171117E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171117E-01 :DEN : DENSITY INTEGRALS = -11403.539510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45167 0.32808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21493 -0.45167 -0.76326 v5,v5c,v5x -0.36601 0.32808 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19303 0.78471 -0.59168 v5,v5c,v5x 0.19303 0.78471 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4850 E(BOTTOM)= -3.521 E(TOP)= -3.449 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837033 -3.4837033 -3.4789953 -3.4789953 -3.4733923 :EIG00006: -3.4723771 -2.0988170 -2.0987504 -2.0978982 -2.0978697 :EIG00011: -2.0977783 -2.0977783 -2.0977245 -2.0977245 -2.0965269 :EIG00016: -2.0965193 -2.0872224 -2.0826223 -1.3187866 -1.2843991 :EIG00021: -0.7668916 -0.7668916 -0.7626687 -0.7591494 -0.7591494 :EIG00026: -0.7488505 -0.4059823 -0.3169504 0.0156627 0.0183094 :EIG00031: 0.0183094 0.0391651 0.1086910 0.1086910 0.1355573 :EIG00036: 0.1762226 0.2073027 0.2073027 0.2524257 0.2774463 :EIG00041: 0.2774463 0.3557425 0.3926068 0.3949999 0.4222156 :EIG00046: 0.4222156 0.4388375 0.5192109 0.6254955 0.6254955 :EIG00051: 0.6770623 0.6781882 0.7129010 0.7232555 0.8581797 :EIG00056: 0.8863616 0.9141615 0.9265085 0.9314364 0.9534434 :EIG00061: 0.9534434 0.9553474 0.9752433 0.9752433 1.0668495 :EIG00066: 1.0668495 1.0899757 1.1743959 1.2648380 1.2648380 :EIG00071: 1.2708017 1.3248323 1.4001061 1.4472506 1.4522337 :EIG00076: 1.4522337 1.4640647 1.4640647 1.5429601 1.6150059 :EIG00081: 1.6231871 1.7366648 1.7366648 1.7552098 1.8074469 :EIG00086: 1.8136796 1.8136796 1.8223113 1.8752762 1.9959494 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200598 0.240801 2.00000000 :BAN00039: 39 0.215483 0.297472 2.00000000 :BAN00040: 40 0.234370 0.297472 2.00000000 :BAN00041: 41 0.267065 0.324393 2.00000000 :BAN00042: 42 0.298192 0.357421 2.00000000 :BAN00043: 43 0.304867 0.394998 2.00000000 :BAN00044: 44 0.304867 0.399452 2.00000000 :BAN00045: 45 0.357349 0.422394 1.93186413 :BAN00046: 46 0.358559 0.422394 1.90227044 :BAN00047: 47 0.379049 0.521286 0.08617025 :BAN00048: 48 0.379049 0.534097 0.07969517 :BAN00049: 49 0.464402 0.625495 0.00000000 :BAN00050: 50 0.464402 0.625495 0.00000000 :BAN00051: 51 0.662042 0.781336 0.00000000 :BAN00052: 52 0.678188 0.807572 0.00000000 :BAN00053: 53 0.712901 0.835199 0.00000000 Energy to separate low and high energystates: -0.04889 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90444 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50361 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4347 6.1871 0.0270 2.1230 4.3117 0.0000 1.3013 1.2662 1.1715 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4392 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3710 0.2147 6.1129 0.3394 0.0208 0.2567 :VZZ001: EFG INSIDE SPHERE 1 = 0.709072 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1974 1.6006 0.2170 0.0566 0.3259 0.0100 0.3385 :VZZ002: EFG INSIDE SPHERE 2 = -2.755640 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1499 0.0118 1.8088 3.6120 0.0000 0.0188 0.0261 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1451 0.1677 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.798913 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496716 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1710 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616049 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.157159437 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378872486 Ry :2S 001: 2S -59.303490067 Ry :2PP001: 2P* -51.005669126 Ry :2P 001: 2P -50.088249163 Ry :3S 001: 3S -5.972160456 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.600 0.000 0.000 -604.600 :1S 002: 1S -860.201277549 Ry :2S 002: 2S -108.334363856 Ry :2PP002: 2P* -96.690822884 Ry :2P 002: 2P -94.003550848 Ry :3S 002: 3S -13.091685860 Ry :3PP002: 3P* -9.180656876 Ry :3P 002: 3P -8.811617340 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.281 0.000 0.000 143.281 :1S 003: 1S -1169.979322428 Ry :2S 003: 2S -157.590129425 Ry :2PP003: 2P* -143.328366938 Ry :2P 003: 2P -138.300359379 Ry :3S 003: 3S -23.588826431 Ry :3PP003: 3P* -18.410048084 Ry :3P 003: 3P -17.639279965 Ry :3DD003: 3D* -8.552453087 Ry :3D 003: 3D -8.417957241 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733393001 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949302 0.000000 14883.122104 14889.071405 :RTO002: 2 38.932736 0.000000 34991.547492 35030.480228 :RTO003: 3 135.808802 0.000000 59854.015251 59989.824053 :RTO004: 4 23.399049 0.000000 439.210879 462.609928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1874966 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0511548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8184045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380831 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1895979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379799 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006734 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000849 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000355 :DIS : CHARGE DISTANCE ( 0.0011977 for atom 1 spin 1) 0.0004979 :BIG check (qbig,qrms,qtot) 0.399D-03 0.487D-03 0.498D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15004 DISTAN 0.0002475 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0004799 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.6478 Expected 0.0284 Next 0.0671 All 0.6470 :INFO : Bounds 0.860D-01 0.200D+00 0.149D+01 0.860D-01 :DIRM : MEMORY 8/8 RESCALE 4.521 RED 0.648 PRED 0.028 NEXT 0.067 :INFO : DMIXM and Projections 0.860D-01 0.671D-01 :DIRP : |BROYD|= 0.348D-02 |PRATT|= 0.372D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.159D-01 |PRATT|= 0.177D-02 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525703 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379852 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.545 0.000 0.000 175.545 partial forces :FOR003: 3.ATOM 1.860 0.000 0.000 1.860 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.545 partial forces :FCA003: 3.ATOM 0.000 0.000 1.860 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.545000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.860000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40743E+00 :EFG001: EFG = 0.70591 *10**21 V / m**2 V20 TOT/SRF= 0.61133 -0.03361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35295 0.00000 0.00000 -0.35295 0.00000 0.00000 0.00000 -0.35295 0.00000 0.00000 -0.35295 0.00000 0.00000 0.00000 0.70591 0.00000 0.00000 0.70591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78590 *10**21 V / m**2 V20 TOT/SRF= -2.41266 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39295 0.00000 0.00000 1.39295 0.00000 0.00000 0.00000 1.39295 0.00000 0.00000 1.39295 0.00000 0.00000 0.00000 -2.78590 0.00000 0.00000 -2.78590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10447E+00 :EFG003: EFG = -1.82688 *10**21 V / m**2 V20 TOT/SRF= -1.58212 -0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91344 0.00000 0.00000 0.91344 0.00000 0.00000 0.00000 0.91344 0.00000 0.00000 0.91344 0.00000 0.00000 0.00000 -1.82688 0.00000 0.00000 -1.82688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54445E+00 :EFG004: EFG = 1.68084 *10**21 V / m**2 V20 TOT/SRF= 1.45565 0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84042 0.00000 0.00000 -0.84042 0.00000 0.00000 0.00000 -0.84042 0.00000 0.00000 -0.84042 0.00000 0.00000 0.00000 1.68084 0.00000 0.00000 1.68084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.928 0.000 0.000 781.928 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.838 0.000 0.000 -140.838 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637790E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171158E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171158E-01 :DEN : DENSITY INTEGRALS = -11403.543547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45212 0.32815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21528 -0.45212 -0.76316 v5,v5c,v5x -0.36594 0.32815 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839691 -3.4839691 -3.4792602 -3.4792602 -3.4734835 :EIG00006: -3.4724680 -2.0987516 -2.0986849 -2.0978326 -2.0978041 :EIG00011: -2.0977115 -2.0977115 -2.0976576 -2.0976576 -2.0964593 :EIG00016: -2.0964517 -2.0871397 -2.0825399 -1.3186874 -1.2842988 :EIG00021: -0.7668034 -0.7668034 -0.7626007 -0.7590610 -0.7590610 :EIG00026: -0.7487831 -0.4060401 -0.3169608 0.0157449 0.0184059 :EIG00031: 0.0184059 0.0392664 0.1087883 0.1087883 0.1354952 :EIG00036: 0.1760627 0.2071898 0.2071898 0.2521557 0.2773524 :EIG00041: 0.2773524 0.3556143 0.3925257 0.3946978 0.4220810 :EIG00046: 0.4220810 0.4385579 0.5192019 0.6254603 0.6254603 :EIG00051: 0.6770720 0.6781929 0.7129365 0.7231169 0.8582216 :EIG00056: 0.8864501 0.9142244 0.9265954 0.9313784 0.9534213 :EIG00061: 0.9534213 0.9553866 0.9752710 0.9752710 1.0668827 :EIG00066: 1.0668827 1.0899886 1.1743815 1.2648558 1.2648558 :EIG00071: 1.2707969 1.3248876 1.4000528 1.4472295 1.4521736 :EIG00076: 1.4521736 1.4641020 1.4641020 1.5428681 1.6149898 :EIG00081: 1.6231794 1.7366667 1.7366667 1.7552238 1.8074668 :EIG00086: 1.8136832 1.8136832 1.8223406 1.8752700 1.9959769 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200474 0.240723 2.00000000 :BAN00039: 39 0.215369 0.297345 2.00000000 :BAN00040: 40 0.234251 0.297345 2.00000000 :BAN00041: 41 0.266953 0.324168 2.00000000 :BAN00042: 42 0.298007 0.357289 2.00000000 :BAN00043: 43 0.304815 0.394696 2.00000000 :BAN00044: 44 0.304815 0.399378 2.00000000 :BAN00045: 45 0.357214 0.422260 1.93191828 :BAN00046: 46 0.358431 0.422260 1.90228453 :BAN00047: 47 0.378887 0.521209 0.08611613 :BAN00048: 48 0.378887 0.534040 0.07968107 :BAN00049: 49 0.464196 0.625460 0.00000000 :BAN00050: 50 0.464196 0.625460 0.00000000 :BAN00051: 51 0.662091 0.781329 0.00000000 :BAN00052: 52 0.678193 0.807580 0.00000000 :BAN00053: 53 0.712937 0.835174 0.00000000 Energy to separate low and high energystates: -0.04881 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90428 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4348 6.1884 0.0270 2.1230 4.3118 0.0000 1.3012 1.2671 1.1719 2.4482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1843 0.3711 0.2146 6.1141 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.760951 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611910.0155 0.0104 0.5469 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5224 9.9589 -2.0976 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1973 1.6001 0.2169 0.0566 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.749325 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538143 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1400 0.1552 0.1147 0.1450 0.1676 0.0109 0.1194 :VZZ003: EFG INSIDE SPHERE 3 = -1.796879 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496657 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0557 0.0098 0.1709 0.0026 0.1449 :VZZ004: EFG INSIDE SPHERE 4 = 1.616634 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.158965580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6162969976 = 26.2365417792 sum_i Sigma_oo(i)*n(i)/2= 82.3119231868 *n/2= 82.3430738126 :EORB -0.694823437034 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378897876 Ry :2S 001: 2S -59.303566985 Ry :2PP001: 2P* -51.005737650 Ry :2P 001: 2P -50.088318464 Ry :3S 001: 3S -5.972365715 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.483 0.000 0.000 -605.483 :1S 002: 1S -860.201207351 Ry :2S 002: 2S -108.334302231 Ry :2PP002: 2P* -96.690760495 Ry :2P 002: 2P -94.003488564 Ry :3S 002: 3S -13.091616734 Ry :3PP002: 3P* -9.180587876 Ry :3P 002: 3P -8.811548238 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.794 0.000 0.000 142.794 :1S 003: 1S -1169.979235825 Ry :2S 003: 2S -157.590043903 Ry :2PP003: 2P* -143.328281188 Ry :2P 003: 2P -138.300273665 Ry :3S 003: 3S -23.588743141 Ry :3PP003: 3P* -18.409964758 Ry :3P 003: 3P -17.639196677 Ry :3DD003: 3D* -8.552369678 Ry :3D 003: 3D -8.417873846 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733269999 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950747 0.000000 14883.119729 14889.070475 :RTO002: 2 38.931301 0.000000 34991.546983 35030.478284 :RTO003: 3 135.807898 0.000000 59854.015241 59989.823139 :RTO004: 4 23.398908 0.000000 439.210851 462.609758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379806 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525703 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379852 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000396 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000046 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0005170 for atom 1 spin 1) 0.0001450 :BIG check (qbig,qrms,qtot) 0.172D-03 0.183D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15047 DISTAN 0.0000536 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0001290 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 0.2440 Expected 0.0671 Next 0.2687 All 0.2667 :INFO : Bounds 0.172D+00 0.200D+00 0.372D+00 0.172D+00 :DIRM : MEMORY 8/8 RESCALE 4.588 RED 0.244 PRED 0.067 NEXT 0.269 :INFO : DMIXM and Projections 0.172D+00 0.269D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.163D-03 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.944D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.172 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525724 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178928 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379850 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.445 0.000 0.000 176.445 partial forces :FOR003: 3.ATOM 1.956 0.000 0.000 1.956 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.445 partial forces :FCA003: 3.ATOM 0.000 0.000 1.956 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.445000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.956000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40743E+00 :EFG001: EFG = 0.70516 *10**21 V / m**2 V20 TOT/SRF= 0.61068 -0.03361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35258 0.00000 0.00000 -0.35258 0.00000 0.00000 0.00000 -0.35258 0.00000 0.00000 -0.35258 0.00000 0.00000 0.00000 0.70516 0.00000 0.00000 0.70516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78551 *10**21 V / m**2 V20 TOT/SRF= -2.41232 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39276 0.00000 0.00000 1.39276 0.00000 0.00000 0.00000 1.39276 0.00000 0.00000 1.39276 0.00000 0.00000 0.00000 -2.78551 0.00000 0.00000 -2.78551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10448E+00 :EFG003: EFG = -1.82659 *10**21 V / m**2 V20 TOT/SRF= -1.58187 -0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91329 0.00000 0.00000 0.91329 0.00000 0.00000 0.00000 0.91329 0.00000 0.00000 0.91329 0.00000 0.00000 0.00000 -1.82659 0.00000 0.00000 -1.82659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54445E+00 :EFG004: EFG = 1.68078 *10**21 V / m**2 V20 TOT/SRF= 1.45560 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 -0.84039 0.00000 0.00000 -0.84039 0.00000 0.00000 0.00000 1.68078 0.00000 0.00000 1.68078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.025 0.000 0.000 782.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.238 0.000 0.000 -141.238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035131E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637706E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171157E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171157E-01 :DEN : DENSITY INTEGRALS = -11403.542956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45212 0.32815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21528 -0.45212 -0.76316 v5,v5c,v5x -0.36593 0.32815 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59167 v5,v5c,v5x 0.19305 0.78472 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839780 -3.4839780 -3.4792692 -3.4792692 -3.4734915 :EIG00006: -3.4724760 -2.0987555 -2.0986888 -2.0978365 -2.0978080 :EIG00011: -2.0977154 -2.0977154 -2.0976615 -2.0976615 -2.0964631 :EIG00016: -2.0964555 -2.0871369 -2.0825371 -1.3186817 -1.2842929 :EIG00021: -0.7668005 -0.7668005 -0.7625981 -0.7590582 -0.7590582 :EIG00026: -0.7487803 -0.4060445 -0.3169649 0.0157495 0.0184117 :EIG00031: 0.0184117 0.0392717 0.1087940 0.1087940 0.1354918 :EIG00036: 0.1760582 0.2071841 0.2071841 0.2521484 0.2773471 :EIG00041: 0.2773471 0.3556081 0.3925208 0.3946898 0.4220748 :EIG00046: 0.4220748 0.4385497 0.5192003 0.6254554 0.6254554 :EIG00051: 0.6770711 0.6781921 0.7129360 0.7231117 0.8582226 :EIG00056: 0.8864529 0.9142254 0.9265974 0.9313767 0.9534205 :EIG00061: 0.9534205 0.9553892 0.9752714 0.9752714 1.0668828 :EIG00066: 1.0668828 1.0899882 1.1743824 1.2648560 1.2648560 :EIG00071: 1.2707950 1.3248891 1.4000493 1.4472266 1.4521719 :EIG00076: 1.4521719 1.4641029 1.4641029 1.5428646 1.6149894 :EIG00081: 1.6231808 1.7366664 1.7366664 1.7552256 1.8074678 :EIG00086: 1.8136826 1.8136826 1.8223414 1.8752682 1.9959784 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200470 0.240719 2.00000000 :BAN00039: 39 0.215364 0.297340 2.00000000 :BAN00040: 40 0.234246 0.297340 2.00000000 :BAN00041: 41 0.266948 0.324161 2.00000000 :BAN00042: 42 0.298000 0.357283 2.00000000 :BAN00043: 43 0.304811 0.394688 2.00000000 :BAN00044: 44 0.304811 0.399374 2.00000000 :BAN00045: 45 0.357208 0.422253 1.93192114 :BAN00046: 46 0.358425 0.422253 1.90228641 :BAN00047: 47 0.378880 0.521204 0.08611443 :BAN00048: 48 0.378880 0.534037 0.07967802 :BAN00049: 49 0.464189 0.625455 0.00000000 :BAN00050: 50 0.464189 0.625455 0.00000000 :BAN00051: 51 0.662091 0.781327 0.00000000 :BAN00052: 52 0.678192 0.807579 0.00000000 :BAN00053: 53 0.712936 0.835172 0.00000000 Energy to separate low and high energystates: -0.04880 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90428 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4346 6.1894 0.0270 2.1229 4.3117 0.0000 1.3021 1.2733 1.1704 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1843 0.3709 0.2147 6.1151 0.3390 0.0208 0.2561 :VZZ001: EFG INSIDE SPHERE 1 = 0.949548 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611510.0156 0.0104 0.5466 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5224 9.9589 -2.0976 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5996 0.2168 0.0566 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.713063 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538074 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807440 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496613 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8943 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0557 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617115 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162589726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378927512 Ry :2S 001: 2S -59.303587882 Ry :2PP001: 2P* -51.005759793 Ry :2P 001: 2P -50.088340494 Ry :3S 001: 3S -5.972374599 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.537 0.000 0.000 -605.537 :1S 002: 1S -860.201206701 Ry :2S 002: 2S -108.334302566 Ry :2PP002: 2P* -96.690760610 Ry :2P 002: 2P -94.003488707 Ry :3S 002: 3S -13.091620510 Ry :3PP002: 3P* -9.180591667 Ry :3P 002: 3P -8.811552089 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.124 0.000 0.000 143.124 :1S 003: 1S -1169.979233278 Ry :2S 003: 2S -157.590041264 Ry :2PP003: 2P* -143.328278564 Ry :2P 003: 2P -138.300271039 Ry :3S 003: 3S -23.588740384 Ry :3PP003: 3P* -18.409962002 Ry :3P 003: 3P -17.639193918 Ry :3DD003: 3D* -8.552366922 Ry :3D 003: 3D -8.417871089 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733267090 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950911 0.000000 14883.119968 14889.070879 :RTO002: 2 38.927468 0.000000 34991.547002 35030.474470 :RTO003: 3 135.807280 0.000000 59854.015203 59989.822483 :RTO004: 4 23.398859 0.000000 439.210856 462.609715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855557 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174396 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379112 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525724 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178928 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379850 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010936 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004203 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000592 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000401 :DIS : CHARGE DISTANCE ( 0.0010936 for atom 1 spin 1) 0.0004033 :BIG check (qbig,qrms,qtot) 0.365D-03 0.415D-03 0.403D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15044 DISTAN 0.0002855 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0005000 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 4.6608 Expected 0.2687 Next 0.0833 All 3.9263 :INFO : Bounds 0.860D-01 0.200D+00 0.120D+01 0.860D-01 :DIRM : MEMORY 8/8 RESCALE 4.578 RED 4.661 PRED 0.269 NEXT 0.083 :INFO : DMIXM and Projections 0.860D-01 0.833D-01 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.434D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.455D-03 |PRATT|= 0.185D-02 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179036 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379873 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727613 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.488 0.000 0.000 176.488 partial forces :FOR003: 3.ATOM 1.886 0.000 0.000 1.886 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.488 partial forces :FCA003: 3.ATOM 0.000 0.000 1.886 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.488000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.886000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40744E+00 :EFG001: EFG = 0.70813 *10**21 V / m**2 V20 TOT/SRF= 0.61326 -0.03360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35406 0.00000 0.00000 -0.35406 0.00000 0.00000 0.00000 -0.35406 0.00000 0.00000 -0.35406 0.00000 0.00000 0.00000 0.70813 0.00000 0.00000 0.70813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78538 *10**21 V / m**2 V20 TOT/SRF= -2.41221 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39269 0.00000 0.00000 1.39269 0.00000 0.00000 0.00000 1.39269 0.00000 0.00000 1.39269 0.00000 0.00000 0.00000 -2.78538 0.00000 0.00000 -2.78538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10447E+00 :EFG003: EFG = -1.82705 *10**21 V / m**2 V20 TOT/SRF= -1.58227 -0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91352 0.00000 0.00000 0.91352 0.00000 0.00000 0.00000 0.91352 0.00000 0.00000 0.91352 0.00000 0.00000 0.00000 -1.82705 0.00000 0.00000 -1.82705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54444E+00 :EFG004: EFG = 1.68074 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68074 0.00000 0.00000 1.68074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.815 0.000 0.000 781.815 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.009 0.000 0.000 -141.009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433900E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637832E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171162E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171162E-01 :DEN : DENSITY INTEGRALS = -11403.542335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45211 0.32815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21527 -0.45211 -0.76316 v5,v5c,v5x -0.36594 0.32815 -0.69408 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78471 -0.59167 v5,v5c,v5x 0.19304 0.78471 -0.59167 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839717 -3.4839717 -3.4792629 -3.4792629 -3.4734927 :EIG00006: -3.4724772 -2.0987538 -2.0986871 -2.0978348 -2.0978063 :EIG00011: -2.0977135 -2.0977135 -2.0976596 -2.0976596 -2.0964611 :EIG00016: -2.0964535 -2.0871450 -2.0825452 -1.3186914 -1.2843028 :EIG00021: -0.7668089 -0.7668089 -0.7626052 -0.7590666 -0.7590666 :EIG00026: -0.7487874 -0.4060407 -0.3169628 0.0157410 0.0184019 :EIG00031: 0.0184019 0.0392621 0.1087842 0.1087842 0.1354930 :EIG00036: 0.1760625 0.2071871 0.2071871 0.2521561 0.2773505 :EIG00041: 0.2773505 0.3556094 0.3925209 0.3946978 0.4220776 :EIG00046: 0.4220776 0.4385568 0.5191990 0.6254557 0.6254557 :EIG00051: 0.6770673 0.6781902 0.7129319 0.7231154 0.8582178 :EIG00056: 0.8864448 0.9142201 0.9265899 0.9313764 0.9534191 :EIG00061: 0.9534191 0.9553830 0.9752673 0.9752673 1.0668790 :EIG00066: 1.0668790 1.0899851 1.1743791 1.2648526 1.2648526 :EIG00071: 1.2707937 1.3248826 1.4000504 1.4472273 1.4521717 :EIG00076: 1.4521717 1.4640982 1.4640982 1.5428679 1.6149864 :EIG00081: 1.6231770 1.7366635 1.7366635 1.7552210 1.8074640 :EIG00086: 1.8136802 1.8136802 1.8223368 1.8752671 1.9959728 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200474 0.240722 2.00000000 :BAN00039: 39 0.215367 0.297344 2.00000000 :BAN00040: 40 0.234249 0.297344 2.00000000 :BAN00041: 41 0.266951 0.324166 2.00000000 :BAN00042: 42 0.298005 0.357284 2.00000000 :BAN00043: 43 0.304811 0.394696 2.00000000 :BAN00044: 44 0.304811 0.399374 2.00000000 :BAN00045: 45 0.357210 0.422256 1.93192183 :BAN00046: 46 0.358426 0.422256 1.90228730 :BAN00047: 47 0.378883 0.521205 0.08611804 :BAN00048: 48 0.378883 0.534037 0.07967857 :BAN00049: 49 0.464193 0.625456 0.00000000 :BAN00050: 50 0.464193 0.625456 0.00000000 :BAN00051: 51 0.662086 0.781325 0.00000000 :BAN00052: 52 0.678190 0.807577 0.00000000 :BAN00053: 53 0.712932 0.835171 0.00000000 Energy to separate low and high energystates: -0.04881 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90428 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4346 6.1894 0.0270 2.1229 4.3117 0.0000 1.3021 1.2732 1.1704 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3709 0.2147 6.1151 0.3390 0.0208 0.2561 :VZZ001: EFG INSIDE SPHERE 1 = 0.947326 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611510.0156 0.0104 0.5466 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5224 9.9589 -2.0976 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5997 0.2168 0.0566 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.713129 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538079 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807539 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496616 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0557 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617062 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162694327 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378925846 Ry :2S 001: 2S -59.303588209 Ry :2PP001: 2P* -51.005759956 Ry :2P 001: 2P -50.088340671 Ry :3S 001: 3S -5.972371115 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.419 0.000 0.000 -605.419 :1S 002: 1S -860.201207995 Ry :2S 002: 2S -108.334303299 Ry :2PP002: 2P* -96.690761495 Ry :2P 002: 2P -94.003489573 Ry :3S 002: 3S -13.091618740 Ry :3PP002: 3P* -9.180589881 Ry :3P 002: 3P -8.811550259 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.935 0.000 0.000 142.935 :1S 003: 1S -1169.979242728 Ry :2S 003: 2S -157.590050419 Ry :2PP003: 2P* -143.328287773 Ry :2P 003: 2P -138.300280239 Ry :3S 003: 3S -23.588749083 Ry :3PP003: 3P* -18.409970706 Ry :3P 003: 3P -17.639202613 Ry :3DD003: 3D* -8.552375628 Ry :3D 003: 3D -8.417879791 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733275550 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950863 0.000000 14883.119965 14889.070828 :RTO002: 2 38.927395 0.000000 34991.546884 35030.474279 :RTO003: 3 135.807339 0.000000 59854.015506 59989.822845 :RTO004: 4 23.398858 0.000000 439.210851 462.609709 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174429 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379163 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179036 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000584 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000414 :DIS : CHARGE DISTANCE ( 0.0010627 for atom 1 spin 1) 0.0003980 :BIG check (qbig,qrms,qtot) 0.354D-03 0.406D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15025 DISTAN 0.0002811 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004906 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.9827 Expected 0.0833 Next 0.0711 All 0.9813 :INFO : Bounds 0.876D-01 0.200D+00 0.141D+01 0.876D-01 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 0.983 PRED 0.083 NEXT 0.071 :INFO : DMIXM and Projections 0.876D-01 0.711D-01 :DIRP : |BROYD|= 0.515D-03 |PRATT|= 0.435D-03 ANGLE= 100.2 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.185D-02 ANGLE= 134.4 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178768 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379828 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727601 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.396 0.000 0.000 176.396 partial forces :FOR003: 3.ATOM 1.926 0.000 0.000 1.926 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.396 partial forces :FCA003: 3.ATOM 0.000 0.000 1.926 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.926000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40742E+00 :EFG001: EFG = 0.70031 *10**21 V / m**2 V20 TOT/SRF= 0.60649 -0.03362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35016 0.00000 0.00000 -0.35016 0.00000 0.00000 0.00000 -0.35016 0.00000 0.00000 -0.35016 0.00000 0.00000 0.00000 0.70031 0.00000 0.00000 0.70031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78621 *10**21 V / m**2 V20 TOT/SRF= -2.41293 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39310 0.00000 0.00000 1.39310 0.00000 0.00000 0.00000 1.39310 0.00000 0.00000 1.39310 0.00000 0.00000 0.00000 -2.78621 0.00000 0.00000 -2.78621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10448E+00 :EFG003: EFG = -1.82580 *10**21 V / m**2 V20 TOT/SRF= -1.58119 -0.02211 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91290 0.00000 0.00000 0.91290 0.00000 0.00000 0.00000 0.91290 0.00000 0.00000 0.91290 0.00000 0.00000 0.00000 -1.82580 0.00000 0.00000 -1.82580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54447E+00 :EFG004: EFG = 1.68071 *10**21 V / m**2 V20 TOT/SRF= 1.45554 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 -0.84036 0.00000 0.00000 -0.84036 0.00000 0.00000 0.00000 1.68071 0.00000 0.00000 1.68071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.299 0.000 0.000 782.299 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.811 0.000 0.000 -141.811 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034824E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637514E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637514E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171154E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171154E-01 :DEN : DENSITY INTEGRALS = -11403.543095 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45214 0.32817 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21530 -0.45214 -0.76316 v5,v5c,v5x -0.36592 0.32817 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839846 -3.4839846 -3.4792758 -3.4792758 -3.4734828 :EIG00006: -3.4724673 -2.0987629 -2.0986962 -2.0978440 -2.0978155 :EIG00011: -2.0977226 -2.0977226 -2.0976687 -2.0976687 -2.0964703 :EIG00016: -2.0964627 -2.0871297 -2.0825301 -1.3186697 -1.2842807 :EIG00021: -0.7667930 -0.7667930 -0.7625917 -0.7590508 -0.7590508 :EIG00026: -0.7487738 -0.4060523 -0.3169713 0.0157595 0.0184236 :EIG00031: 0.0184236 0.0392832 0.1088061 0.1088061 0.1354891 :EIG00036: 0.1760515 0.2071815 0.2071815 0.2521393 0.2773422 :EIG00041: 0.2773422 0.3556107 0.3925236 0.3946803 0.4220731 :EIG00046: 0.4220731 0.4385414 0.5192000 0.6254541 0.6254541 :EIG00051: 0.6770742 0.6781920 0.7129383 0.7231053 0.8582264 :EIG00056: 0.8864602 0.9142297 0.9266035 0.9313767 0.9534198 :EIG00061: 0.9534198 0.9553959 0.9752738 0.9752738 1.0668850 :EIG00066: 1.0668850 1.0899907 1.1743849 1.2648580 1.2648580 :EIG00071: 1.2707942 1.3248943 1.4000458 1.4472229 1.4521710 :EIG00076: 1.4521710 1.4641068 1.4641068 1.5428591 1.6149912 :EIG00081: 1.6231842 1.7366680 1.7366680 1.7552306 1.8074708 :EIG00086: 1.8136832 1.8136832 1.8223456 1.8752685 1.9959835 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200463 0.240713 2.00000000 :BAN00039: 39 0.215360 0.297335 2.00000000 :BAN00040: 40 0.234242 0.297335 2.00000000 :BAN00041: 41 0.266942 0.324155 2.00000000 :BAN00042: 42 0.297997 0.357286 2.00000000 :BAN00043: 43 0.304811 0.394678 2.00000000 :BAN00044: 44 0.304811 0.399376 2.00000000 :BAN00045: 45 0.357209 0.422252 1.93191592 :BAN00046: 46 0.358425 0.422252 1.90228384 :BAN00047: 47 0.378881 0.521203 0.08611451 :BAN00048: 48 0.378881 0.534035 0.07968573 :BAN00049: 49 0.464185 0.625454 0.00000000 :BAN00050: 50 0.464185 0.625454 0.00000000 :BAN00051: 51 0.662095 0.781328 0.00000000 :BAN00052: 52 0.678192 0.807578 0.00000000 :BAN00053: 53 0.712938 0.835173 0.00000000 Energy to separate low and high energystates: -0.04879 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054245 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4346 6.1894 0.0270 2.1229 4.3117 0.0000 1.3021 1.2733 1.1705 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1843 0.3709 0.2146 6.1151 0.3390 0.0208 0.2561 :VZZ001: EFG INSIDE SPHERE 1 = 0.954242 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611510.0156 0.0104 0.5466 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5224 9.9589 -2.0976 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5997 0.2168 0.0566 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.713037 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538070 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807327 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496609 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8943 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0557 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617210 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162570111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378941715 Ry :2S 001: 2S -59.303593282 Ry :2PP001: 2P* -51.005766332 Ry :2P 001: 2P -50.088346932 Ry :3S 001: 3S -5.972375766 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.694 0.000 0.000 -605.694 :1S 002: 1S -860.201208062 Ry :2S 002: 2S -108.334305156 Ry :2PP002: 2P* -96.690762903 Ry :2P 002: 2P -94.003491038 Ry :3S 002: 3S -13.091627792 Ry :3PP002: 3P* -9.180598968 Ry :3P 002: 3P -8.811559468 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.598 0.000 0.000 143.598 :1S 003: 1S -1169.979225868 Ry :2S 003: 2S -157.590033916 Ry :2PP003: 2P* -143.328271201 Ry :2P 003: 2P -138.300263677 Ry :3S 003: 3S -23.588733192 Ry :3PP003: 3P* -18.409954807 Ry :3P 003: 3P -17.639186724 Ry :3DD003: 3D* -8.552359721 Ry :3D 003: 3D -8.417863889 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733258689 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950936 0.000000 14883.120061 14889.070997 :RTO002: 2 38.927629 0.000000 34991.547134 35030.474763 :RTO003: 3 135.807246 0.000000 59854.014986 59989.822232 :RTO004: 4 23.398866 0.000000 439.210865 462.609731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855552 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174529 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379080 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178768 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379828 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000594 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000383 :DIS : CHARGE DISTANCE ( 0.0011064 for atom 1 spin 1) 0.0003987 :BIG check (qbig,qrms,qtot) 0.369D-03 0.416D-03 0.399D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0002904 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0005141 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 1.0406 Expected 0.0711 Next 0.0711 All 1.0472 :INFO : Bounds 0.837D-01 0.200D+00 0.141D+01 0.837D-01 :DIRM : MEMORY 8/8 RESCALE 4.558 RED 1.041 PRED 0.071 NEXT 0.071 :INFO : DMIXM and Projections 0.837D-01 0.711D-01 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.428D-03 ANGLE= 143.2 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.185D-02 ANGLE= 151.8 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178878 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379817 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727614 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.605 0.000 0.000 176.605 partial forces :FOR003: 3.ATOM 1.787 0.000 0.000 1.787 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.605 partial forces :FCA003: 3.ATOM 0.000 0.000 1.787 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.605000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.787000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40741E+00 :EFG001: EFG = 0.69537 *10**21 V / m**2 V20 TOT/SRF= 0.60220 -0.03364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34768 0.00000 0.00000 -0.34768 0.00000 0.00000 0.00000 -0.34768 0.00000 0.00000 -0.34768 0.00000 0.00000 0.00000 0.69537 0.00000 0.00000 0.69537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19930E+00 :EFG002: EFG = -2.78798 *10**21 V / m**2 V20 TOT/SRF= -2.41446 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39399 0.00000 0.00000 1.39399 0.00000 0.00000 0.00000 1.39399 0.00000 0.00000 1.39399 0.00000 0.00000 0.00000 -2.78798 0.00000 0.00000 -2.78798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10449E+00 :EFG003: EFG = -1.82501 *10**21 V / m**2 V20 TOT/SRF= -1.58050 -0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91250 0.00000 0.00000 0.91250 0.00000 0.00000 0.00000 0.91250 0.00000 0.00000 0.91250 0.00000 0.00000 0.00000 -1.82501 0.00000 0.00000 -1.82501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54447E+00 :EFG004: EFG = 1.68069 *10**21 V / m**2 V20 TOT/SRF= 1.45552 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84034 0.00000 0.00000 -0.84034 0.00000 0.00000 0.00000 -0.84034 0.00000 0.00000 -0.84034 0.00000 0.00000 0.00000 1.68069 0.00000 0.00000 1.68069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.461 0.000 0.000 782.461 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.845 0.000 0.000 -141.845 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433068E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637415E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637415E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171158E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171158E-01 :DEN : DENSITY INTEGRALS = -11403.543560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45217 0.32817 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21532 -0.45217 -0.76315 v5,v5c,v5x -0.36592 0.32817 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839963 -3.4839963 -3.4792875 -3.4792875 -3.4734749 :EIG00006: -3.4724593 -2.0987593 -2.0986926 -2.0978404 -2.0978119 :EIG00011: -2.0977188 -2.0977188 -2.0976649 -2.0976649 -2.0964664 :EIG00016: -2.0964588 -2.0871256 -2.0825260 -1.3186635 -1.2842744 :EIG00021: -0.7667884 -0.7667884 -0.7625884 -0.7590462 -0.7590462 :EIG00026: -0.7487705 -0.4060563 -0.3169723 0.0157646 0.0184297 :EIG00031: 0.0184297 0.0392895 0.1088122 0.1088122 0.1354871 :EIG00036: 0.1760423 0.2071792 0.2071792 0.2521252 0.2773390 :EIG00041: 0.2773390 0.3556117 0.3925257 0.3946644 0.4220703 :EIG00046: 0.4220703 0.4385277 0.5191999 0.6254554 0.6254554 :EIG00051: 0.6770766 0.6781922 0.7129412 0.7230975 0.8582288 :EIG00056: 0.8864652 0.9142338 0.9266084 0.9313749 0.9534180 :EIG00061: 0.9534180 0.9553988 0.9752751 0.9752751 1.0668870 :EIG00066: 1.0668870 1.0899927 1.1743839 1.2648590 1.2648590 :EIG00071: 1.2707944 1.3248979 1.4000431 1.4472214 1.4521682 :EIG00076: 1.4521682 1.4641094 1.4641094 1.5428536 1.6149910 :EIG00081: 1.6231838 1.7366683 1.7366683 1.7552316 1.8074720 :EIG00086: 1.8136836 1.8136836 1.8223481 1.8752695 1.9959858 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200457 0.240709 2.00000000 :BAN00039: 39 0.215357 0.297329 2.00000000 :BAN00040: 40 0.234237 0.297329 2.00000000 :BAN00041: 41 0.266938 0.324146 2.00000000 :BAN00042: 42 0.297991 0.357287 2.00000000 :BAN00043: 43 0.304812 0.394663 2.00000000 :BAN00044: 44 0.304812 0.399378 2.00000000 :BAN00045: 45 0.357208 0.422249 1.93191213 :BAN00046: 46 0.358424 0.422249 1.90228055 :BAN00047: 47 0.378879 0.521201 0.08611370 :BAN00048: 48 0.378879 0.534033 0.07969362 :BAN00049: 49 0.464178 0.625455 0.00000000 :BAN00050: 50 0.464178 0.625455 0.00000000 :BAN00051: 51 0.662098 0.781329 0.00000000 :BAN00052: 52 0.678192 0.807579 0.00000000 :BAN00053: 53 0.712941 0.835172 0.00000000 Energy to separate low and high energystates: -0.04878 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4346 6.1894 0.0270 2.1229 4.3117 0.0000 1.3020 1.2734 1.1705 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1843 0.3709 0.2147 6.1151 0.3390 0.0208 0.2561 :VZZ001: EFG INSIDE SPHERE 1 = 0.960295 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5466 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5223 9.9589 -2.0976 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5996 0.2168 0.0566 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.712834 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538068 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807150 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496606 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8943 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0557 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617232 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162519178 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378941128 Ry :2S 001: 2S -59.303591600 Ry :2PP001: 2P* -51.005764681 Ry :2P 001: 2P -50.088345281 Ry :3S 001: 3S -5.972380398 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.780 0.000 0.000 -605.780 :1S 002: 1S -860.201202397 Ry :2S 002: 2S -108.334300384 Ry :2PP002: 2P* -96.690758007 Ry :2P 002: 2P -94.003486159 Ry :3S 002: 3S -13.091623794 Ry :3PP002: 3P* -9.180594988 Ry :3P 002: 3P -8.811555505 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.628 0.000 0.000 143.628 :1S 003: 1S -1169.979222407 Ry :2S 003: 2S -157.590030367 Ry :2PP003: 2P* -143.328267663 Ry :2P 003: 2P -138.300260138 Ry :3S 003: 3S -23.588729538 Ry :3PP003: 3P* -18.409951152 Ry :3P 003: 3P -17.639183065 Ry :3DD003: 3D* -8.552356059 Ry :3D 003: 3D -8.417860226 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733251415 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.951013 0.000000 14883.119919 14889.070932 :RTO002: 2 38.927572 0.000000 34991.547152 35030.474724 :RTO003: 3 135.807225 0.000000 59854.014972 59989.822197 :RTO004: 4 23.398860 0.000000 439.210865 462.609725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174356 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379051 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966064 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178878 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379817 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004157 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000611 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000397 :DIS : CHARGE DISTANCE ( 0.0011445 for atom 1 spin 1) 0.0004153 :BIG check (qbig,qrms,qtot) 0.382D-03 0.431D-03 0.415D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0003060 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0005447 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 1.0567 Expected 0.0711 Next 0.0711 All 1.0593 :INFO : Bounds 0.790D-01 0.200D+00 0.141D+01 0.790D-01 :DIRM : MEMORY 8/8 RESCALE 4.535 RED 1.057 PRED 0.071 NEXT 0.071 :INFO : DMIXM and Projections 0.790D-01 0.711D-01 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.424D-03 ANGLE= 146.9 DEGREES :DIRB : |BROYD|= 0.566D-03 |PRATT|= 0.185D-02 ANGLE= 158.4 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898217 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379808 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.681 0.000 0.000 176.681 partial forces :FOR003: 3.ATOM 1.783 0.000 0.000 1.783 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.681 partial forces :FCA003: 3.ATOM 0.000 0.000 1.783 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.681000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.783000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40740E+00 :EFG001: EFG = 0.69310 *10**21 V / m**2 V20 TOT/SRF= 0.60024 -0.03366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34655 0.00000 0.00000 -0.34655 0.00000 0.00000 0.00000 -0.34655 0.00000 0.00000 -0.34655 0.00000 0.00000 0.00000 0.69310 0.00000 0.00000 0.69310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.78895 *10**21 V / m**2 V20 TOT/SRF= -2.41530 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39448 0.00000 0.00000 1.39448 0.00000 0.00000 0.00000 1.39448 0.00000 0.00000 1.39448 0.00000 0.00000 0.00000 -2.78895 0.00000 0.00000 -2.78895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10449E+00 :EFG003: EFG = -1.82470 *10**21 V / m**2 V20 TOT/SRF= -1.58023 -0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91235 0.00000 0.00000 0.91235 0.00000 0.00000 0.00000 0.91235 0.00000 0.00000 0.91235 0.00000 0.00000 0.00000 -1.82470 0.00000 0.00000 -1.82470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54447E+00 :EFG004: EFG = 1.68073 *10**21 V / m**2 V20 TOT/SRF= 1.45556 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 -0.84037 0.00000 0.00000 -0.84037 0.00000 0.00000 0.00000 1.68073 0.00000 0.00000 1.68073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 782.535 0.000 0.000 782.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.632 0.000 0.000 -141.632 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432748E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637390E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637390E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171160E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171160E-01 :DEN : DENSITY INTEGRALS = -11403.544194 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45219 0.32817 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21534 -0.45219 -0.76315 v5,v5c,v5x -0.36592 0.32817 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78472 -0.59168 v5,v5c,v5x 0.19305 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839995 -3.4839995 -3.4792906 -3.4792906 -3.4734689 :EIG00006: -3.4724533 -2.0987541 -2.0986875 -2.0978353 -2.0978067 :EIG00011: -2.0977136 -2.0977136 -2.0976597 -2.0976597 -2.0964612 :EIG00016: -2.0964536 -2.0871236 -2.0825240 -1.3186622 -1.2842731 :EIG00021: -0.7667861 -0.7667861 -0.7625870 -0.7590439 -0.7590439 :EIG00026: -0.7487692 -0.4060562 -0.3169704 0.0157659 0.0184309 :EIG00031: 0.0184309 0.0392912 0.1088135 0.1088135 0.1354877 :EIG00036: 0.1760394 0.2071799 0.2071799 0.2521200 0.2773395 :EIG00041: 0.2773395 0.3556141 0.3925285 0.3946589 0.4220708 :EIG00046: 0.4220708 0.4385232 0.5192011 0.6254584 0.6254584 :EIG00051: 0.6770790 0.6781933 0.7129439 0.7230956 0.8582304 :EIG00056: 0.8864678 0.9142364 0.9266113 0.9313749 0.9534179 :EIG00061: 0.9534179 0.9553998 0.9752763 0.9752763 1.0668887 :EIG00066: 1.0668887 1.0899945 1.1743836 1.2648602 1.2648602 :EIG00071: 1.2707960 1.3249000 1.4000433 1.4472224 1.4521676 :EIG00076: 1.4521676 1.4641111 1.4641111 1.5428521 1.6149919 :EIG00081: 1.6231835 1.7366691 1.7366691 1.7552316 1.8074728 :EIG00086: 1.8136847 1.8136847 1.8223499 1.8752711 1.9959872 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200455 0.240710 2.00000000 :BAN00039: 39 0.215357 0.297327 2.00000000 :BAN00040: 40 0.234237 0.297327 2.00000000 :BAN00041: 41 0.266937 0.324143 2.00000000 :BAN00042: 42 0.297989 0.357289 2.00000000 :BAN00043: 43 0.304814 0.394657 2.00000000 :BAN00044: 44 0.304814 0.399381 2.00000000 :BAN00045: 45 0.357209 0.422249 1.93191529 :BAN00046: 46 0.358426 0.422249 1.90228549 :BAN00047: 47 0.378880 0.521202 0.08611755 :BAN00048: 48 0.378880 0.534033 0.07970100 :BAN00049: 49 0.464176 0.625458 0.00000000 :BAN00050: 50 0.464176 0.625458 0.00000000 :BAN00051: 51 0.662101 0.781330 0.00000000 :BAN00052: 52 0.678193 0.807580 0.00000000 :BAN00053: 53 0.712944 0.835172 0.00000000 Energy to separate low and high energystates: -0.04878 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50326 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4346 6.1894 0.0270 2.1229 4.3117 0.0000 1.3020 1.2735 1.1705 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1843 0.3709 0.2147 6.1151 0.3390 0.0208 0.2561 :VZZ001: EFG INSIDE SPHERE 1 = 0.963134 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611410.0156 0.0104 0.5466 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5223 9.9589 -2.0976 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5996 0.2168 0.0566 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.712759 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538067 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807044 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496606 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8943 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0557 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617206 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.162371617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.378930166 Ry :2S 001: 2S -59.303583095 Ry :2PP001: 2P* -51.005755736 Ry :2P 001: 2P -50.088336377 Ry :3S 001: 3S -5.972380102 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.817 0.000 0.000 -605.817 :1S 002: 1S -860.201197691 Ry :2S 002: 2S -108.334295797 Ry :2PP002: 2P* -96.690753433 Ry :2P 002: 2P -94.003481584 Ry :3S 002: 3S -13.091618491 Ry :3PP002: 3P* -9.180589700 Ry :3P 002: 3P -8.811550210 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.452 0.000 0.000 143.452 :1S 003: 1S -1169.979220479 Ry :2S 003: 2S -157.590028466 Ry :2PP003: 2P* -143.328265757 Ry :2P 003: 2P -138.300258233 Ry :3S 003: 3S -23.588727664 Ry :3PP003: 3P* -18.409949277 Ry :3P 003: 3P -17.639181190 Ry :3DD003: 3D* -8.552354183 Ry :3D 003: 3D -8.417858349 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733247952 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.951060 0.000000 14883.119774 14889.070834 :RTO002: 2 38.927500 0.000000 34991.547164 35030.474664 :RTO003: 3 135.807216 0.000000 59854.014926 59989.822142 :RTO004: 4 23.398854 0.000000 439.210862 462.609716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1855152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0534143 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174240 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379043 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898217 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379808 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000611 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000407 :DIS : CHARGE DISTANCE ( 0.0011757 for atom 1 spin 1) 0.0004278 :BIG check (qbig,qrms,qtot) 0.392D-03 0.444D-03 0.428D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15055 DISTAN 0.0003150 :CHARG: CLM CHARGE TOTAL 5.64583 DISTAN 0.0005605 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 1.0292 Expected 0.0711 Next 0.0598 All 1.0290 :INFO : Bounds 0.768D-01 0.200D+00 0.167D+01 0.768D-01 :DIRM : MEMORY 8/8 RESCALE 4.513 RED 1.029 PRED 0.071 NEXT 0.060 :INFO : DMIXM and Projections 0.768D-01 0.598D-01 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.422D-03 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.432D-02 |PRATT|= 0.185D-02 ANGLE= 18.9 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526299 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379866 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727626 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.718 0.000 0.000 176.718 partial forces :FOR003: 3.ATOM 1.820 0.000 0.000 1.820 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.718 partial forces :FCA003: 3.ATOM 0.000 0.000 1.820 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.718000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.820000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40746E+00 :EFG001: EFG = 0.71268 *10**21 V / m**2 V20 TOT/SRF= 0.61720 -0.03353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.35634 0.00000 0.00000 -0.35634 0.00000 0.00000 0.00000 -0.35634 0.00000 0.00000 -0.35634 0.00000 0.00000 0.00000 0.71268 0.00000 0.00000 0.71268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19929E+00 :EFG002: EFG = -2.78017 *10**21 V / m**2 V20 TOT/SRF= -2.40770 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39009 0.00000 0.00000 1.39009 0.00000 0.00000 0.00000 1.39009 0.00000 0.00000 1.39009 0.00000 0.00000 0.00000 -2.78017 0.00000 0.00000 -2.78017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10447E+00 :EFG003: EFG = -1.82699 *10**21 V / m**2 V20 TOT/SRF= -1.58222 -0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91349 0.00000 0.00000 0.91349 0.00000 0.00000 0.00000 0.91349 0.00000 0.00000 0.91349 0.00000 0.00000 0.00000 -1.82699 0.00000 0.00000 -1.82699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54446E+00 :EFG004: EFG = 1.68037 *10**21 V / m**2 V20 TOT/SRF= 1.45524 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84018 0.00000 0.00000 -0.84018 0.00000 0.00000 0.00000 -0.84018 0.00000 0.00000 -0.84018 0.00000 0.00000 0.00000 1.68037 0.00000 0.00000 1.68037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.653 0.000 0.000 781.653 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.271 0.000 0.000 -143.271 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4034671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435473E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435473E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637595E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637595E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171144E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171144E-01 :DEN : DENSITY INTEGRALS = -11403.538990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45205 0.32817 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21523 -0.45205 -0.76318 v5,v5c,v5x -0.36591 0.32817 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839666 -3.4839666 -3.4792579 -3.4792579 -3.4735172 :EIG00006: -3.4725018 -2.0987862 -2.0987195 -2.0978673 -2.0978388 :EIG00011: -2.0977460 -2.0977460 -2.0976921 -2.0976921 -2.0964939 :EIG00016: -2.0964863 -2.0871469 -2.0825474 -1.3186831 -1.2842940 :EIG00021: -0.7668117 -0.7668117 -0.7626048 -0.7590699 -0.7590699 :EIG00026: -0.7487865 -0.4060481 -0.3169786 0.0157474 0.0184112 :EIG00031: 0.0184112 0.0392682 0.1087932 0.1087932 0.1354875 :EIG00036: 0.1760704 0.2071803 0.2071803 0.2521718 0.2773434 :EIG00041: 0.2773434 0.3555969 0.3925071 0.3947130 0.4220725 :EIG00046: 0.4220725 0.4385683 0.5191929 0.6254382 0.6254382 :EIG00051: 0.6770577 0.6781861 0.7129194 0.7231174 0.8582149 :EIG00056: 0.8864405 0.9142120 0.9265822 0.9313775 0.9534201 :EIG00061: 0.9534201 0.9553881 0.9752643 0.9752643 1.0668729 :EIG00066: 1.0668729 1.0899789 1.1743856 1.2648500 1.2648500 :EIG00071: 1.2707847 1.3248795 1.4000459 1.4472200 1.4521756 :EIG00076: 1.4521756 1.4640957 1.4640957 1.5428708 1.6149844 :EIG00081: 1.6231852 1.7366621 1.7366621 1.7552284 1.8074652 :EIG00086: 1.8136768 1.8136768 1.8223323 1.8752595 1.9959747 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200475 0.240715 2.00000000 :BAN00039: 39 0.215361 0.297348 2.00000000 :BAN00040: 40 0.234247 0.297348 2.00000000 :BAN00041: 41 0.266947 0.324173 2.00000000 :BAN00042: 42 0.298007 0.357272 2.00000000 :BAN00043: 43 0.304800 0.394711 2.00000000 :BAN00044: 44 0.304800 0.399360 2.00000000 :BAN00045: 45 0.357201 0.422251 1.93192293 :BAN00046: 46 0.358418 0.422251 1.90228751 :BAN00047: 47 0.378876 0.521196 0.08612222 :BAN00048: 48 0.378876 0.534033 0.07966735 :BAN00049: 49 0.464194 0.625438 0.00000000 :BAN00050: 50 0.464194 0.625438 0.00000000 :BAN00051: 51 0.662075 0.781319 0.00000000 :BAN00052: 52 0.678186 0.807570 0.00000000 :BAN00053: 53 0.712919 0.835169 0.00000000 Energy to separate low and high energystates: -0.04880 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90428 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50327 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4346 6.1893 0.0270 2.1229 4.3117 0.0000 1.3021 1.2731 1.1704 2.4437 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1843 0.3708 0.2147 6.1150 0.3390 0.0208 0.2561 :VZZ001: EFG INSIDE SPHERE 1 = 0.938273 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611510.0156 0.0104 0.5466 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5225 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5997 0.2168 0.0566 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.713484 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538079 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.807965 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496614 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9177 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0557 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617352 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163400615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379025285 Ry :2S 001: 2S -59.303654333 Ry :2PP001: 2P* -51.005831134 Ry :2P 001: 2P -50.088411387 Ry :3S 001: 3S -5.972377890 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.357 0.000 0.000 -605.357 :1S 002: 1S -860.201225641 Ry :2S 002: 2S -108.334323177 Ry :2PP002: 2P* -96.690780645 Ry :2P 002: 2P -94.003508815 Ry :3S 002: 3S -13.091651956 Ry :3PP002: 3P* -9.180623045 Ry :3P 002: 3P -8.811583612 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.814 0.000 0.000 144.814 :1S 003: 1S -1169.979245468 Ry :2S 003: 2S -157.590052909 Ry :2PP003: 2P* -143.328290296 Ry :2P 003: 2P -138.300282758 Ry :3S 003: 3S -23.588751349 Ry :3PP003: 3P* -18.409972972 Ry :3P 003: 3P -17.639204871 Ry :3DD003: 3D* -8.552377884 Ry :3D 003: 3D -8.417882046 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733285569 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950631 0.000000 14883.121066 14889.071697 :RTO002: 2 38.927923 0.000000 34991.547038 35030.474960 :RTO003: 3 135.807376 0.000000 59854.015389 59989.822765 :RTO004: 4 23.398909 0.000000 439.210883 462.609792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1856170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0532561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379165 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526299 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379866 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003017 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000573 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000404 :DIS : CHARGE DISTANCE ( 0.0009062 for atom 1 spin 1) 0.0003264 :BIG check (qbig,qrms,qtot) 0.302D-03 0.339D-03 0.326D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15014 DISTAN 0.0002428 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0004356 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 0.7741 Expected 0.0598 Next 0.0753 All 0.7769 :INFO : Bounds 0.988D-01 0.200D+00 0.133D+01 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 4.493 RED 0.774 PRED 0.060 NEXT 0.075 :INFO : DMIXM and Projections 0.988D-01 0.753D-01 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.417D-03 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.427D-02 |PRATT|= 0.185D-02 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177821 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379860 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.296 0.000 0.000 176.296 partial forces :FOR003: 3.ATOM 1.543 0.000 0.000 1.543 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.296 partial forces :FCA003: 3.ATOM 0.000 0.000 1.543 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.296000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.543000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40753E+00 :EFG001: EFG = 0.73427 *10**21 V / m**2 V20 TOT/SRF= 0.63590 -0.03338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36714 0.00000 0.00000 -0.36714 0.00000 0.00000 0.00000 -0.36714 0.00000 0.00000 -0.36714 0.00000 0.00000 0.00000 0.73427 0.00000 0.00000 0.73427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19931E+00 :EFG002: EFG = -2.76950 *10**21 V / m**2 V20 TOT/SRF= -2.39845 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.38475 0.00000 0.00000 1.38475 0.00000 0.00000 0.00000 1.38475 0.00000 0.00000 1.38475 0.00000 0.00000 0.00000 -2.76950 0.00000 0.00000 -2.76950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10444E+00 :EFG003: EFG = -1.82933 *10**21 V / m**2 V20 TOT/SRF= -1.58425 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91467 0.00000 0.00000 0.91467 0.00000 0.00000 0.00000 0.91467 0.00000 0.00000 0.91467 0.00000 0.00000 0.00000 -1.82933 0.00000 0.00000 -1.82933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54443E+00 :EFG004: EFG = 1.68031 *10**21 V / m**2 V20 TOT/SRF= 1.45519 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68031 0.00000 0.00000 1.68031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.555 0.000 0.000 780.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.800 0.000 0.000 -143.800 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4035036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438861E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3438861E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637795E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637795E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171122E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171122E-01 :DEN : DENSITY INTEGRALS = -11403.536019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45190 0.32815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21511 -0.45190 -0.76321 v5,v5c,v5x -0.36594 0.32815 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59168 v5,v5c,v5x 0.19305 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839144 -3.4839144 -3.4792059 -3.4792059 -3.4735609 :EIG00006: -3.4725456 -2.0987898 -2.0987232 -2.0978709 -2.0978423 :EIG00011: -2.0977513 -2.0977513 -2.0976974 -2.0976974 -2.0964999 :EIG00016: -2.0964924 -2.0871737 -2.0825741 -1.3187188 -1.2843302 :EIG00021: -0.7668408 -0.7668408 -0.7626261 -0.7590990 -0.7590990 :EIG00026: -0.7488076 -0.4060182 -0.3169657 0.0157182 0.0183767 :EIG00031: 0.0183767 0.0392318 0.1087581 0.1087581 0.1355019 :EIG00036: 0.1761190 0.2071958 0.2071958 0.2522446 0.2773655 :EIG00041: 0.2773655 0.3555884 0.3924936 0.3947882 0.4220885 :EIG00046: 0.4220885 0.4386342 0.5191943 0.6254332 0.6254332 :EIG00051: 0.6770423 0.6781885 0.7129022 0.7231573 0.8582009 :EIG00056: 0.8864108 0.9141905 0.9265533 0.9313885 0.9534311 :EIG00061: 0.9534311 0.9553746 0.9752570 0.9752570 1.0668625 :EIG00066: 1.0668625 1.0899680 1.1743910 1.2648457 1.2648457 :EIG00071: 1.2707855 1.3248629 1.4000636 1.4472334 1.4521935 :EIG00076: 1.4521935 1.4640836 1.4640836 1.5429043 1.6149848 :EIG00081: 1.6231895 1.7366620 1.7366620 1.7552222 1.8074609 :EIG00086: 1.8136778 1.8136778 1.8223170 1.8752563 1.9959667 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200514 0.240738 2.00000000 :BAN00039: 39 0.215380 0.297385 2.00000000 :BAN00040: 40 0.234274 0.297385 2.00000000 :BAN00041: 41 0.266974 0.324220 2.00000000 :BAN00042: 42 0.298040 0.357264 2.00000000 :BAN00043: 43 0.304799 0.394786 2.00000000 :BAN00044: 44 0.304799 0.399347 2.00000000 :BAN00045: 45 0.357204 0.422267 1.93193972 :BAN00046: 46 0.358421 0.422267 1.90229689 :BAN00047: 47 0.378883 0.521203 0.08613159 :BAN00048: 48 0.378883 0.534045 0.07963028 :BAN00049: 49 0.464228 0.625433 0.00000000 :BAN00050: 50 0.464228 0.625433 0.00000000 :BAN00051: 51 0.662054 0.781316 0.00000000 :BAN00052: 52 0.678188 0.807570 0.00000000 :BAN00053: 53 0.712902 0.835173 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50330 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1892 0.0270 2.1229 4.3117 0.0000 1.3023 1.2727 1.1702 2.4440 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4394 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1150 0.3390 0.0208 0.2562 :VZZ001: EFG INSIDE SPHERE 1 = 0.909155 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0156 0.0104 0.5466 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2168 0.0566 0.3253 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.714632 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.808830 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496630 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617259 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163519999 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379090092 Ry :2S 001: 2S -59.303699657 Ry :2PP001: 2P* -51.005879825 Ry :2P 001: 2P -50.088459764 Ry :3S 001: 3S -5.972361184 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.781 0.000 0.000 -604.781 :1S 002: 1S -860.201228694 Ry :2S 002: 2S -108.334324865 Ry :2PP002: 2P* -96.690782324 Ry :2P 002: 2P -94.003510493 Ry :3S 002: 3S -13.091657590 Ry :3PP002: 3P* -9.180628600 Ry :3P 002: 3P -8.811589207 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.269 0.000 0.000 145.269 :1S 003: 1S -1169.979273803 Ry :2S 003: 2S -157.590080987 Ry :2PP003: 2P* -143.328318421 Ry :2P 003: 2P -138.300310875 Ry :3S 003: 3S -23.588778865 Ry :3PP003: 3P* -18.410000494 Ry :3P 003: 3P -17.639232378 Ry :3DD003: 3D* -8.552405412 Ry :3D 003: 3D -8.417909569 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733331102 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950207 0.000000 14883.122329 14889.072536 :RTO002: 2 38.927993 0.000000 34991.547051 35030.475044 :RTO003: 3 135.807593 0.000000 59854.015436 59989.823029 :RTO004: 4 23.398951 0.000000 439.210897 462.609848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379343 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966300 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177821 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379860 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002010 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000435 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000358 :DIS : CHARGE DISTANCE ( 0.0006882 for atom 1 spin 1) 0.0002421 :BIG check (qbig,qrms,qtot) 0.229D-03 0.254D-03 0.242D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15012 DISTAN 0.0001722 :CHARG: CLM CHARGE TOTAL 5.64584 DISTAN 0.0003110 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 0.7115 Expected 0.0753 Next 0.1903 All 0.7137 :INFO : Bounds 0.138D+00 0.200D+00 0.525D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 4.475 RED 0.711 PRED 0.075 NEXT 0.190 :INFO : DMIXM and Projections 0.138D+00 0.190D+00 :DIRP : |BROYD|= 0.422D-02 |PRATT|= 0.412D-03 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.179D-01 |PRATT|= 0.185D-02 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379815 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727556 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.774 0.000 0.000 175.774 partial forces :FOR003: 3.ATOM 1.469 0.000 0.000 1.469 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.774 partial forces :FCA003: 3.ATOM 0.000 0.000 1.469 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.774000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.469000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40785E+00 :EFG001: EFG = 0.82343 *10**21 V / m**2 V20 TOT/SRF= 0.71311 -0.03274 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41172 0.00000 0.00000 -0.41172 0.00000 0.00000 0.00000 -0.41172 0.00000 0.00000 -0.41172 0.00000 0.00000 0.00000 0.82343 0.00000 0.00000 0.82343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.72578 *10**21 V / m**2 V20 TOT/SRF= -2.36060 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36289 0.00000 0.00000 1.36289 0.00000 0.00000 0.00000 1.36289 0.00000 0.00000 1.36289 0.00000 0.00000 0.00000 -2.72578 0.00000 0.00000 -2.72578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83943 *10**21 V / m**2 V20 TOT/SRF= -1.59300 -0.02235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91972 0.00000 0.00000 0.91972 0.00000 0.00000 0.00000 0.91972 0.00000 0.00000 0.91972 0.00000 0.00000 0.00000 -1.83943 0.00000 0.00000 -1.83943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68007 *10**21 V / m**2 V20 TOT/SRF= 1.45498 0.05178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 -0.84003 0.00000 0.00000 -0.84003 0.00000 0.00000 0.00000 1.68007 0.00000 0.00000 1.68007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 776.451 0.000 0.000 776.451 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 145.210 0.000 0.000 -145.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4037475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3453264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3453264E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638535E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638535E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171031E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171031E-01 :DEN : DENSITY INTEGRALS = -11403.522729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45129 0.32803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21462 -0.45129 -0.76333 v5,v5c,v5x -0.36606 0.32803 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78476 -0.59170 v5,v5c,v5x 0.19305 0.78476 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837084 -3.4837084 -3.4790007 -3.4790007 -3.4737472 :EIG00006: -3.4727324 -2.0988013 -2.0987347 -2.0978822 -2.0978537 :EIG00011: -2.0977695 -2.0977695 -2.0977156 -2.0977156 -2.0965216 :EIG00016: -2.0965141 -2.0872868 -2.0826867 -1.3188689 -1.2844824 :EIG00021: -0.7669630 -0.7669630 -0.7627158 -0.7592213 -0.7592213 :EIG00026: -0.7488966 -0.4058930 -0.3169099 0.0155949 0.0182309 :EIG00031: 0.0182309 0.0390790 0.1086102 0.1086102 0.1355629 :EIG00036: 0.1763177 0.2072585 0.2072585 0.2525391 0.2774564 :EIG00041: 0.2774564 0.3555506 0.3924366 0.3950919 0.4221521 :EIG00046: 0.4221521 0.4388979 0.5192010 0.6254119 0.6254119 :EIG00051: 0.6769786 0.6781989 0.7128334 0.7233189 0.8581417 :EIG00056: 0.8862861 0.9141033 0.9264334 0.9314338 0.9534768 :EIG00061: 0.9534768 0.9553167 0.9752262 0.9752262 1.0668199 :EIG00066: 1.0668199 1.0899239 1.1744108 1.2648277 1.2648277 :EIG00071: 1.2707913 1.3247955 1.4001354 1.4472903 1.4522667 :EIG00076: 1.4522667 1.4640330 1.4640330 1.5430422 1.6149870 :EIG00081: 1.6232056 1.7366619 1.7366619 1.7551923 1.8074426 :EIG00086: 1.8136820 1.8136820 1.8222533 1.8752454 1.9959341 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200673 0.240837 2.00000000 :BAN00039: 39 0.215460 0.297540 2.00000000 :BAN00040: 40 0.234383 0.297540 2.00000000 :BAN00041: 41 0.267088 0.324410 2.00000000 :BAN00042: 42 0.298172 0.357229 2.00000000 :BAN00043: 43 0.304792 0.395090 2.00000000 :BAN00044: 44 0.304792 0.399291 2.00000000 :BAN00045: 45 0.357211 0.422331 1.93201690 :BAN00046: 46 0.358434 0.422331 1.90233907 :BAN00047: 47 0.378908 0.521230 0.08617854 :BAN00048: 48 0.378908 0.534096 0.07946549 :BAN00049: 49 0.464363 0.625412 0.00000000 :BAN00050: 50 0.464363 0.625412 0.00000000 :BAN00051: 51 0.661970 0.781304 0.00000000 :BAN00052: 52 0.678199 0.807570 0.00000000 :BAN00053: 53 0.712833 0.835189 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90440 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50342 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1889 0.0269 2.1229 4.3116 0.0000 1.3030 1.2711 1.1695 2.4452 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2148 6.1146 0.3391 0.0207 0.2562 :VZZ001: EFG INSIDE SPHERE 1 = 0.789652 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611810.0155 0.0104 0.5467 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0117 -0.5232 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1973 1.6001 0.2169 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.718943 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.812244 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616833 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164168705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379412169 Ry :2S 001: 2S -59.303923514 Ry :2PP001: 2P* -51.006120114 Ry :2P 001: 2P -50.088698525 Ry :3S 001: 3S -5.972301136 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 602.667 0.000 0.000 -602.667 :1S 002: 1S -860.201241392 Ry :2S 002: 2S -108.334330543 Ry :2PP002: 2P* -96.690788211 Ry :2P 002: 2P -94.003516343 Ry :3S 002: 3S -13.091677404 Ry :3PP002: 3P* -9.180648118 Ry :3P 002: 3P -8.811608869 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 146.486 0.000 0.000 146.486 :1S 003: 1S -1169.979392208 Ry :2S 003: 2S -157.590198444 Ry :2PP003: 2P* -143.328436051 Ry :2P 003: 2P -138.300428477 Ry :3S 003: 3S -23.588894351 Ry :3PP003: 3P* -18.410115998 Ry :3P 003: 3P -17.639347831 Ry :3DD003: 3D* -8.552520936 Ry :3D 003: 3D -8.418025076 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733515799 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948441 0.000000 14883.128093 14889.076533 :RTO002: 2 38.928247 0.000000 34991.547334 35030.475581 :RTO003: 3 135.808477 0.000000 59854.015583 59989.824060 :RTO004: 4 23.399123 0.000000 439.210943 462.610066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1861772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177934 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380069 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379815 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002067 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000209 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000460 :DIS : CHARGE DISTANCE ( 0.0005064 for atom 1 spin 1) 0.0001950 :BIG check (qbig,qrms,qtot) 0.169D-03 0.194D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14995 DISTAN 0.0001433 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002385 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.8001 Expected 0.1903 Next 0.2231 All 0.7702 :INFO : Bounds 0.180D+00 0.200D+00 0.448D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 4.436 RED 0.800 PRED 0.190 NEXT 0.223 :INFO : DMIXM and Projections 0.180D+00 0.223D+00 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.442D-03 ANGLE= 45.8 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.185D-02 ANGLE= 26.8 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379779 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727439 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.784 0.000 0.000 173.784 partial forces :FOR003: 3.ATOM 1.276 0.000 0.000 1.276 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.784 partial forces :FCA003: 3.ATOM 0.000 0.000 1.276 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.784000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.276000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40784E+00 :EFG001: EFG = 0.81853 *10**21 V / m**2 V20 TOT/SRF= 0.70887 -0.03278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40927 0.00000 0.00000 -0.40927 0.00000 0.00000 0.00000 -0.40927 0.00000 0.00000 -0.40927 0.00000 0.00000 0.00000 0.81853 0.00000 0.00000 0.81853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.72835 *10**21 V / m**2 V20 TOT/SRF= -2.36282 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.36418 0.00000 0.00000 1.36418 0.00000 0.00000 0.00000 1.36418 0.00000 0.00000 1.36418 0.00000 0.00000 0.00000 -2.72835 0.00000 0.00000 -2.72835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10433E+00 :EFG003: EFG = -1.83945 *10**21 V / m**2 V20 TOT/SRF= -1.59301 -0.02234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91973 0.00000 0.00000 0.91973 0.00000 0.00000 0.00000 0.91973 0.00000 0.00000 0.91973 0.00000 0.00000 0.00000 -1.83945 0.00000 0.00000 -1.83945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68019 *10**21 V / m**2 V20 TOT/SRF= 1.45509 0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68019 0.00000 0.00000 1.68019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 777.045 0.000 0.000 777.045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 144.199 0.000 0.000 -144.199 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038938E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4038938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3452997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3452997E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638397E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638397E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171028E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171028E-01 :DEN : DENSITY INTEGRALS = -11403.524179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45131 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21463 -0.45131 -0.76332 v5,v5c,v5x -0.36607 0.32802 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78476 -0.59171 v5,v5c,v5x 0.19305 0.78476 -0.59171 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837003 -3.4837003 -3.4789930 -3.4789930 -3.4737155 :EIG00006: -3.4727008 -2.0987959 -2.0987293 -2.0978769 -2.0978483 :EIG00011: -2.0977641 -2.0977641 -2.0977102 -2.0977102 -2.0965162 :EIG00016: -2.0965087 -2.0872830 -2.0826828 -1.3188670 -1.2844806 :EIG00021: -0.7669587 -0.7669587 -0.7627131 -0.7592169 -0.7592169 :EIG00026: -0.7488941 -0.4058929 -0.3169064 0.0155969 0.0182322 :EIG00031: 0.0182322 0.0390815 0.1086120 0.1086120 0.1355693 :EIG00036: 0.1763176 0.2072691 0.2072691 0.2525401 0.2774628 :EIG00041: 0.2774628 0.3555712 0.3924550 0.3950940 0.4221645 :EIG00046: 0.4221645 0.4389024 0.5192062 0.6254247 0.6254247 :EIG00051: 0.6769876 0.6782017 0.7128419 0.7233200 0.8581449 :EIG00056: 0.8862910 0.9141103 0.9264395 0.9314381 0.9534780 :EIG00061: 0.9534780 0.9553186 0.9752293 0.9752293 1.0668248 :EIG00066: 1.0668248 1.0899305 1.1744105 1.2648309 1.2648309 :EIG00071: 1.2707979 1.3248017 1.4001383 1.4472928 1.4522683 :EIG00076: 1.4522683 1.4640371 1.4640371 1.5430405 1.6149921 :EIG00081: 1.6232050 1.7366651 1.7366651 1.7551921 1.8074436 :EIG00086: 1.8136851 1.8136851 1.8222587 1.8752525 1.9959385 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200674 0.240841 2.00000000 :BAN00039: 39 0.215469 0.297541 2.00000000 :BAN00040: 40 0.234389 0.297541 2.00000000 :BAN00041: 41 0.267094 0.324417 2.00000000 :BAN00042: 42 0.298182 0.357249 2.00000000 :BAN00043: 43 0.304805 0.395092 2.00000000 :BAN00044: 44 0.304805 0.399309 2.00000000 :BAN00045: 45 0.357229 0.422344 1.93200460 :BAN00046: 46 0.358450 0.422344 1.90233267 :BAN00047: 47 0.378926 0.521240 0.08617892 :BAN00048: 48 0.378926 0.534101 0.07948382 :BAN00049: 49 0.464373 0.625425 0.00000000 :BAN00050: 50 0.464373 0.625425 0.00000000 :BAN00051: 51 0.661977 0.781309 0.00000000 :BAN00052: 52 0.678202 0.807574 0.00000000 :BAN00053: 53 0.712842 0.835193 0.00000000 Energy to separate low and high energystates: -0.04896 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90441 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50343 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1888 0.0269 2.1229 4.3116 0.0000 1.3029 1.2712 1.1696 2.4451 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4393 0.0742 -0.3627 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3708 0.2148 6.1146 0.3391 0.0207 0.2562 :VZZ001: EFG INSIDE SPHERE 1 = 0.797058 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611810.0155 0.0104 0.5467 1.0651 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1001 -0.3333 0.0118 -0.5231 9.9589 -2.0977 0.0003 -2.0056 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0785 0.1973 1.6001 0.2169 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.719140 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8488 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1674 0.0109 0.1192 :VZZ003: EFG INSIDE SPHERE 3 = -1.811977 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0851 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0555 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616718 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163572426 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379402918 Ry :2S 001: 2S -59.303902729 Ry :2PP001: 2P* -51.006100548 Ry :2P 001: 2P -50.088678855 Ry :3S 001: 3S -5.972283233 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.012 0.000 0.000 -603.012 :1S 002: 1S -860.201242156 Ry :2S 002: 2S -108.334329503 Ry :2PP002: 2P* -96.690787535 Ry :2P 002: 2P -94.003515618 Ry :3S 002: 3S -13.091671897 Ry :3PP002: 3P* -9.180642644 Ry :3P 002: 3P -8.811603340 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.627 0.000 0.000 145.627 :1S 003: 1S -1169.979385935 Ry :2S 003: 2S -157.590192674 Ry :2PP003: 2P* -143.328430192 Ry :2P 003: 2P -138.300422633 Ry :3S 003: 3S -23.588889468 Ry :3PP003: 3P* -18.410111106 Ry :3P 003: 3P -17.639342961 Ry :3DD003: 3D* -8.552516040 Ry :3D 003: 3D -8.418020188 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733505928 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948486 0.000000 14883.128105 14889.076590 :RTO002: 2 38.928218 0.000000 34991.547650 35030.475868 :RTO003: 3 135.808474 0.000000 59854.015319 59989.823793 :RTO004: 4 23.399099 0.000000 439.210932 462.610031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1862692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0524588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380109 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379779 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002155 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0004792 for atom 1 spin 1) 0.0001876 :BIG check (qbig,qrms,qtot) 0.160D-03 0.186D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15006 DISTAN 0.0001266 :CHARG: CLM CHARGE TOTAL 5.64587 DISTAN 0.0002163 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 0.8954 Expected 0.2231 Next 0.0592 All 0.9055 :INFO : Bounds 0.200D+00 0.200D+00 0.169D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.362 RED 0.895 PRED 0.223 NEXT 0.059 :INFO : DMIXM and Projections 0.200D+00 0.592D-01 :DIRP : |BROYD|= 0.169D-02 |PRATT|= 0.427D-03 ANGLE= 23.4 DEGREES :DIRB : |BROYD|= 0.718D-02 |PRATT|= 0.186D-02 ANGLE= 17.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176764 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379792 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727434 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.033 0.000 0.000 174.033 partial forces :FOR003: 3.ATOM 1.428 0.000 0.000 1.428 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.033 partial forces :FCA003: 3.ATOM 0.000 0.000 1.428 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.033000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.428000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.78457 *10**21 V / m**2 V20 TOT/SRF= 0.67946 -0.03305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39228 0.00000 0.00000 -0.39228 0.00000 0.00000 0.00000 -0.39228 0.00000 0.00000 -0.39228 0.00000 0.00000 0.00000 0.78457 0.00000 0.00000 0.78457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.74659 *10**21 V / m**2 V20 TOT/SRF= -2.37861 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37329 0.00000 0.00000 1.37329 0.00000 0.00000 0.00000 1.37329 0.00000 0.00000 1.37329 0.00000 0.00000 0.00000 -2.74659 0.00000 0.00000 -2.74659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83608 *10**21 V / m**2 V20 TOT/SRF= -1.59009 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91804 0.00000 0.00000 0.91804 0.00000 0.00000 0.00000 0.91804 0.00000 0.00000 0.91804 0.00000 0.00000 0.00000 -1.83608 0.00000 0.00000 -1.83608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68049 *10**21 V / m**2 V20 TOT/SRF= 1.45534 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68049 0.00000 0.00000 1.68049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.925 0.000 0.000 778.925 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.505 0.000 0.000 -142.505 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039032E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039032E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447311E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447311E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638132E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171062E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171062E-01 :DEN : DENSITY INTEGRALS = -11403.530640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45158 -0.76327 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837883 -3.4837883 -3.4790801 -3.4790801 -3.4736484 :EIG00006: -3.4726333 -2.0987759 -2.0987093 -2.0978569 -2.0978284 :EIG00011: -2.0977417 -2.0977417 -2.0976878 -2.0976878 -2.0964925 :EIG00016: -2.0964850 -2.0872347 -2.0826345 -1.3188091 -1.2844220 :EIG00021: -0.7669067 -0.7669067 -0.7626750 -0.7591646 -0.7591646 :EIG00026: -0.7488565 -0.4059383 -0.3169207 0.0156448 0.0182880 :EIG00031: 0.0182880 0.0391413 0.1086687 0.1086687 0.1355469 :EIG00036: 0.1762364 0.2072420 0.2072420 0.2524153 0.2774270 :EIG00041: 0.2774270 0.3555809 0.3924756 0.3949659 0.4221353 :EIG00046: 0.4221353 0.4387901 0.5192072 0.6254367 0.6254367 :EIG00051: 0.6770159 0.6782008 0.7128754 0.7232552 0.8581708 :EIG00056: 0.8863443 0.9141503 0.9264925 0.9314187 0.9534616 :EIG00061: 0.9534616 0.9553410 0.9752448 0.9752448 1.0668459 :EIG00066: 1.0668459 1.0899501 1.1744018 1.2648409 1.2648409 :EIG00071: 1.2708010 1.3248329 1.4001116 1.4472742 1.4522378 :EIG00076: 1.4522378 1.4640596 1.4640596 1.5429847 1.6149935 :EIG00081: 1.6231970 1.7366670 1.7366670 1.7552015 1.8074518 :EIG00086: 1.8136864 1.8136864 1.8222863 1.8752595 1.9959532 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200611 0.240805 2.00000000 :BAN00039: 39 0.215436 0.297478 2.00000000 :BAN00040: 40 0.234345 0.297478 2.00000000 :BAN00041: 41 0.267049 0.324335 2.00000000 :BAN00042: 42 0.298123 0.357258 2.00000000 :BAN00043: 43 0.304809 0.394964 2.00000000 :BAN00044: 44 0.304809 0.399330 2.00000000 :BAN00045: 45 0.357220 0.422314 1.93198323 :BAN00046: 46 0.358441 0.422314 1.90232229 :BAN00047: 47 0.378909 0.521231 0.08615431 :BAN00048: 48 0.378909 0.534083 0.07954017 :BAN00049: 49 0.464314 0.625437 0.00000000 :BAN00050: 50 0.464314 0.625437 0.00000000 :BAN00051: 51 0.662017 0.781316 0.00000000 :BAN00052: 52 0.678201 0.807578 0.00000000 :BAN00053: 53 0.712875 0.835188 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50338 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1890 0.0269 2.1229 4.3116 0.0000 1.3027 1.2719 1.1698 2.4446 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3708 0.2147 6.1148 0.3391 0.0207 0.2562 :VZZ001: EFG INSIDE SPHERE 1 = 0.844091 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0155 0.0104 0.5467 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1972 1.5999 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.716988 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1147 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810432 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616790 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163099660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6789271322 = 26.2447983367 sum_i Sigma_oo(i)*n(i)/2= 82.3638410098 *n/2= 82.3816746321 :EORB -0.691291192556 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379254242 Ry :2S 001: 2S -59.303804359 Ry :2PP001: 2P* -51.005993962 Ry :2P 001: 2P -50.088573029 Ry :3S 001: 3S -5.972313832 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.989 0.000 0.000 -603.989 :1S 002: 1S -860.201228485 Ry :2S 002: 2S -108.334317047 Ry :2PP002: 2P* -96.690775373 Ry :2P 002: 2P -94.003503422 Ry :3S 002: 3S -13.091648433 Ry :3PP002: 3P* -9.180619345 Ry :3P 002: 3P -8.811579921 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.189 0.000 0.000 144.189 :1S 003: 1S -1169.979333681 Ry :2S 003: 2S -157.590141148 Ry :2PP003: 2P* -143.328378544 Ry :2P 003: 2P -138.300371004 Ry :3S 003: 3S -23.588839192 Ry :3PP003: 3P* -18.410060821 Ry :3P 003: 3P -17.639292709 Ry :3DD003: 3D* -8.552465759 Ry :3D 003: 3D -8.417969918 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733425763 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949286 0.000000 14883.125563 14889.074849 :RTO002: 2 38.927879 0.000000 34991.547620 35030.475498 :RTO003: 3 135.808065 0.000000 59854.015136 59989.823202 :RTO004: 4 23.399012 0.000000 439.210900 462.609912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379776 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176764 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379792 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966710 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0002603 for atom 1 spin 1) 0.0000693 :BIG check (qbig,qrms,qtot) 0.868D-04 0.921D-04 0.693D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15024 DISTAN 0.0000184 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0000592 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.2194 Expected 0.0592 Next 0.1785 All 0.2684 :INFO : Bounds 0.400D+00 0.200D+00 0.560D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.477 RED 0.219 PRED 0.059 NEXT 0.179 :INFO : DMIXM and Projections 0.200D+00 0.179D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.638D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.304D-03 |PRATT|= 0.501D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176760 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379783 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.727494 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.936 0.000 0.000 174.936 partial forces :FOR003: 3.ATOM 1.684 0.000 0.000 1.684 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.936 partial forces :FCA003: 3.ATOM 0.000 0.000 1.684 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.936000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.684000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.78514 *10**21 V / m**2 V20 TOT/SRF= 0.67995 -0.03305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39257 0.00000 0.00000 -0.39257 0.00000 0.00000 0.00000 -0.39257 0.00000 0.00000 -0.39257 0.00000 0.00000 0.00000 0.78514 0.00000 0.00000 0.78514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.74675 *10**21 V / m**2 V20 TOT/SRF= -2.37875 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37337 0.00000 0.00000 1.37337 0.00000 0.00000 0.00000 1.37337 0.00000 0.00000 1.37337 0.00000 0.00000 0.00000 -2.74675 0.00000 0.00000 -2.74675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83643 *10**21 V / m**2 V20 TOT/SRF= -1.59040 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91822 0.00000 0.00000 0.91822 0.00000 0.00000 0.00000 0.91822 0.00000 0.00000 0.91822 0.00000 0.00000 0.00000 -1.83643 0.00000 0.00000 -1.83643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68052 *10**21 V / m**2 V20 TOT/SRF= 1.45537 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 1.68052 0.00000 0.00000 1.68052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.103 0.000 0.000 779.103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.180 0.000 0.000 -142.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447541E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638075E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638075E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :DEN : DENSITY INTEGRALS = -11403.530534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45158 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837896 -3.4837896 -3.4790814 -3.4790814 -3.4736499 :EIG00006: -3.4726348 -2.0987738 -2.0987072 -2.0978549 -2.0978264 :EIG00011: -2.0977397 -2.0977397 -2.0976858 -2.0976858 -2.0964906 :EIG00016: -2.0964831 -2.0872340 -2.0826338 -1.3188094 -1.2844224 :EIG00021: -0.7669061 -0.7669061 -0.7626743 -0.7591639 -0.7591639 :EIG00026: -0.7488559 -0.4059373 -0.3169193 0.0156446 0.0182875 :EIG00031: 0.0182875 0.0391411 0.1086683 0.1086683 0.1355480 :EIG00036: 0.1762367 0.2072421 0.2072421 0.2524148 0.2774274 :EIG00041: 0.2774274 0.3555806 0.3924758 0.3949651 0.4221352 :EIG00046: 0.4221352 0.4387890 0.5192083 0.6254374 0.6254374 :EIG00051: 0.6770167 0.6782017 0.7128771 0.7232550 0.8581711 :EIG00056: 0.8863449 0.9141519 0.9264935 0.9314192 0.9534624 :EIG00061: 0.9534624 0.9553412 0.9752456 0.9752456 1.0668470 :EIG00066: 1.0668470 1.0899510 1.1744018 1.2648418 1.2648418 :EIG00071: 1.2708028 1.3248348 1.4001119 1.4472752 1.4522381 :EIG00076: 1.4522381 1.4640603 1.4640603 1.5429846 1.6149947 :EIG00081: 1.6231970 1.7366678 1.7366678 1.7552008 1.8074519 :EIG00086: 1.8136872 1.8136872 1.8222870 1.8752607 1.9959545 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200612 0.240806 2.00000000 :BAN00039: 39 0.215436 0.297478 2.00000000 :BAN00040: 40 0.234346 0.297478 2.00000000 :BAN00041: 41 0.267049 0.324334 2.00000000 :BAN00042: 42 0.298122 0.357258 2.00000000 :BAN00043: 43 0.304809 0.394963 2.00000000 :BAN00044: 44 0.304809 0.399330 2.00000000 :BAN00045: 45 0.357220 0.422314 1.93198496 :BAN00046: 46 0.358441 0.422314 1.90232335 :BAN00047: 47 0.378908 0.521231 0.08615324 :BAN00048: 48 0.378908 0.534084 0.07953845 :BAN00049: 49 0.464313 0.625437 0.00000000 :BAN00050: 50 0.464313 0.625437 0.00000000 :BAN00051: 51 0.662018 0.781317 0.00000000 :BAN00052: 52 0.678202 0.807578 0.00000000 :BAN00053: 53 0.712877 0.835188 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1879 0.0270 2.1230 4.3116 0.0000 1.3038 1.2666 1.1717 2.4458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1136 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.691413 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6006 0.2169 0.0565 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.774948 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538182 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806722 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615627 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160592624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379272927 Ry :2S 001: 2S -59.303815320 Ry :2PP001: 2P* -51.006005946 Ry :2P 001: 2P -50.088584921 Ry :3S 001: 3S -5.972315304 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.095 0.000 0.000 -604.095 :1S 002: 1S -860.201228798 Ry :2S 002: 2S -108.334316522 Ry :2PP002: 2P* -96.690774998 Ry :2P 002: 2P -94.003503028 Ry :3S 002: 3S -13.091646406 Ry :3PP002: 3P* -9.180617335 Ry :3P 002: 3P -8.811577896 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.910 0.000 0.000 143.910 :1S 003: 1S -1169.979332035 Ry :2S 003: 2S -157.590139663 Ry :2PP003: 2P* -143.328377033 Ry :2P 003: 2P -138.300369497 Ry :3S 003: 3S -23.588837963 Ry :3PP003: 3P* -18.410059590 Ry :3P 003: 3P -17.639291486 Ry :3DD003: 3D* -8.552464532 Ry :3D 003: 3D -8.417968694 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733424039 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948931 0.000000 14883.125784 14889.074716 :RTO002: 2 38.930104 0.000000 34991.547753 35030.477857 :RTO003: 3 135.808879 0.000000 59854.015050 59989.823929 :RTO004: 4 23.399063 0.000000 439.210897 462.609960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1866866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380194 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176760 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379783 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007611 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000330 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000322 :DIS : CHARGE DISTANCE ( 0.0007611 for atom 1 spin 1) 0.0003500 :BIG check (qbig,qrms,qtot) 0.254D-03 0.337D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15026 DISTAN 0.0002377 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003862 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 10.2155 Expected 0.1785 Next 0.0272 All 6.6702 :INFO : Bounds 0.100D+00 0.200D+00 0.368D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.457 RED 10.216 PRED 0.179 NEXT 0.027 :INFO : DMIXM and Projections 0.100D+00 0.272D-01 :DIRP : |BROYD|= 0.838D-04 |PRATT|= 0.410D-03 ANGLE= 138.0 DEGREES :DIRB : |BROYD|= 0.275D-03 |PRATT|= 0.167D-02 ANGLE= 145.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176645 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379772 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.008 0.000 0.000 175.008 partial forces :FOR003: 3.ATOM 1.730 0.000 0.000 1.730 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.008 partial forces :FCA003: 3.ATOM 0.000 0.000 1.730 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.008000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.730000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40772E+00 :EFG001: EFG = 0.78578 *10**21 V / m**2 V20 TOT/SRF= 0.68050 -0.03303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39289 0.00000 0.00000 -0.39289 0.00000 0.00000 0.00000 -0.39289 0.00000 0.00000 -0.39289 0.00000 0.00000 0.00000 0.78578 0.00000 0.00000 0.78578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.74566 *10**21 V / m**2 V20 TOT/SRF= -2.37781 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37283 0.00000 0.00000 1.37283 0.00000 0.00000 0.00000 1.37283 0.00000 0.00000 1.37283 0.00000 0.00000 0.00000 -2.74566 0.00000 0.00000 -2.74566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83635 *10**21 V / m**2 V20 TOT/SRF= -1.59033 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91818 0.00000 0.00000 0.91818 0.00000 0.00000 0.00000 0.91818 0.00000 0.00000 0.91818 0.00000 0.00000 0.00000 -1.83635 0.00000 0.00000 -1.83635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68050 *10**21 V / m**2 V20 TOT/SRF= 1.45536 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 1.68050 0.00000 0.00000 1.68050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 778.991 0.000 0.000 778.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.342 0.000 0.000 -142.342 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447826E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447826E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638066E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638066E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171056E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171056E-01 :DEN : DENSITY INTEGRALS = -11403.530483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45156 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21483 -0.45156 -0.76327 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837774 -3.4837774 -3.4790692 -3.4790692 -3.4736433 :EIG00006: -3.4726282 -2.0987760 -2.0987093 -2.0978570 -2.0978285 :EIG00011: -2.0977420 -2.0977420 -2.0976882 -2.0976882 -2.0964931 :EIG00016: -2.0964855 -2.0872373 -2.0826371 -1.3188132 -1.2844262 :EIG00021: -0.7669095 -0.7669095 -0.7626770 -0.7591674 -0.7591674 :EIG00026: -0.7488586 -0.4059339 -0.3169181 0.0156416 0.0182838 :EIG00031: 0.0182838 0.0391371 0.1086646 0.1086646 0.1355515 :EIG00036: 0.1762440 0.2072484 0.2072484 0.2524272 0.2774327 :EIG00041: 0.2774327 0.3555873 0.3924802 0.3949783 0.4221425 :EIG00046: 0.4221425 0.4388018 0.5192092 0.6254401 0.6254401 :EIG00051: 0.6770167 0.6782022 0.7128756 0.7232615 0.8581698 :EIG00056: 0.8863416 0.9141495 0.9264902 0.9314225 0.9534639 :EIG00061: 0.9534639 0.9553403 0.9752448 0.9752448 1.0668460 :EIG00066: 1.0668460 1.0899510 1.1744030 1.2648415 1.2648415 :EIG00071: 1.2708033 1.3248331 1.4001152 1.4472771 1.4522417 :EIG00076: 1.4522417 1.4640595 1.4640595 1.5429894 1.6149957 :EIG00081: 1.6231982 1.7366684 1.7366684 1.7552009 1.8074518 :EIG00086: 1.8136878 1.8136878 1.8222861 1.8752618 1.9959543 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200617 0.240810 2.00000000 :BAN00039: 39 0.215442 0.297485 2.00000000 :BAN00040: 40 0.234352 0.297485 2.00000000 :BAN00041: 41 0.267055 0.324345 2.00000000 :BAN00042: 42 0.298132 0.357265 2.00000000 :BAN00043: 43 0.304813 0.394976 2.00000000 :BAN00044: 44 0.304813 0.399334 2.00000000 :BAN00045: 45 0.357228 0.422321 1.93197879 :BAN00046: 46 0.358448 0.422321 1.90231818 :BAN00047: 47 0.378917 0.521235 0.08615480 :BAN00048: 48 0.378917 0.534087 0.07953992 :BAN00049: 49 0.464323 0.625440 0.00000000 :BAN00050: 50 0.464323 0.625440 0.00000000 :BAN00051: 51 0.662016 0.781318 0.00000000 :BAN00052: 52 0.678202 0.807579 0.00000000 :BAN00053: 53 0.712876 0.835190 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90438 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1878 0.0270 2.1230 4.3116 0.0000 1.3038 1.2666 1.1716 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1136 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.689874 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6006 0.2169 0.0565 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.775330 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806806 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496715 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615602 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160447242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379273282 Ry :2S 001: 2S -59.303810996 Ry :2PP001: 2P* -51.006002293 Ry :2P 001: 2P -50.088581207 Ry :3S 001: 3S -5.972305113 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.040 0.000 0.000 -604.040 :1S 002: 1S -860.201229611 Ry :2S 002: 2S -108.334317456 Ry :2PP002: 2P* -96.690775860 Ry :2P 002: 2P -94.003503899 Ry :3S 002: 3S -13.091648826 Ry :3PP002: 3P* -9.180619739 Ry :3P 002: 3P -8.811580317 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.050 0.000 0.000 144.050 :1S 003: 1S -1169.979335750 Ry :2S 003: 2S -157.590143340 Ry :2PP003: 2P* -143.328380713 Ry :2P 003: 2P -138.300373177 Ry :3S 003: 3S -23.588841598 Ry :3PP003: 3P* -18.410063224 Ry :3P 003: 3P -17.639295117 Ry :3DD003: 3D* -8.552468160 Ry :3D 003: 3D -8.417972321 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733429626 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948869 0.000000 14883.125902 14889.074771 :RTO002: 2 38.930162 0.000000 34991.547780 35030.477942 :RTO003: 3 135.808929 0.000000 59854.015010 59989.823939 :RTO004: 4 23.399070 0.000000 439.210901 462.609971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380243 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176645 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379772 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000376 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000347 :DIS : CHARGE DISTANCE ( 0.0008064 for atom 1 spin 1) 0.0003711 :BIG check (qbig,qrms,qtot) 0.269D-03 0.357D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15028 DISTAN 0.0002447 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003970 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 1.0288 Expected 0.0272 Next 0.0187 All 1.0282 :INFO : Bounds 0.973D-01 0.200D+00 0.536D+01 0.973D-01 :DIRM : MEMORY 8/8 RESCALE 4.434 RED 1.029 PRED 0.027 NEXT 0.019 :INFO : DMIXM and Projections 0.973D-01 0.187D-01 :DIRP : |BROYD|= 0.902D-04 |PRATT|= 0.408D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.317D-03 |PRATT|= 0.167D-02 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176740 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379781 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725390 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.951 0.000 0.000 174.951 partial forces :FOR003: 3.ATOM 1.708 0.000 0.000 1.708 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.951 partial forces :FCA003: 3.ATOM 0.000 0.000 1.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40771E+00 :EFG001: EFG = 0.78466 *10**21 V / m**2 V20 TOT/SRF= 0.67954 -0.03305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39233 0.00000 0.00000 -0.39233 0.00000 0.00000 0.00000 -0.39233 0.00000 0.00000 -0.39233 0.00000 0.00000 0.00000 0.78466 0.00000 0.00000 0.78466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.74702 *10**21 V / m**2 V20 TOT/SRF= -2.37899 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37351 0.00000 0.00000 1.37351 0.00000 0.00000 0.00000 1.37351 0.00000 0.00000 1.37351 0.00000 0.00000 0.00000 -2.74702 0.00000 0.00000 -2.74702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83643 *10**21 V / m**2 V20 TOT/SRF= -1.59039 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91821 0.00000 0.00000 0.91821 0.00000 0.00000 0.00000 0.91821 0.00000 0.00000 0.91821 0.00000 0.00000 0.00000 -1.83643 0.00000 0.00000 -1.83643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68051 *10**21 V / m**2 V20 TOT/SRF= 1.45536 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 1.68051 0.00000 0.00000 1.68051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.103 0.000 0.000 779.103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.207 0.000 0.000 -142.207 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4039971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447487E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447487E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638072E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638072E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :DEN : DENSITY INTEGRALS = -11403.530719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45158 -0.76326 v5,v5c,v5x -0.36604 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837832 -3.4837832 -3.4790750 -3.4790750 -3.4736412 :EIG00006: -3.4726261 -2.0987753 -2.0987086 -2.0978563 -2.0978278 :EIG00011: -2.0977411 -2.0977411 -2.0976872 -2.0976872 -2.0964919 :EIG00016: -2.0964844 -2.0872350 -2.0826348 -1.3188101 -1.2844231 :EIG00021: -0.7669071 -0.7669071 -0.7626752 -0.7591649 -0.7591649 :EIG00026: -0.7488568 -0.4059372 -0.3169196 0.0156440 0.0182868 :EIG00031: 0.0182868 0.0391403 0.1086676 0.1086676 0.1355495 :EIG00036: 0.1762388 0.2072457 0.2072457 0.2524194 0.2774296 :EIG00041: 0.2774296 0.3555867 0.3924804 0.3949704 0.4221397 :EIG00046: 0.4221397 0.4387946 0.5192087 0.6254398 0.6254398 :EIG00051: 0.6770175 0.6782014 0.7128768 0.7232570 0.8581707 :EIG00056: 0.8863441 0.9141514 0.9264926 0.9314205 0.9534624 :EIG00061: 0.9534624 0.9553410 0.9752451 0.9752451 1.0668467 :EIG00066: 1.0668467 1.0899514 1.1744019 1.2648415 1.2648415 :EIG00071: 1.2708030 1.3248342 1.4001128 1.4472751 1.4522389 :EIG00076: 1.4522389 1.4640601 1.4640601 1.5429854 1.6149950 :EIG00081: 1.6231969 1.7366677 1.7366677 1.7552010 1.8074515 :EIG00086: 1.8136871 1.8136871 1.8222870 1.8752614 1.9959543 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200613 0.240807 2.00000000 :BAN00039: 39 0.215439 0.297480 2.00000000 :BAN00040: 40 0.234348 0.297480 2.00000000 :BAN00041: 41 0.267051 0.324339 2.00000000 :BAN00042: 42 0.298127 0.357264 2.00000000 :BAN00043: 43 0.304812 0.394968 2.00000000 :BAN00044: 44 0.304812 0.399334 2.00000000 :BAN00045: 45 0.357226 0.422319 1.93198520 :BAN00046: 46 0.358446 0.422319 1.90232722 :BAN00047: 47 0.378915 0.521234 0.08615961 :BAN00048: 48 0.378915 0.534085 0.07954729 :BAN00049: 49 0.464318 0.625440 0.00000000 :BAN00050: 50 0.464318 0.625440 0.00000000 :BAN00051: 51 0.662018 0.781318 0.00000000 :BAN00052: 52 0.678201 0.807578 0.00000000 :BAN00053: 53 0.712877 0.835189 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90438 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1878 0.0270 2.1230 4.3116 0.0000 1.3038 1.2666 1.1717 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1136 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.692211 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819126 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6006 0.2169 0.0565 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.775122 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538185 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806732 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615615 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160476449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379265520 Ry :2S 001: 2S -59.303806812 Ry :2PP001: 2P* -51.005997551 Ry :2P 001: 2P -50.088576516 Ry :3S 001: 3S -5.972307949 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.096 0.000 0.000 -604.096 :1S 002: 1S -860.201230229 Ry :2S 002: 2S -108.334317918 Ry :2PP002: 2P* -96.690776396 Ry :2P 002: 2P -94.003504426 Ry :3S 002: 3S -13.091647812 Ry :3PP002: 3P* -9.180618736 Ry :3P 002: 3P -8.811579296 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.932 0.000 0.000 143.932 :1S 003: 1S -1169.979333101 Ry :2S 003: 2S -157.590140718 Ry :2PP003: 2P* -143.328378090 Ry :2P 003: 2P -138.300370554 Ry :3S 003: 3S -23.588839008 Ry :3PP003: 3P* -18.410060636 Ry :3P 003: 3P -17.639292531 Ry :3DD003: 3D* -8.552465577 Ry :3D 003: 3D -8.417969738 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733425147 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948915 0.000000 14883.125748 14889.074663 :RTO002: 2 38.930133 0.000000 34991.547764 35030.477898 :RTO003: 3 135.808901 0.000000 59854.015059 59989.823960 :RTO004: 4 23.399065 0.000000 439.210898 462.609963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183167 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380222 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176740 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379781 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000354 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0007857 for atom 1 spin 1) 0.0003607 :BIG check (qbig,qrms,qtot) 0.262D-03 0.348D-03 0.361D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15025 DISTAN 0.0002387 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003881 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.9765 Expected 0.0187 Next 0.0156 All 0.9774 :INFO : Bounds 0.995D-01 0.200D+00 0.642D+01 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.410 RED 0.976 PRED 0.019 NEXT 0.016 :INFO : DMIXM and Projections 0.995D-01 0.156D-01 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.405D-03 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.167D-02 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527530 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379803 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725393 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.007 0.000 0.000 175.007 partial forces :FOR003: 3.ATOM 1.725 0.000 0.000 1.725 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.007 partial forces :FCA003: 3.ATOM 0.000 0.000 1.725 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.725000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.78449 *10**21 V / m**2 V20 TOT/SRF= 0.67939 -0.03307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39224 0.00000 0.00000 -0.39224 0.00000 0.00000 0.00000 -0.39224 0.00000 0.00000 -0.39224 0.00000 0.00000 0.00000 0.78449 0.00000 0.00000 0.78449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.74883 *10**21 V / m**2 V20 TOT/SRF= -2.38056 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37442 0.00000 0.00000 1.37442 0.00000 0.00000 0.00000 1.37442 0.00000 0.00000 1.37442 0.00000 0.00000 0.00000 -2.74883 0.00000 0.00000 -2.74883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83675 *10**21 V / m**2 V20 TOT/SRF= -1.59067 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91838 0.00000 0.00000 0.91838 0.00000 0.00000 0.00000 0.91838 0.00000 0.00000 0.91838 0.00000 0.00000 0.00000 -1.83675 0.00000 0.00000 -1.83675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68048 *10**21 V / m**2 V20 TOT/SRF= 1.45534 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68048 0.00000 0.00000 1.68048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.134 0.000 0.000 779.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.157 0.000 0.000 -142.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447051E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638116E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171060E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171060E-01 :DEN : DENSITY INTEGRALS = -11403.530740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21485 -0.45159 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78474 -0.59170 v5,v5c,v5x 0.19305 0.78474 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837893 -3.4837893 -3.4790811 -3.4790811 -3.4736409 :EIG00006: -3.4726258 -2.0987754 -2.0987088 -2.0978565 -2.0978279 :EIG00011: -2.0977407 -2.0977407 -2.0976868 -2.0976868 -2.0964913 :EIG00016: -2.0964837 -2.0872340 -2.0826338 -1.3188078 -1.2844208 :EIG00021: -0.7669061 -0.7669061 -0.7626745 -0.7591640 -0.7591640 :EIG00026: -0.7488562 -0.4059413 -0.3169221 0.0156456 0.0182890 :EIG00031: 0.0182890 0.0391425 0.1086698 0.1086698 0.1355465 :EIG00036: 0.1762330 0.2072420 0.2072420 0.2524114 0.2774256 :EIG00041: 0.2774256 0.3555848 0.3924794 0.3949625 0.4221358 :EIG00046: 0.4221358 0.4387872 0.5192071 0.6254380 0.6254380 :EIG00051: 0.6770167 0.6781994 0.7128761 0.7232518 0.8581704 :EIG00056: 0.8863450 0.9141519 0.9264933 0.9314176 0.9534598 :EIG00061: 0.9534598 0.9553408 0.9752440 0.9752440 1.0668460 :EIG00066: 1.0668460 1.0899504 1.1743999 1.2648404 1.2648404 :EIG00071: 1.2708014 1.3248336 1.4001092 1.4472717 1.4522351 :EIG00076: 1.4522351 1.4640595 1.4640595 1.5429808 1.6149928 :EIG00081: 1.6231948 1.7366655 1.7366655 1.7552006 1.8074500 :EIG00086: 1.8136853 1.8136853 1.8222865 1.8752595 1.9959529 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200608 0.240803 2.00000000 :BAN00039: 39 0.215435 0.297475 2.00000000 :BAN00040: 40 0.234344 0.297475 2.00000000 :BAN00041: 41 0.267047 0.324333 2.00000000 :BAN00042: 42 0.298122 0.357262 2.00000000 :BAN00043: 43 0.304810 0.394961 2.00000000 :BAN00044: 44 0.304810 0.399333 2.00000000 :BAN00045: 45 0.357223 0.422315 1.93197997 :BAN00046: 46 0.358444 0.422315 1.90232107 :BAN00047: 47 0.378911 0.521232 0.08615369 :BAN00048: 48 0.378911 0.534083 0.07954528 :BAN00049: 49 0.464313 0.625438 0.00000000 :BAN00050: 50 0.464313 0.625438 0.00000000 :BAN00051: 51 0.662017 0.781316 0.00000000 :BAN00052: 52 0.678199 0.807576 0.00000000 :BAN00053: 53 0.712876 0.835187 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1878 0.0270 2.1230 4.3116 0.0000 1.3038 1.2667 1.1717 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1136 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.694119 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6006 0.2169 0.0565 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.774843 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538183 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806704 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615646 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160588156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379256655 Ry :2S 001: 2S -59.303803347 Ry :2PP001: 2P* -51.005993309 Ry :2P 001: 2P -50.088572345 Ry :3S 001: 3S -5.972311632 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.101 0.000 0.000 -604.101 :1S 002: 1S -860.201231729 Ry :2S 002: 2S -108.334319354 Ry :2PP002: 2P* -96.690777910 Ry :2P 002: 2P -94.003505930 Ry :3S 002: 3S -13.091647445 Ry :3PP002: 3P* -9.180618380 Ry :3P 002: 3P -8.811578916 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.884 0.000 0.000 143.884 :1S 003: 1S -1169.979332225 Ry :2S 003: 2S -157.590139763 Ry :2PP003: 2P* -143.328377154 Ry :2P 003: 2P -138.300369616 Ry :3S 003: 3S -23.588837877 Ry :3PP003: 3P* -18.410059509 Ry :3P 003: 3P -17.639291403 Ry :3DD003: 3D* -8.552464461 Ry :3D 003: 3D -8.417968622 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422444 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948953 0.000000 14883.125562 14889.074515 :RTO002: 2 38.930093 0.000000 34991.547691 35030.477784 :RTO003: 3 135.808877 0.000000 59854.015220 59989.824098 :RTO004: 4 23.399063 0.000000 439.210895 462.609958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0517011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380205 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527530 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379803 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007708 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005679 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000319 :DIS : CHARGE DISTANCE ( 0.0007708 for atom 1 spin 1) 0.0003507 :BIG check (qbig,qrms,qtot) 0.257D-03 0.339D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15014 DISTAN 0.0002336 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003805 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.9796 Expected 0.0156 Next 0.0151 All 0.9805 :INFO : Bounds 0.101D+00 0.200D+00 0.663D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.388 RED 0.980 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.101D+00 0.151D-01 :DIRP : |BROYD|= 0.525D-04 |PRATT|= 0.402D-03 ANGLE= 129.2 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.167D-02 ANGLE= 147.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176819 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379800 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.033 0.000 0.000 175.033 partial forces :FOR003: 3.ATOM 1.727 0.000 0.000 1.727 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.033 partial forces :FCA003: 3.ATOM 0.000 0.000 1.727 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.033000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.727000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.78487 *10**21 V / m**2 V20 TOT/SRF= 0.67971 -0.03306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39243 0.00000 0.00000 -0.39243 0.00000 0.00000 0.00000 -0.39243 0.00000 0.00000 -0.39243 0.00000 0.00000 0.00000 0.78487 0.00000 0.00000 0.78487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.74818 *10**21 V / m**2 V20 TOT/SRF= -2.37999 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37409 0.00000 0.00000 1.37409 0.00000 0.00000 0.00000 1.37409 0.00000 0.00000 1.37409 0.00000 0.00000 0.00000 -2.74818 0.00000 0.00000 -2.74818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83675 *10**21 V / m**2 V20 TOT/SRF= -1.59068 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91838 0.00000 0.00000 0.91838 0.00000 0.00000 0.00000 0.91838 0.00000 0.00000 0.91838 0.00000 0.00000 0.00000 -1.83675 0.00000 0.00000 -1.83675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68049 *10**21 V / m**2 V20 TOT/SRF= 1.45535 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 -0.84024 0.00000 0.00000 -0.84024 0.00000 0.00000 0.00000 1.68049 0.00000 0.00000 1.68049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.194 0.000 0.000 779.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.129 0.000 0.000 -142.129 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638097E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638097E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :DEN : DENSITY INTEGRALS = -11403.530684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45159 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837869 -3.4837869 -3.4790788 -3.4790788 -3.4736410 :EIG00006: -3.4726259 -2.0987771 -2.0987105 -2.0978582 -2.0978297 :EIG00011: -2.0977426 -2.0977426 -2.0976887 -2.0976887 -2.0964933 :EIG00016: -2.0964857 -2.0872337 -2.0826335 -1.3188078 -1.2844208 :EIG00021: -0.7669059 -0.7669059 -0.7626742 -0.7591637 -0.7591637 :EIG00026: -0.7488559 -0.4059412 -0.3169223 0.0156456 0.0182890 :EIG00031: 0.0182890 0.0391425 0.1086698 0.1086698 0.1355469 :EIG00036: 0.1762345 0.2072428 0.2072428 0.2524138 0.2774262 :EIG00041: 0.2774262 0.3555854 0.3924798 0.3949653 0.4221368 :EIG00046: 0.4221368 0.4387898 0.5192075 0.6254382 0.6254382 :EIG00051: 0.6770170 0.6781997 0.7128764 0.7232531 0.8581706 :EIG00056: 0.8863451 0.9141519 0.9264935 0.9314183 0.9534604 :EIG00061: 0.9534604 0.9553409 0.9752444 0.9752444 1.0668463 :EIG00066: 1.0668463 1.0899507 1.1744005 1.2648406 1.2648406 :EIG00071: 1.2708016 1.3248339 1.4001098 1.4472721 1.4522360 :EIG00076: 1.4522360 1.4640597 1.4640597 1.5429815 1.6149935 :EIG00081: 1.6231953 1.7366661 1.7366661 1.7552008 1.8074503 :EIG00086: 1.8136856 1.8136856 1.8222868 1.8752600 1.9959533 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200609 0.240804 2.00000000 :BAN00039: 39 0.215436 0.297476 2.00000000 :BAN00040: 40 0.234345 0.297476 2.00000000 :BAN00041: 41 0.267048 0.324335 2.00000000 :BAN00042: 42 0.298123 0.357263 2.00000000 :BAN00043: 43 0.304811 0.394963 2.00000000 :BAN00044: 44 0.304811 0.399334 2.00000000 :BAN00045: 45 0.357224 0.422316 1.93198027 :BAN00046: 46 0.358444 0.422316 1.90232147 :BAN00047: 47 0.378913 0.521232 0.08615370 :BAN00048: 48 0.378913 0.534083 0.07954456 :BAN00049: 49 0.464315 0.625438 0.00000000 :BAN00050: 50 0.464315 0.625438 0.00000000 :BAN00051: 51 0.662018 0.781316 0.00000000 :BAN00052: 52 0.678200 0.807577 0.00000000 :BAN00053: 53 0.712876 0.835188 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1878 0.0270 2.1230 4.3116 0.0000 1.3038 1.2667 1.1717 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1136 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.693367 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6006 0.2169 0.0565 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.774949 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538183 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806713 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615640 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160576048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379259806 Ry :2S 001: 2S -59.303804449 Ry :2PP001: 2P* -51.005994697 Ry :2P 001: 2P -50.088573708 Ry :3S 001: 3S -5.972310123 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.141 0.000 0.000 -604.141 :1S 002: 1S -860.201233994 Ry :2S 002: 2S -108.334321287 Ry :2PP002: 2P* -96.690779880 Ry :2P 002: 2P -94.003507895 Ry :3S 002: 3S -13.091649364 Ry :3PP002: 3P* -9.180620295 Ry :3P 002: 3P -8.811580831 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.859 0.000 0.000 143.859 :1S 003: 1S -1169.979331496 Ry :2S 003: 2S -157.590139113 Ry :2PP003: 2P* -143.328376489 Ry :2P 003: 2P -138.300368953 Ry :3S 003: 3S -23.588837397 Ry :3PP003: 3P* -18.410059026 Ry :3P 003: 3P -17.639290924 Ry :3DD003: 3D* -8.552463976 Ry :3D 003: 3D -8.417968139 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422243 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948941 0.000000 14883.125620 14889.074561 :RTO002: 2 38.930131 0.000000 34991.547736 35030.477867 :RTO003: 3 135.808876 0.000000 59854.015169 59989.824045 :RTO004: 4 23.399062 0.000000 439.210895 462.609957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183144 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380208 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176819 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379800 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000329 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0007782 for atom 1 spin 1) 0.0003554 :BIG check (qbig,qrms,qtot) 0.259D-03 0.343D-03 0.355D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15016 DISTAN 0.0002364 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003849 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 1.0118 Expected 0.0151 Next 0.0143 All 1.0116 :INFO : Bounds 0.100D+00 0.200D+00 0.698D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.363 RED 1.012 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.100D+00 0.143D-01 :DIRP : |BROYD|= 0.138D-04 |PRATT|= 0.400D-03 ANGLE= 81.1 DEGREES :DIRB : |BROYD|= 0.217D-04 |PRATT|= 0.167D-02 ANGLE= 64.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176825 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379798 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725394 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.053 0.000 0.000 175.053 partial forces :FOR003: 3.ATOM 1.730 0.000 0.000 1.730 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.053 partial forces :FCA003: 3.ATOM 0.000 0.000 1.730 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.730000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.78488 *10**21 V / m**2 V20 TOT/SRF= 0.67973 -0.03306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39244 0.00000 0.00000 -0.39244 0.00000 0.00000 0.00000 -0.39244 0.00000 0.00000 -0.39244 0.00000 0.00000 0.00000 0.78488 0.00000 0.00000 0.78488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.74820 *10**21 V / m**2 V20 TOT/SRF= -2.38001 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37410 0.00000 0.00000 1.37410 0.00000 0.00000 0.00000 1.37410 0.00000 0.00000 1.37410 0.00000 0.00000 0.00000 -2.74820 0.00000 0.00000 -2.74820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83677 *10**21 V / m**2 V20 TOT/SRF= -1.59069 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91838 0.00000 0.00000 0.91838 0.00000 0.00000 0.00000 0.91838 0.00000 0.00000 0.91838 0.00000 0.00000 0.00000 -1.83677 0.00000 0.00000 -1.83677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54434E+00 :EFG004: EFG = 1.68050 *10**21 V / m**2 V20 TOT/SRF= 1.45535 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 1.68050 0.00000 0.00000 1.68050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.194 0.000 0.000 779.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.093 0.000 0.000 -142.093 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040418E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447272E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638097E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638097E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :DEN : DENSITY INTEGRALS = -11403.530753 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45159 0.32806 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45159 -0.76326 v5,v5c,v5x -0.36603 0.32806 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837867 -3.4837867 -3.4790785 -3.4790785 -3.4736409 :EIG00006: -3.4726258 -2.0987764 -2.0987097 -2.0978574 -2.0978289 :EIG00011: -2.0977418 -2.0977418 -2.0976879 -2.0976879 -2.0964925 :EIG00016: -2.0964850 -2.0872337 -2.0826335 -1.3188080 -1.2844209 :EIG00021: -0.7669058 -0.7669058 -0.7626742 -0.7591637 -0.7591637 :EIG00026: -0.7488559 -0.4059407 -0.3169218 0.0156456 0.0182888 :EIG00031: 0.0182888 0.0391424 0.1086697 0.1086697 0.1355473 :EIG00036: 0.1762348 0.2072430 0.2072430 0.2524140 0.2774265 :EIG00041: 0.2774265 0.3555856 0.3924799 0.3949656 0.4221370 :EIG00046: 0.4221370 0.4387900 0.5192077 0.6254386 0.6254386 :EIG00051: 0.6770172 0.6781999 0.7128766 0.7232534 0.8581707 :EIG00056: 0.8863452 0.9141521 0.9264936 0.9314184 0.9534606 :EIG00061: 0.9534606 0.9553410 0.9752445 0.9752445 1.0668465 :EIG00066: 1.0668465 1.0899508 1.1744006 1.2648408 1.2648408 :EIG00071: 1.2708020 1.3248341 1.4001101 1.4472724 1.4522361 :EIG00076: 1.4522361 1.4640598 1.4640598 1.5429817 1.6149937 :EIG00081: 1.6231953 1.7366662 1.7366662 1.7552008 1.8074504 :EIG00086: 1.8136858 1.8136858 1.8222869 1.8752602 1.9959534 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200609 0.240804 2.00000000 :BAN00039: 39 0.215436 0.297476 2.00000000 :BAN00040: 40 0.234346 0.297476 2.00000000 :BAN00041: 41 0.267048 0.324335 2.00000000 :BAN00042: 42 0.298124 0.357263 2.00000000 :BAN00043: 43 0.304811 0.394964 2.00000000 :BAN00044: 44 0.304811 0.399334 2.00000000 :BAN00045: 45 0.357224 0.422316 1.93198045 :BAN00046: 46 0.358445 0.422316 1.90232157 :BAN00047: 47 0.378913 0.521233 0.08615363 :BAN00048: 48 0.378913 0.534084 0.07954435 :BAN00049: 49 0.464315 0.625439 0.00000000 :BAN00050: 50 0.464315 0.625439 0.00000000 :BAN00051: 51 0.662018 0.781316 0.00000000 :BAN00052: 52 0.678200 0.807577 0.00000000 :BAN00053: 53 0.712877 0.835188 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1878 0.0270 2.1230 4.3116 0.0000 1.3038 1.2667 1.1717 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1136 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.693306 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819122 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0977 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6006 0.2169 0.0565 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.774934 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538183 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806706 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615635 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999987 :SUM : SUM OF EIGENVALUES = -100.160554485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379258912 Ry :2S 001: 2S -59.303803692 Ry :2PP001: 2P* -51.005993911 Ry :2P 001: 2P -50.088572924 Ry :3S 001: 3S -5.972309909 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.140 0.000 0.000 -604.140 :1S 002: 1S -860.201233444 Ry :2S 002: 2S -108.334320701 Ry :2PP002: 2P* -96.690779303 Ry :2P 002: 2P -94.003507316 Ry :3S 002: 3S -13.091648609 Ry :3PP002: 3P* -9.180619541 Ry :3P 002: 3P -8.811580073 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.829 0.000 0.000 143.829 :1S 003: 1S -1169.979331413 Ry :2S 003: 2S -157.590139046 Ry :2PP003: 2P* -143.328376419 Ry :2P 003: 2P -138.300368884 Ry :3S 003: 3S -23.588837347 Ry :3PP003: 3P* -18.410058977 Ry :3P 003: 3P -17.639290875 Ry :3DD003: 3D* -8.552463927 Ry :3D 003: 3D -8.417968089 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733422075 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948943 0.000000 14883.125614 14889.074557 :RTO002: 2 38.930120 0.000000 34991.547740 35030.477860 :RTO003: 3 135.808875 0.000000 59854.015156 59989.824032 :RTO004: 4 23.399061 0.000000 439.210895 462.609956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183129 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380208 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176825 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379798 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007772 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005771 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000331 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000314 :DIS : CHARGE DISTANCE ( 0.0007772 for atom 1 spin 1) 0.0003547 :BIG check (qbig,qrms,qtot) 0.259D-03 0.343D-03 0.355D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15017 DISTAN 0.0002362 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003848 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 0.9994 Expected 0.0143 Next 0.0150 All 0.9995 :INFO : Bounds 0.100D+00 0.200D+00 0.669D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.338 RED 0.999 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.100D+00 0.150D-01 :DIRP : |BROYD|= 0.294D-04 |PRATT|= 0.398D-03 ANGLE= 74.1 DEGREES :DIRB : |BROYD|= 0.820D-04 |PRATT|= 0.167D-02 ANGLE= 52.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176865 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379793 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.054 0.000 0.000 175.054 partial forces :FOR003: 3.ATOM 1.736 0.000 0.000 1.736 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.054 partial forces :FCA003: 3.ATOM 0.000 0.000 1.736 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.736000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.78500 *10**21 V / m**2 V20 TOT/SRF= 0.67983 -0.03306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39250 0.00000 0.00000 -0.39250 0.00000 0.00000 0.00000 -0.39250 0.00000 0.00000 -0.39250 0.00000 0.00000 0.00000 0.78500 0.00000 0.00000 0.78500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.74859 *10**21 V / m**2 V20 TOT/SRF= -2.38034 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37429 0.00000 0.00000 1.37429 0.00000 0.00000 0.00000 1.37429 0.00000 0.00000 1.37429 0.00000 0.00000 0.00000 -2.74859 0.00000 0.00000 -2.74859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83689 *10**21 V / m**2 V20 TOT/SRF= -1.59079 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91845 0.00000 0.00000 0.91845 0.00000 0.00000 0.00000 0.91845 0.00000 0.00000 0.91845 0.00000 0.00000 0.00000 -1.83689 0.00000 0.00000 -1.83689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68052 *10**21 V / m**2 V20 TOT/SRF= 1.45537 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 -0.84026 0.00000 0.00000 -0.84026 0.00000 0.00000 0.00000 1.68052 0.00000 0.00000 1.68052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.177 0.000 0.000 779.177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.924 0.000 0.000 -141.924 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447231E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447231E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638102E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638102E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171058E-01 :DEN : DENSITY INTEGRALS = -11403.530886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45158 -0.76326 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837858 -3.4837858 -3.4790776 -3.4790776 -3.4736395 :EIG00006: -3.4726244 -2.0987728 -2.0987061 -2.0978538 -2.0978253 :EIG00011: -2.0977382 -2.0977382 -2.0976843 -2.0976843 -2.0964889 :EIG00016: -2.0964813 -2.0872348 -2.0826346 -1.3188102 -1.2844232 :EIG00021: -0.7669070 -0.7669070 -0.7626753 -0.7591648 -0.7591648 :EIG00026: -0.7488570 -0.4059386 -0.3169196 0.0156438 0.0182866 :EIG00031: 0.0182866 0.0391404 0.1086675 0.1086675 0.1355488 :EIG00036: 0.1762359 0.2072446 0.2072446 0.2524152 0.2774283 :EIG00041: 0.2774283 0.3555869 0.3924812 0.3949665 0.4221384 :EIG00046: 0.4221384 0.4387910 0.5192085 0.6254401 0.6254401 :EIG00051: 0.6770175 0.6782005 0.7128771 0.7232545 0.8581703 :EIG00056: 0.8863443 0.9141522 0.9264930 0.9314190 0.9534610 :EIG00061: 0.9534610 0.9553403 0.9752444 0.9752444 1.0668466 :EIG00066: 1.0668466 1.0899511 1.1744002 1.2648410 1.2648410 :EIG00071: 1.2708032 1.3248341 1.4001112 1.4472737 1.4522366 :EIG00076: 1.4522366 1.4640597 1.4640597 1.5429828 1.6149941 :EIG00081: 1.6231950 1.7366664 1.7366664 1.7551998 1.8074501 :EIG00086: 1.8136864 1.8136864 1.8222867 1.8752609 1.9959534 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200611 0.240806 2.00000000 :BAN00039: 39 0.215438 0.297477 2.00000000 :BAN00040: 40 0.234347 0.297477 2.00000000 :BAN00041: 41 0.267050 0.324337 2.00000000 :BAN00042: 42 0.298125 0.357264 2.00000000 :BAN00043: 43 0.304812 0.394965 2.00000000 :BAN00044: 44 0.304812 0.399335 2.00000000 :BAN00045: 45 0.357225 0.422317 1.93198019 :BAN00046: 46 0.358446 0.422317 1.90232118 :BAN00047: 47 0.378914 0.521234 0.08615391 :BAN00048: 48 0.378914 0.534085 0.07954472 :BAN00049: 49 0.464316 0.625440 0.00000000 :BAN00050: 50 0.464316 0.625440 0.00000000 :BAN00051: 51 0.662018 0.781317 0.00000000 :BAN00052: 52 0.678201 0.807577 0.00000000 :BAN00053: 53 0.712877 0.835188 0.00000000 Energy to separate low and high energystates: -0.04891 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1878 0.0270 2.1230 4.3116 0.0000 1.3038 1.2667 1.1717 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1136 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.693474 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0652 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6006 0.2169 0.0565 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.774908 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538184 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806691 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615608 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160475657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379259521 Ry :2S 001: 2S -59.303803495 Ry :2PP001: 2P* -51.005993807 Ry :2P 001: 2P -50.088572812 Ry :3S 001: 3S -5.972308855 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.130 0.000 0.000 -604.130 :1S 002: 1S -860.201230223 Ry :2S 002: 2S -108.334317439 Ry :2PP002: 2P* -96.690776063 Ry :2P 002: 2P -94.003504074 Ry :3S 002: 3S -13.091644894 Ry :3PP002: 3P* -9.180615835 Ry :3P 002: 3P -8.811576364 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.688 0.000 0.000 143.688 :1S 003: 1S -1169.979332623 Ry :2S 003: 2S -157.590140260 Ry :2PP003: 2P* -143.328377634 Ry :2P 003: 2P -138.300370099 Ry :3S 003: 3S -23.588838530 Ry :3PP003: 3P* -18.410060160 Ry :3P 003: 3P -17.639292058 Ry :3DD003: 3D* -8.552465112 Ry :3D 003: 3D -8.417969275 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733423233 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948943 0.000000 14883.125651 14889.074593 :RTO002: 2 38.930067 0.000000 34991.547759 35030.477826 :RTO003: 3 135.808886 0.000000 59854.015154 59989.824040 :RTO004: 4 23.399059 0.000000 439.210893 462.609952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183085 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380218 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176865 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379793 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005698 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000342 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0007731 for atom 1 spin 1) 0.0003522 :BIG check (qbig,qrms,qtot) 0.258D-03 0.340D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15018 DISTAN 0.0002354 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003831 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 0.9960 Expected 0.0150 Next 0.0180 All 0.9957 :INFO : Bounds 0.101D+00 0.200D+00 0.556D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.332 RED 0.996 PRED 0.015 NEXT 0.018 :INFO : DMIXM and Projections 0.101D+00 0.180D-01 :DIRP : |BROYD|= 0.556D-04 |PRATT|= 0.397D-03 ANGLE= 122.7 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.167D-02 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176844 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379798 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.047 0.000 0.000 175.047 partial forces :FOR003: 3.ATOM 1.764 0.000 0.000 1.764 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.047 partial forces :FCA003: 3.ATOM 0.000 0.000 1.764 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.047000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.764000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40770E+00 :EFG001: EFG = 0.78567 *10**21 V / m**2 V20 TOT/SRF= 0.68041 -0.03306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39284 0.00000 0.00000 -0.39284 0.00000 0.00000 0.00000 -0.39284 0.00000 0.00000 -0.39284 0.00000 0.00000 0.00000 0.78567 0.00000 0.00000 0.78567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.74834 *10**21 V / m**2 V20 TOT/SRF= -2.38014 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37417 0.00000 0.00000 1.37417 0.00000 0.00000 0.00000 1.37417 0.00000 0.00000 1.37417 0.00000 0.00000 0.00000 -2.74834 0.00000 0.00000 -2.74834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10438E+00 :EFG003: EFG = -1.83700 *10**21 V / m**2 V20 TOT/SRF= -1.59089 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91850 0.00000 0.00000 0.91850 0.00000 0.00000 0.00000 0.91850 0.00000 0.00000 0.91850 0.00000 0.00000 0.00000 -1.83700 0.00000 0.00000 -1.83700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54433E+00 :EFG004: EFG = 1.68051 *10**21 V / m**2 V20 TOT/SRF= 1.45536 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 -0.84025 0.00000 0.00000 -0.84025 0.00000 0.00000 0.00000 1.68051 0.00000 0.00000 1.68051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.199 0.000 0.000 779.199 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.909 0.000 0.000 -141.909 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4040719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3447339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638100E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171057E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171057E-01 :DEN : DENSITY INTEGRALS = -11403.530702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45158 0.32805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21484 -0.45158 -0.76326 v5,v5c,v5x -0.36603 0.32805 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78475 -0.59170 v5,v5c,v5x 0.19305 0.78475 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837836 -3.4837836 -3.4790754 -3.4790754 -3.4736392 :EIG00006: -3.4726241 -2.0987742 -2.0987075 -2.0978552 -2.0978267 :EIG00011: -2.0977396 -2.0977396 -2.0976857 -2.0976857 -2.0964903 :EIG00016: -2.0964827 -2.0872359 -2.0826357 -1.3188114 -1.2844244 :EIG00021: -0.7669082 -0.7669082 -0.7626762 -0.7591659 -0.7591659 :EIG00026: -0.7488579 -0.4059387 -0.3169202 0.0156427 0.0182854 :EIG00031: 0.0182854 0.0391391 0.1086662 0.1086662 0.1355488 :EIG00036: 0.1762370 0.2072453 0.2072453 0.2524175 0.2774287 :EIG00041: 0.2774287 0.3555878 0.3924816 0.3949691 0.4221393 :EIG00046: 0.4221393 0.4387934 0.5192081 0.6254400 0.6254400 :EIG00051: 0.6770169 0.6782000 0.7128764 0.7232553 0.8581696 :EIG00056: 0.8863431 0.9141513 0.9264918 0.9314192 0.9534608 :EIG00061: 0.9534608 0.9553394 0.9752438 0.9752438 1.0668459 :EIG00066: 1.0668459 1.0899507 1.1743998 1.2648404 1.2648404 :EIG00071: 1.2708028 1.3248331 1.4001112 1.4472735 1.4522367 :EIG00076: 1.4522367 1.4640589 1.4640589 1.5429831 1.6149938 :EIG00081: 1.6231945 1.7366659 1.7366659 1.7551993 1.8074494 :EIG00086: 1.8136858 1.8136858 1.8222861 1.8752607 1.9959526 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200612 0.240806 2.00000000 :BAN00039: 39 0.215439 0.297478 2.00000000 :BAN00040: 40 0.234348 0.297478 2.00000000 :BAN00041: 41 0.267050 0.324338 2.00000000 :BAN00042: 42 0.298126 0.357265 2.00000000 :BAN00043: 43 0.304812 0.394967 2.00000000 :BAN00044: 44 0.304812 0.399335 2.00000000 :BAN00045: 45 0.357226 0.422318 1.93197974 :BAN00046: 46 0.358447 0.422318 1.90232106 :BAN00047: 47 0.378915 0.521234 0.08615435 :BAN00048: 48 0.378915 0.534085 0.07954485 :BAN00049: 49 0.464318 0.625440 0.00000000 :BAN00050: 50 0.464318 0.625440 0.00000000 :BAN00051: 51 0.662017 0.781316 0.00000000 :BAN00052: 52 0.678200 0.807577 0.00000000 :BAN00053: 53 0.712876 0.835188 0.00000000 Energy to separate low and high energystates: -0.04892 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90437 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50350 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1878 0.0270 2.1230 4.3116 0.0000 1.3038 1.2666 1.1717 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1136 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.692910 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0104 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1975 1.6006 0.2169 0.0565 0.3257 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.774973 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538185 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806714 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3888 0.0556 0.0098 0.1709 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615604 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160500840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379263188 Ry :2S 001: 2S -59.303805421 Ry :2PP001: 2P* -51.005995997 Ry :2P 001: 2P -50.088574978 Ry :3S 001: 3S -5.972307333 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.146 0.000 0.000 -604.146 :1S 002: 1S -860.201231870 Ry :2S 002: 2S -108.334318892 Ry :2PP002: 2P* -96.690777543 Ry :2P 002: 2P -94.003505550 Ry :3S 002: 3S -13.091646319 Ry :3PP002: 3P* -9.180617261 Ry :3P 002: 3P -8.811577792 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.674 0.000 0.000 143.674 :1S 003: 1S -1169.979333561 Ry :2S 003: 2S -157.590141193 Ry :2PP003: 2P* -143.328378568 Ry :2P 003: 2P -138.300371033 Ry :3S 003: 3S -23.588839488 Ry :3PP003: 3P* -18.410061118 Ry :3P 003: 3P -17.639293017 Ry :3DD003: 3D* -8.552466071 Ry :3D 003: 3D -8.417970234 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733424662 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948925 0.000000 14883.125715 14889.074640 :RTO002: 2 38.930088 0.000000 34991.547776 35030.477864 :RTO003: 3 135.808892 0.000000 59854.015183 59989.824074 :RTO004: 4 23.399060 0.000000 439.210893 462.609953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1867536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0516789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380228 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176844 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379798 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000346 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0007864 for atom 1 spin 1) 0.0003576 :BIG check (qbig,qrms,qtot) 0.262D-03 0.345D-03 0.358D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15013 DISTAN 0.0002380 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0003873 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 1.0113 Expected 0.0180 Next 0.0611 All 1.0111 :INFO : Bounds 0.997D-01 0.200D+00 0.164D+01 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 4.320 RED 1.011 PRED 0.018 NEXT 0.061 :INFO : DMIXM and Projections 0.997D-01 0.611D-01 :DIRP : |BROYD|= 0.617D-03 |PRATT|= 0.396D-03 ANGLE= 122.6 DEGREES :DIRB : |BROYD|= 0.209D-02 |PRATT|= 0.167D-02 ANGLE= 127.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528297 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176676 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379813 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725390 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.053 0.000 0.000 175.053 partial forces :FOR003: 3.ATOM 1.765 0.000 0.000 1.765 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.053 partial forces :FCA003: 3.ATOM 0.000 0.000 1.765 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.765000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40774E+00 :EFG001: EFG = 0.79309 *10**21 V / m**2 V20 TOT/SRF= 0.68683 -0.03306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39654 0.00000 0.00000 -0.39654 0.00000 0.00000 0.00000 -0.39654 0.00000 0.00000 -0.39654 0.00000 0.00000 0.00000 0.79309 0.00000 0.00000 0.79309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19936E+00 :EFG002: EFG = -2.74533 *10**21 V / m**2 V20 TOT/SRF= -2.37753 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.37267 0.00000 0.00000 1.37267 0.00000 0.00000 0.00000 1.37267 0.00000 0.00000 1.37267 0.00000 0.00000 0.00000 -2.74533 0.00000 0.00000 -2.74533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10435E+00 :EFG003: EFG = -1.83795 *10**21 V / m**2 V20 TOT/SRF= -1.59171 -0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91898 0.00000 0.00000 0.91898 0.00000 0.00000 0.00000 0.91898 0.00000 0.00000 0.91898 0.00000 0.00000 0.00000 -1.83795 0.00000 0.00000 -1.83795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54429E+00 :EFG004: EFG = 1.68057 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68057 0.00000 0.00000 1.68057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.438 0.000 0.000 779.438 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 140.537 0.000 0.000 -140.537 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4041370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3448832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3448832E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637935E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637935E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171047E-01 :DEN : DENSITY INTEGRALS = -11403.528218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45152 0.32802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21477 -0.45152 -0.76326 v5,v5c,v5x -0.36606 0.32802 -0.69408 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59169 v5,v5c,v5x 0.19304 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3380 E(BOTTOM)= -1.528 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4837602 -3.4837602 -3.4790521 -3.4790521 -3.4736377 :EIG00006: -3.4726227 -2.0987633 -2.0986967 -2.0978446 -2.0978160 :EIG00011: -2.0977297 -2.0977297 -2.0976758 -2.0976758 -2.0964808 :EIG00016: -2.0964733 -2.0872580 -2.0826575 -1.3188473 -1.2844610 :EIG00021: -0.7669313 -0.7669313 -0.7626958 -0.7591888 -0.7591888 :EIG00026: -0.7488778 -0.4059218 -0.3169093 0.0156122 0.0182495 :EIG00031: 0.0182495 0.0391042 0.1086303 0.1086303 0.1355601 :EIG00036: 0.1762573 0.2072636 0.2072636 0.2524496 0.2774471 :EIG00041: 0.2774471 0.3556019 0.3924898 0.3950014 0.4221572 :EIG00046: 0.4221572 0.4388214 0.5192088 0.6254468 0.6254468 :EIG00051: 0.6770116 0.6781995 0.7128725 0.7232718 0.8581565 :EIG00056: 0.8863205 0.9141391 0.9264726 0.9314273 0.9534624 :EIG00061: 0.9534624 0.9553216 0.9752361 0.9752361 1.0668384 :EIG00066: 1.0668384 1.0899490 1.1743922 1.2648338 1.2648338 :EIG00071: 1.2708055 1.3248212 1.4001195 1.4472840 1.4522441 :EIG00076: 1.4522441 1.4640474 1.4640474 1.5429978 1.6149941 :EIG00081: 1.6231874 1.7366635 1.7366635 1.7551821 1.8074411 :EIG00086: 1.8136833 1.8136833 1.8222770 1.8752666 1.9959428 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200632 0.240823 2.00000000 :BAN00039: 39 0.215457 0.297498 2.00000000 :BAN00040: 40 0.234364 0.297498 2.00000000 :BAN00041: 41 0.267070 0.324365 2.00000000 :BAN00042: 42 0.298150 0.357279 2.00000000 :BAN00043: 43 0.304820 0.394999 2.00000000 :BAN00044: 44 0.304820 0.399343 2.00000000 :BAN00045: 45 0.357241 0.422336 1.93197761 :BAN00046: 46 0.358461 0.422336 1.90231746 :BAN00047: 47 0.378933 0.521244 0.08616064 :BAN00048: 48 0.378933 0.534091 0.07954429 :BAN00049: 49 0.464338 0.625447 0.00000000 :BAN00050: 50 0.464338 0.625447 0.00000000 :BAN00051: 51 0.662009 0.781315 0.00000000 :BAN00052: 52 0.678199 0.807576 0.00000000 :BAN00053: 53 0.712873 0.835189 0.00000000 Energy to separate low and high energystates: -0.04895 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50352 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.052452 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4346 6.1877 0.0270 2.1230 4.3116 0.0000 1.3038 1.2665 1.1716 2.4457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4394 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1845 0.3709 0.2146 6.1135 0.3392 0.0208 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.686452 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819154 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.612410.0155 0.0103 0.5471 1.0653 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3333 0.0118 -0.5229 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1975 1.6006 0.2170 0.0565 0.3257 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.775721 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4209 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2656 -0.7642 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1451 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.806795 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496728 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6608 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2934 0.0852 -0.8238 0.0209 -0.8945 0.0081 -0.9179 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1750 5.3889 0.0555 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.615306 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.160505662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379376936 Ry :2S 001: 2S -59.303872314 Ry :2PP001: 2P* -51.006069702 Ry :2P 001: 2P -50.088648062 Ry :3S 001: 3S -5.972293505 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.349 0.000 0.000 -604.349 :1S 002: 1S -860.201221301 Ry :2S 002: 2S -108.334306519 Ry :2PP002: 2P* -96.690765386 Ry :2P 002: 2P -94.003493365 Ry :3S 002: 3S -13.091635787 Ry :3PP002: 3P* -9.180606846 Ry :3P 002: 3P -8.811567462 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 142.528 0.000 0.000 142.528 :1S 003: 1S -1169.979354354 Ry :2S 003: 2S -157.590162004 Ry :2PP003: 2P* -143.328399369 Ry :2P 003: 2P -138.300391838 Ry :3S 003: 3S -23.588860680 Ry :3PP003: 3P* -18.410082309 Ry :3P 003: 3P -17.639314221 Ry :3DD003: 3D* -8.552487257 Ry :3D 003: 3D -8.417991426 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733456039 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948657 0.000000 14883.127596 14889.076253 :RTO002: 2 38.930023 0.000000 34991.548332 35030.478355 :RTO003: 3 135.809024 0.000000 59854.015322 59989.824346 :RTO004: 4 23.399056 0.000000 439.210880 462.609936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1868613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0515656 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8183447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380378 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4967276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0528297 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8176676 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379813 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000406 :DIS : CHARGE DISTANCE ( 0.0009343 for atom 1 spin 1) 0.0004123 :BIG check (qbig,qrms,qtot) 0.311D-03 0.399D-03 0.412D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14966 DISTAN 0.0002687 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0004296 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 1.1191 Expected 0.0611 Next 0.2979 All 1.1102 :INFO : Bounds 0.898D-01 0.200D+00 0.336D+00 0.898D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 1.119 PRED 0.061 NEXT 0.298 :INFO : DMIXM and Projections 0.898D-01 0.298D+00 :DIRP : |BROYD|= 0.327D-02 |PRATT|= 0.391D-03 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.166D-02 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180691 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380027 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.089 0.000 0.000 175.089 partial forces :FOR003: 3.ATOM 1.991 0.000 0.000 1.991 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.089 partial forces :FCA003: 3.ATOM 0.000 0.000 1.991 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.991000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40746E+00 :EFG001: EFG = 0.75043 *10**21 V / m**2 V20 TOT/SRF= 0.64989 -0.03350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37521 0.00000 0.00000 -0.37521 0.00000 0.00000 0.00000 -0.37521 0.00000 0.00000 -0.37521 0.00000 0.00000 0.00000 0.75043 0.00000 0.00000 0.75043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.79883 *10**21 V / m**2 V20 TOT/SRF= -2.42386 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39942 0.00000 0.00000 1.39942 0.00000 0.00000 0.00000 1.39942 0.00000 0.00000 1.39942 0.00000 0.00000 0.00000 -2.79883 0.00000 0.00000 -2.79883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.83935 *10**21 V / m**2 V20 TOT/SRF= -1.59292 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91967 0.00000 0.00000 0.91967 0.00000 0.00000 0.00000 0.91967 0.00000 0.00000 0.91967 0.00000 0.00000 0.00000 -1.83935 0.00000 0.00000 -1.83935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68058 *10**21 V / m**2 V20 TOT/SRF= 1.45543 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68058 0.00000 0.00000 1.68058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.048 0.000 0.000 780.048 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 139.105 0.000 0.000 -139.105 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4050188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4050188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433844E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638738E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638738E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171129E-01 :DEN : DENSITY INTEGRALS = -11403.536738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45198 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21513 -0.45198 -0.76315 v5,v5c,v5x -0.36593 0.32813 -0.69406 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4840011 -3.4840011 -3.4792928 -3.4792928 -3.4736147 :EIG00006: -3.4725994 -2.0986954 -2.0986287 -2.0977760 -2.0977475 :EIG00011: -2.0976482 -2.0976482 -2.0975943 -2.0975943 -2.0963936 :EIG00016: -2.0963860 -2.0871916 -2.0825916 -1.3187434 -1.2843558 :EIG00021: -0.7668596 -0.7668596 -0.7626437 -0.7591173 -0.7591173 :EIG00026: -0.7488262 -0.4060073 -0.3169369 0.0156956 0.0183504 :EIG00031: 0.0183504 0.0392093 0.1087317 0.1087317 0.1354957 :EIG00036: 0.1760763 0.2071594 0.2071594 0.2521627 0.2773448 :EIG00041: 0.2773448 0.3555426 0.3924656 0.3946977 0.4220391 :EIG00046: 0.4220391 0.4385440 0.5191898 0.6254234 0.6254234 :EIG00051: 0.6770246 0.6781798 0.7128976 0.7231131 0.8581851 :EIG00056: 0.8863969 0.9141989 0.9265437 0.9313563 0.9534133 :EIG00061: 0.9534133 0.9553547 0.9752404 0.9752404 1.0668561 :EIG00066: 1.0668561 1.0899515 1.1743613 1.2648374 1.2648374 :EIG00071: 1.2707954 1.3248529 1.4000407 1.4472235 1.4521526 :EIG00076: 1.4521526 1.4640716 1.4640716 1.5428778 1.6149626 :EIG00081: 1.6231554 1.7366376 1.7366376 1.7551924 1.8074346 :EIG00086: 1.8136691 1.8136691 1.8223004 1.8752415 1.9959475 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200486 0.240725 2.00000000 :BAN00039: 39 0.215347 0.297349 2.00000000 :BAN00040: 40 0.234248 0.297349 2.00000000 :BAN00041: 41 0.266948 0.324145 2.00000000 :BAN00042: 42 0.297975 0.357217 2.00000000 :BAN00043: 43 0.304786 0.394696 2.00000000 :BAN00044: 44 0.304786 0.399322 2.00000000 :BAN00045: 45 0.357152 0.422218 1.93197482 :BAN00046: 46 0.358373 0.422218 1.90231626 :BAN00047: 47 0.378816 0.521183 0.08611175 :BAN00048: 48 0.378816 0.534031 0.07959717 :BAN00049: 49 0.464159 0.625423 0.00000000 :BAN00050: 50 0.464159 0.625423 0.00000000 :BAN00051: 51 0.662048 0.781293 0.00000000 :BAN00052: 52 0.678180 0.807558 0.00000000 :BAN00053: 53 0.712898 0.835151 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90425 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50336 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4346 6.1886 0.0270 2.1229 4.3117 0.0000 1.3034 1.2677 1.1721 2.4453 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3709 0.2145 6.1143 0.3391 0.0208 0.2565 :VZZ001: EFG INSIDE SPHERE 1 = 0.765143 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.612010.0155 0.0104 0.5470 1.0650 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5225 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0788 0.1974 1.6002 0.2169 0.0566 0.3255 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.766620 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538128 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9533 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.804797 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4740 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.616068 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.161560395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6602249103 = 26.2431529384 sum_i Sigma_oo(i)*n(i)/2= 82.3534544541 *n/2= 82.3655299394 :EORB -0.691667142454 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379085940 Ry :2S 001: 2S -59.303740708 Ry :2PP001: 2P* -51.005914170 Ry :2P 001: 2P -50.088494720 Ry :3S 001: 3S -5.972436795 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.289 0.000 0.000 -604.289 :1S 002: 1S -860.201166241 Ry :2S 002: 2S -108.334259401 Ry :2PP002: 2P* -96.690718645 Ry :2P 002: 2P -94.003446588 Ry :3S 002: 3S -13.091553878 Ry :3PP002: 3P* -9.180525202 Ry :3P 002: 3P -8.811485345 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 141.255 0.000 0.000 141.255 :1S 003: 1S -1169.979293661 Ry :2S 003: 2S -157.590100044 Ry :2PP003: 2P* -143.328337753 Ry :2P 003: 2P -138.300330167 Ry :3S 003: 3S -23.588794642 Ry :3PP003: 3P* -18.410016344 Ry :3P 003: 3P -17.639248196 Ry :3DD003: 3D* -8.552421492 Ry :3D 003: 3D -8.417925634 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733326201 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950293 0.000000 14883.121599 14889.071892 :RTO002: 2 38.928144 0.000000 34991.546374 35030.474518 :RTO003: 3 135.808273 0.000000 59854.017437 59989.825710 :RTO004: 4 23.398930 0.000000 439.210815 462.609745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178851 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379651 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180691 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380027 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001826 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000343 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0001957 for atom 1 spin 1) 0.0001110 :BIG check (qbig,qrms,qtot) 0.652D-04 0.960D-04 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14904 DISTAN 0.0001400 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001041 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 0.4062 Expected 0.2979 Next 0.9686 All 0.2631 :INFO : Bounds 0.180D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.946 RED 0.406 PRED 0.298 NEXT 0.969 :INFO : DMIXM and Projections 0.103D+00 0.969D+00 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.220D-03 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.761D-03 |PRATT|= 0.502D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1893131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379980 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966843 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.759 0.000 0.000 175.759 partial forces :FOR003: 3.ATOM 2.150 0.000 0.000 2.150 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.759 partial forces :FCA003: 3.ATOM 0.000 0.000 2.150 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.759000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.150000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40746E+00 :EFG001: EFG = 0.74491 *10**21 V / m**2 V20 TOT/SRF= 0.64511 -0.03349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37246 0.00000 0.00000 -0.37246 0.00000 0.00000 0.00000 -0.37246 0.00000 0.00000 -0.37246 0.00000 0.00000 0.00000 0.74491 0.00000 0.00000 0.74491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.80035 *10**21 V / m**2 V20 TOT/SRF= -2.42517 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40018 0.00000 0.00000 1.40018 0.00000 0.00000 0.00000 1.40018 0.00000 0.00000 1.40018 0.00000 0.00000 0.00000 -2.80035 0.00000 0.00000 -2.80035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.83842 *10**21 V / m**2 V20 TOT/SRF= -1.59212 -0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91921 0.00000 0.00000 0.91921 0.00000 0.00000 0.00000 0.91921 0.00000 0.00000 0.91921 0.00000 0.00000 0.00000 -1.83842 0.00000 0.00000 -1.83842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68054 *10**21 V / m**2 V20 TOT/SRF= 1.45539 0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84027 0.00000 0.00000 -0.84027 0.00000 0.00000 0.00000 -0.84027 0.00000 0.00000 -0.84027 0.00000 0.00000 0.00000 1.68054 0.00000 0.00000 1.68054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.000 0.000 0.000 780.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 139.521 0.000 0.000 -139.521 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433311E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433311E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638652E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638652E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171134E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171134E-01 :DEN : DENSITY INTEGRALS = -11403.536129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45198 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21513 -0.45198 -0.76315 v5,v5c,v5x -0.36594 0.32813 -0.69407 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78467 -0.59166 v5,v5c,v5x 0.19301 0.78467 -0.59166 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4840087 -3.4840087 -3.4793004 -3.4793004 -3.4736087 :EIG00006: -3.4725934 -2.0986927 -2.0986260 -2.0977733 -2.0977448 :EIG00011: -2.0976451 -2.0976451 -2.0975912 -2.0975912 -2.0963904 :EIG00016: -2.0963828 -2.0871926 -2.0825926 -1.3187410 -1.2843532 :EIG00021: -0.7668602 -0.7668602 -0.7626446 -0.7591180 -0.7591180 :EIG00026: -0.7488269 -0.4060050 -0.3169353 0.0156979 0.0183529 :EIG00031: 0.0183529 0.0392116 0.1087343 0.1087343 0.1354987 :EIG00036: 0.1760752 0.2071615 0.2071615 0.2521591 0.2773467 :EIG00041: 0.2773467 0.3555465 0.3924687 0.3946905 0.4220407 :EIG00046: 0.4220407 0.4385378 0.5191904 0.6254240 0.6254240 :EIG00051: 0.6770262 0.6781816 0.7128988 0.7231101 0.8581854 :EIG00056: 0.8863973 0.9142004 0.9265437 0.9313592 0.9534144 :EIG00061: 0.9534144 0.9553577 0.9752407 0.9752407 1.0668567 :EIG00066: 1.0668567 1.0899534 1.1743626 1.2648391 1.2648391 :EIG00071: 1.2707973 1.3248545 1.4000408 1.4472251 1.4521546 :EIG00076: 1.4521546 1.4640736 1.4640736 1.5428793 1.6149646 :EIG00081: 1.6231582 1.7366392 1.7366392 1.7551935 1.8074365 :EIG00086: 1.8136711 1.8136711 1.8223022 1.8752431 1.9959507 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200486 0.240726 2.00000000 :BAN00039: 39 0.215348 0.297351 2.00000000 :BAN00040: 40 0.234248 0.297351 2.00000000 :BAN00041: 41 0.266949 0.324143 2.00000000 :BAN00042: 42 0.297976 0.357221 2.00000000 :BAN00043: 43 0.304788 0.394689 2.00000000 :BAN00044: 44 0.304788 0.399325 2.00000000 :BAN00045: 45 0.357154 0.422219 1.93196916 :BAN00046: 46 0.358375 0.422219 1.90231113 :BAN00047: 47 0.378818 0.521183 0.08611510 :BAN00048: 48 0.378818 0.534031 0.07960461 :BAN00049: 49 0.464158 0.625424 0.00000000 :BAN00050: 50 0.464158 0.625424 0.00000000 :BAN00051: 51 0.662049 0.781293 0.00000000 :BAN00052: 52 0.678182 0.807558 0.00000000 :BAN00053: 53 0.712899 0.835152 0.00000000 Energy to separate low and high energystates: -0.04886 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90425 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50319 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4345 6.1894 0.0270 2.1228 4.3116 0.0000 1.3040 1.2690 1.1720 2.4444 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2145 6.1151 0.3390 0.0208 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.809719 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1785 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5225 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5997 0.2167 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.761817 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810305 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496648 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616565 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163966610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379145921 Ry :2S 001: 2S -59.303773317 Ry :2PP001: 2P* -51.005950486 Ry :2P 001: 2P -50.088530703 Ry :3S 001: 3S -5.972440410 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.258 0.000 0.000 -604.258 :1S 002: 1S -860.201155067 Ry :2S 002: 2S -108.334250649 Ry :2PP002: 2P* -96.690709410 Ry :2P 002: 2P -94.003437416 Ry :3S 002: 3S -13.091550841 Ry :3PP002: 3P* -9.180522165 Ry :3P 002: 3P -8.811482390 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 141.613 0.000 0.000 141.613 :1S 003: 1S -1169.979295634 Ry :2S 003: 2S -157.590102011 Ry :2PP003: 2P* -143.328339712 Ry :2P 003: 2P -138.300332127 Ry :3S 003: 3S -23.588796620 Ry :3PP003: 3P* -18.410018316 Ry :3P 003: 3P -17.639250162 Ry :3DD003: 3D* -8.552423444 Ry :3D 003: 3D -8.417927584 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733325329 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950586 0.000000 14883.122349 14889.072936 :RTO002: 2 38.924591 0.000000 34991.546489 35030.471080 :RTO003: 3 135.807606 0.000000 59854.017253 59989.824859 :RTO004: 4 23.398894 0.000000 439.210821 462.609715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0531934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379486 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1893131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8180627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379980 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0006336 for atom 1 spin 1) 0.0003320 :BIG check (qbig,qrms,qtot) 0.211D-03 0.313D-03 0.332D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14913 DISTAN 0.0002100 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001998 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 1.7222 Expected 0.9686 Next 0.5136 All 1.8493 :INFO : Bounds 0.558D-01 0.200D+00 0.195D+00 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.816 RED 1.722 PRED 0.969 NEXT 0.514 :INFO : DMIXM and Projections 0.558D-01 0.514D+00 :DIRP : |BROYD|= 0.396D-03 |PRATT|= 0.173D-03 ANGLE= 151.4 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.499D-03 ANGLE= 136.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1892271 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380043 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721546 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.742 0.000 0.000 175.742 partial forces :FOR003: 3.ATOM 2.092 0.000 0.000 2.092 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.742 partial forces :FCA003: 3.ATOM 0.000 0.000 2.092 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.742000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.092000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40742E+00 :EFG001: EFG = 0.74433 *10**21 V / m**2 V20 TOT/SRF= 0.64461 -0.03355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37216 0.00000 0.00000 -0.37216 0.00000 0.00000 0.00000 -0.37216 0.00000 0.00000 -0.37216 0.00000 0.00000 0.00000 0.74433 0.00000 0.00000 0.74433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.80542 *10**21 V / m**2 V20 TOT/SRF= -2.42957 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.40271 0.00000 0.00000 1.40271 0.00000 0.00000 0.00000 1.40271 0.00000 0.00000 1.40271 0.00000 0.00000 0.00000 -2.80542 0.00000 0.00000 -2.80542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.83932 *10**21 V / m**2 V20 TOT/SRF= -1.59290 -0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91966 0.00000 0.00000 0.91966 0.00000 0.00000 0.00000 0.91966 0.00000 0.00000 0.91966 0.00000 0.00000 0.00000 -1.83932 0.00000 0.00000 -1.83932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54440E+00 :EFG004: EFG = 1.68058 *10**21 V / m**2 V20 TOT/SRF= 1.45542 0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 -0.84029 0.00000 0.00000 -0.84029 0.00000 0.00000 0.00000 1.68058 0.00000 0.00000 1.68058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.200 0.000 0.000 780.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 138.925 0.000 0.000 -138.925 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4051163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3432028E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171139E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171139E-01 :DEN : DENSITY INTEGRALS = -11403.537650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45203 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21517 -0.45203 -0.76313 v5,v5c,v5x -0.36592 0.32814 -0.69406 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78466 -0.59165 v5,v5c,v5x 0.19301 0.78466 -0.59165 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4840317 -3.4840317 -3.4793233 -3.4793233 -3.4736111 :EIG00006: -3.4725957 -2.0986842 -2.0986175 -2.0977648 -2.0977363 :EIG00011: -2.0976354 -2.0976354 -2.0975815 -2.0975815 -2.0963800 :EIG00016: -2.0963725 -2.0871841 -2.0825841 -1.3187306 -1.2843427 :EIG00021: -0.7668513 -0.7668513 -0.7626380 -0.7591091 -0.7591091 :EIG00026: -0.7488206 -0.4060171 -0.3169395 0.0157059 0.0183628 :EIG00031: 0.0183628 0.0392223 0.1087442 0.1087442 0.1354887 :EIG00036: 0.1760543 0.2071472 0.2071472 0.2521272 0.2773328 :EIG00041: 0.2773328 0.3555362 0.3924635 0.3946598 0.4220250 :EIG00046: 0.4220250 0.4385093 0.5191879 0.6254210 0.6254210 :EIG00051: 0.6770264 0.6781777 0.7129010 0.7230930 0.8581883 :EIG00056: 0.8864061 0.9142069 0.9265523 0.9313481 0.9534074 :EIG00061: 0.9534074 0.9553590 0.9752407 0.9752407 1.0668584 :EIG00066: 1.0668584 1.0899521 1.1743575 1.2648382 1.2648382 :EIG00071: 1.2707950 1.3248571 1.4000308 1.4472163 1.4521415 :EIG00076: 1.4521415 1.4640750 1.4640750 1.5428629 1.6149592 :EIG00081: 1.6231516 1.7366345 1.7366345 1.7551933 1.8074340 :EIG00086: 1.8136678 1.8136678 1.8223036 1.8752387 1.9959487 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200468 0.240714 2.00000000 :BAN00039: 39 0.215334 0.297331 2.00000000 :BAN00040: 40 0.234234 0.297331 2.00000000 :BAN00041: 41 0.266934 0.324118 2.00000000 :BAN00042: 42 0.297954 0.357210 2.00000000 :BAN00043: 43 0.304783 0.394658 2.00000000 :BAN00044: 44 0.304783 0.399321 2.00000000 :BAN00045: 45 0.357142 0.422204 1.93197265 :BAN00046: 46 0.358363 0.422204 1.90231372 :BAN00047: 47 0.378802 0.521176 0.08610443 :BAN00048: 48 0.378802 0.534024 0.07960315 :BAN00049: 49 0.464138 0.625421 0.00000000 :BAN00050: 50 0.464138 0.625421 0.00000000 :BAN00051: 51 0.662053 0.781290 0.00000000 :BAN00052: 52 0.678178 0.807555 0.00000000 :BAN00053: 53 0.712901 0.835147 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90423 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50317 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054196 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4345 6.1895 0.0270 2.1228 4.3116 0.0000 1.3040 1.2691 1.1720 2.4443 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0899 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1844 0.3707 0.2145 6.1152 0.3389 0.0208 0.2563 :VZZ001: EFG INSIDE SPHERE 1 = 0.815685 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1785 1.611510.0155 0.0104 0.5468 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0998 -0.3334 0.0118 -0.5224 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1970 1.5996 0.2167 0.0566 0.3254 0.0100 0.3382 :VZZ002: EFG INSIDE SPHERE 2 = -2.760849 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538101 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810092 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496642 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616624 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164112496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379073383 Ry :2S 001: 2S -59.303736826 Ry :2PP001: 2P* -51.005908819 Ry :2P 001: 2P -50.088489506 Ry :3S 001: 3S -5.972454939 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.325 0.000 0.000 -604.325 :1S 002: 1S -860.201153756 Ry :2S 002: 2S -108.334248621 Ry :2PP002: 2P* -96.690707769 Ry :2P 002: 2P -94.003435727 Ry :3S 002: 3S -13.091540830 Ry :3PP002: 3P* -9.180512210 Ry :3P 002: 3P -8.811472334 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 141.094 0.000 0.000 141.094 :1S 003: 1S -1169.979286770 Ry :2S 003: 2S -157.590093032 Ry :2PP003: 2P* -143.328330775 Ry :2P 003: 2P -138.300323184 Ry :3S 003: 3S -23.588787235 Ry :3PP003: 3P* -18.410008944 Ry :3P 003: 3P -17.639240791 Ry :3DD003: 3D* -8.552414111 Ry :3D 003: 3D -8.417918251 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733309927 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950813 0.000000 14883.121157 14889.071970 :RTO002: 2 38.924334 0.000000 34991.546192 35030.470525 :RTO003: 3 135.807478 0.000000 59854.017653 59989.825132 :RTO004: 4 23.398876 0.000000 439.210807 462.609683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1857613 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0533090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173357 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379388 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1892271 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8181188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5380043 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007587 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007194 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000562 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000429 :DIS : CHARGE DISTANCE ( 0.0007587 for atom 1 spin 1) 0.0003943 :BIG check (qbig,qrms,qtot) 0.253D-03 0.371D-03 0.394D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14894 DISTAN 0.0002430 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0002319 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 1.1590 Expected 0.5136 Next 0.1757 All 1.1603 :INFO : Bounds 0.481D-01 0.200D+00 0.569D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.699 RED 1.159 PRED 0.514 NEXT 0.176 :INFO : DMIXM and Projections 0.481D-01 0.176D+00 :DIRP : |BROYD|= 0.175D-02 |PRATT|= 0.167D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.339D-02 |PRATT|= 0.497D-03 ANGLE= 40.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379694 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721568 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.875 0.000 0.000 175.875 partial forces :FOR003: 3.ATOM 2.169 0.000 0.000 2.169 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.875 partial forces :FCA003: 3.ATOM 0.000 0.000 2.169 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.875000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 2.169000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40754E+00 :EFG001: EFG = 0.72418 *10**21 V / m**2 V20 TOT/SRF= 0.62715 -0.03332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36209 0.00000 0.00000 -0.36209 0.00000 0.00000 0.00000 -0.36209 0.00000 0.00000 -0.36209 0.00000 0.00000 0.00000 0.72418 0.00000 0.00000 0.72418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.79634 *10**21 V / m**2 V20 TOT/SRF= -2.42170 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39817 0.00000 0.00000 1.39817 0.00000 0.00000 0.00000 1.39817 0.00000 0.00000 1.39817 0.00000 0.00000 0.00000 -2.79634 0.00000 0.00000 -2.79634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.83309 *10**21 V / m**2 V20 TOT/SRF= -1.58750 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91654 0.00000 0.00000 0.91654 0.00000 0.00000 0.00000 0.91654 0.00000 0.00000 0.91654 0.00000 0.00000 0.00000 -1.83309 0.00000 0.00000 -1.83309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68030 *10**21 V / m**2 V20 TOT/SRF= 1.45518 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68030 0.00000 0.00000 1.68030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.106 0.000 0.000 779.106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.249 0.000 0.000 -143.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4044968E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4044968E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638248E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638248E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171144E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171144E-01 :DEN : DENSITY INTEGRALS = -11403.532091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45189 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21509 -0.45189 -0.76320 v5,v5c,v5x -0.36596 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4840018 -3.4840018 -3.4792938 -3.4792938 -3.4735911 :EIG00006: -3.4725758 -2.0987228 -2.0986561 -2.0978032 -2.0977747 :EIG00011: -2.0976758 -2.0976758 -2.0976219 -2.0976219 -2.0964217 :EIG00016: -2.0964142 -2.0871970 -2.0825974 -1.3187309 -1.2843422 :EIG00021: -0.7668637 -0.7668637 -0.7626457 -0.7591221 -0.7591221 :EIG00026: -0.7488269 -0.4059846 -0.3169315 0.0157086 0.0183646 :EIG00031: 0.0183646 0.0392197 0.1087464 0.1087464 0.1355200 :EIG00036: 0.1761025 0.2071839 0.2071839 0.2521946 0.2773685 :EIG00041: 0.2773685 0.3555680 0.3924806 0.3947101 0.4220652 :EIG00046: 0.4220652 0.4385593 0.5191960 0.6254243 0.6254243 :EIG00051: 0.6770341 0.6781960 0.7129004 0.7231266 0.8581902 :EIG00056: 0.8863954 0.9141979 0.9265388 0.9313868 0.9534329 :EIG00061: 0.9534329 0.9553767 0.9752485 0.9752485 1.0668599 :EIG00066: 1.0668599 1.0899639 1.1743844 1.2648503 1.2648503 :EIG00071: 1.2708044 1.3248623 1.4000574 1.4472422 1.4521858 :EIG00076: 1.4521858 1.4640840 1.4640840 1.5429112 1.6149824 :EIG00081: 1.6231876 1.7366577 1.7366577 1.7552103 1.8074543 :EIG00086: 1.8136856 1.8136856 1.8223110 1.8752541 1.9959714 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200512 0.240739 2.00000000 :BAN00039: 39 0.215370 0.297388 2.00000000 :BAN00040: 40 0.234269 0.297388 2.00000000 :BAN00041: 41 0.266970 0.324173 2.00000000 :BAN00042: 42 0.298008 0.357243 2.00000000 :BAN00043: 43 0.304795 0.394708 2.00000000 :BAN00044: 44 0.304795 0.399336 2.00000000 :BAN00045: 45 0.357175 0.422244 1.93193897 :BAN00046: 46 0.358393 0.422244 1.90228181 :BAN00047: 47 0.378840 0.521190 0.08613838 :BAN00048: 48 0.378840 0.534039 0.07962437 :BAN00049: 49 0.464181 0.625424 0.00000000 :BAN00050: 50 0.464181 0.625424 0.00000000 :BAN00051: 51 0.662048 0.781303 0.00000000 :BAN00052: 52 0.678196 0.807568 0.00000000 :BAN00053: 53 0.712900 0.835165 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053958 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1893 0.0270 2.1228 4.3116 0.0000 1.3040 1.2690 1.1720 2.4443 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3764 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2145 6.1150 0.3390 0.0208 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.813809 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818294 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3333 0.0118 -0.5226 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2168 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.762815 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2657 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810583 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496649 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616769 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163733640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379390635 Ry :2S 001: 2S -59.303901289 Ry :2PP001: 2P* -51.006094713 Ry :2P 001: 2P -50.088673463 Ry :3S 001: 3S -5.972433740 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.812 0.000 0.000 -603.812 :1S 002: 1S -860.201147985 Ry :2S 002: 2S -108.334252336 Ry :2PP002: 2P* -96.690708834 Ry :2P 002: 2P -94.003437128 Ry :3S 002: 3S -13.091583463 Ry :3PP002: 3P* -9.180554492 Ry :3P 002: 3P -8.811515053 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.813 0.000 0.000 144.813 :1S 003: 1S -1169.979304857 Ry :2S 003: 2S -157.590111468 Ry :2PP003: 2P* -143.328349056 Ry :2P 003: 2P -138.300341485 Ry :3S 003: 3S -23.588806728 Ry :3PP003: 3P* -18.410028381 Ry :3P 003: 3P -17.639260196 Ry :3DD003: 3D* -8.552433361 Ry :3D 003: 3D -8.417937493 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733335546 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950150 0.000000 14883.125685 14889.075835 :RTO002: 2 38.925372 0.000000 34991.547084 35030.472456 :RTO003: 3 135.807914 0.000000 59854.015675 59989.823589 :RTO004: 4 23.398949 0.000000 439.210883 462.609832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174849 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379619 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8179150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379694 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004334 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003978 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000165 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0004334 for atom 1 spin 1) 0.0002156 :BIG check (qbig,qrms,qtot) 0.144D-03 0.208D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15034 DISTAN 0.0001484 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001477 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.6240 Expected 0.1757 Next 0.2623 All 0.6341 :INFO : Bounds 0.759D-01 0.200D+00 0.381D+00 0.759D-01 :DIRM : MEMORY 8/8 RESCALE 3.601 RED 0.624 PRED 0.176 NEXT 0.262 :INFO : DMIXM and Projections 0.759D-01 0.262D+00 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.157D-03 ANGLE= 65.7 DEGREES :DIRB : |BROYD|= 0.410D-03 |PRATT|= 0.495D-03 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178943 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379678 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721540 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.294 0.000 0.000 175.294 partial forces :FOR003: 3.ATOM 1.564 0.000 0.000 1.564 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.294 partial forces :FCA003: 3.ATOM 0.000 0.000 1.564 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.564000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40754E+00 :EFG001: EFG = 0.72351 *10**21 V / m**2 V20 TOT/SRF= 0.62658 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36176 0.00000 0.00000 -0.36176 0.00000 0.00000 0.00000 -0.36176 0.00000 0.00000 -0.36176 0.00000 0.00000 0.00000 0.72351 0.00000 0.00000 0.72351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19935E+00 :EFG002: EFG = -2.79516 *10**21 V / m**2 V20 TOT/SRF= -2.42068 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39758 0.00000 0.00000 1.39758 0.00000 0.00000 0.00000 1.39758 0.00000 0.00000 1.39758 0.00000 0.00000 0.00000 -2.79516 0.00000 0.00000 -2.79516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.83273 *10**21 V / m**2 V20 TOT/SRF= -1.58719 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91636 0.00000 0.00000 0.91636 0.00000 0.00000 0.00000 0.91636 0.00000 0.00000 0.91636 0.00000 0.00000 0.00000 -1.83273 0.00000 0.00000 -1.83273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68028 *10**21 V / m**2 V20 TOT/SRF= 1.45516 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68028 0.00000 0.00000 1.68028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.319 0.000 0.000 779.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.545 0.000 0.000 -143.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4044494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4044494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638205E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171145E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171145E-01 :DEN : DENSITY INTEGRALS = -11403.531923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45189 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21510 -0.45189 -0.76321 v5,v5c,v5x -0.36595 0.32814 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59168 v5,v5c,v5x 0.19305 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4840036 -3.4840036 -3.4792956 -3.4792956 -3.4735972 :EIG00006: -3.4725819 -2.0987320 -2.0986654 -2.0978124 -2.0977839 :EIG00011: -2.0976853 -2.0976853 -2.0976314 -2.0976314 -2.0964313 :EIG00016: -2.0964238 -2.0871917 -2.0825922 -1.3187231 -1.2843342 :EIG00021: -0.7668584 -0.7668584 -0.7626406 -0.7591169 -0.7591169 :EIG00026: -0.7488217 -0.4059882 -0.3169354 0.0157152 0.0183723 :EIG00031: 0.0183723 0.0392271 0.1087542 0.1087542 0.1355186 :EIG00036: 0.1761021 0.2071803 0.2071803 0.2521937 0.2773649 :EIG00041: 0.2773649 0.3555639 0.3924776 0.3947092 0.4220620 :EIG00046: 0.4220620 0.4385584 0.5191965 0.6254211 0.6254211 :EIG00051: 0.6770355 0.6781969 0.7129019 0.7231258 0.8581932 :EIG00056: 0.8864002 0.9142002 0.9265429 0.9313870 0.9534347 :EIG00061: 0.9534347 0.9553809 0.9752513 0.9752513 1.0668621 :EIG00066: 1.0668621 1.0899648 1.1743879 1.2648523 1.2648523 :EIG00071: 1.2708044 1.3248659 1.4000568 1.4472409 1.4521871 :EIG00076: 1.4521871 1.4640866 1.4640866 1.5429100 1.6149844 :EIG00081: 1.6231912 1.7366600 1.7366600 1.7552146 1.8074572 :EIG00086: 1.8136868 1.8136868 1.8223136 1.8752537 1.9959748 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200510 0.240737 2.00000000 :BAN00039: 39 0.215366 0.297387 2.00000000 :BAN00040: 40 0.234267 0.297387 2.00000000 :BAN00041: 41 0.266967 0.324171 2.00000000 :BAN00042: 42 0.298005 0.357239 2.00000000 :BAN00043: 43 0.304793 0.394707 2.00000000 :BAN00044: 44 0.304793 0.399333 2.00000000 :BAN00045: 45 0.357171 0.422241 1.93194621 :BAN00046: 46 0.358389 0.422241 1.90228983 :BAN00047: 47 0.378836 0.521188 0.08614106 :BAN00048: 48 0.378836 0.534038 0.07962290 :BAN00049: 49 0.464179 0.625421 0.00000000 :BAN00050: 50 0.464179 0.625421 0.00000000 :BAN00051: 51 0.662051 0.781304 0.00000000 :BAN00052: 52 0.678197 0.807568 0.00000000 :BAN00053: 53 0.712902 0.835167 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1893 0.0270 2.1228 4.3116 0.0000 1.3040 1.2690 1.1720 2.4443 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2145 6.1151 0.3390 0.0208 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.812369 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2168 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.762811 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2657 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810576 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496645 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616832 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163830908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379398403 Ry :2S 001: 2S -59.303906067 Ry :2PP001: 2P* -51.006099907 Ry :2P 001: 2P -50.088678619 Ry :3S 001: 3S -5.972437032 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 603.947 0.000 0.000 -603.947 :1S 002: 1S -860.201155833 Ry :2S 002: 2S -108.334260115 Ry :2PP002: 2P* -96.690716532 Ry :2P 002: 2P -94.003444836 Ry :3S 002: 3S -13.091593197 Ry :3PP002: 3P* -9.180564187 Ry :3P 002: 3P -8.811524764 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 145.057 0.000 0.000 145.057 :1S 003: 1S -1169.979298342 Ry :2S 003: 2S -157.590105218 Ry :2PP003: 2P* -143.328342751 Ry :2P 003: 2P -138.300335188 Ry :3S 003: 3S -23.588801061 Ry :3PP003: 3P* -18.410022706 Ry :3P 003: 3P -17.639254532 Ry :3DD003: 3D* -8.552427670 Ry :3D 003: 3D -8.417931806 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733328990 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950151 0.000000 14883.125695 14889.075846 :RTO002: 2 38.925543 0.000000 34991.547126 35030.472670 :RTO003: 3 135.807878 0.000000 59854.015454 59989.823332 :RTO004: 4 23.398948 0.000000 439.210889 462.609837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8174947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379583 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178943 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379678 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003711 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000157 :DIS : CHARGE DISTANCE ( 0.0004444 for atom 1 spin 1) 0.0002117 :BIG check (qbig,qrms,qtot) 0.148D-03 0.205D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15051 DISTAN 0.0001431 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001409 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 0.9591 Expected 0.2623 Next 0.2419 All 0.9551 :INFO : Bounds 0.794D-01 0.200D+00 0.413D+00 0.794D-01 :DIRM : MEMORY 8/8 RESCALE 3.509 RED 0.959 PRED 0.262 NEXT 0.242 :INFO : DMIXM and Projections 0.794D-01 0.242D+00 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.154D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.702D-03 |PRATT|= 0.494D-03 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525921 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379679 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966617 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.372 0.000 0.000 175.372 partial forces :FOR003: 3.ATOM 1.512 0.000 0.000 1.512 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.372 partial forces :FCA003: 3.ATOM 0.000 0.000 1.512 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.512000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40754E+00 :EFG001: EFG = 0.72496 *10**21 V / m**2 V20 TOT/SRF= 0.62783 -0.03331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36248 0.00000 0.00000 -0.36248 0.00000 0.00000 0.00000 -0.36248 0.00000 0.00000 -0.36248 0.00000 0.00000 0.00000 0.72496 0.00000 0.00000 0.72496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.79400 *10**21 V / m**2 V20 TOT/SRF= -2.41967 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39700 0.00000 0.00000 1.39700 0.00000 0.00000 0.00000 1.39700 0.00000 0.00000 1.39700 0.00000 0.00000 0.00000 -2.79400 0.00000 0.00000 -2.79400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.83287 *10**21 V / m**2 V20 TOT/SRF= -1.58731 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91643 0.00000 0.00000 0.91643 0.00000 0.00000 0.00000 0.91643 0.00000 0.00000 0.91643 0.00000 0.00000 0.00000 -1.83287 0.00000 0.00000 -1.83287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54443E+00 :EFG004: EFG = 1.68027 *10**21 V / m**2 V20 TOT/SRF= 1.45516 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68027 0.00000 0.00000 1.68027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.942 0.000 0.000 779.942 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 143.272 0.000 0.000 -143.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4044489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4044489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434027E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638136E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638136E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171146E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171146E-01 :DEN : DENSITY INTEGRALS = -11403.531899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45189 0.32814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21510 -0.45189 -0.76321 v5,v5c,v5x -0.36595 0.32814 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19305 0.78473 -0.59169 v5,v5c,v5x 0.19305 0.78473 -0.59169 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839980 -3.4839980 -3.4792900 -3.4792900 -3.4735991 :EIG00006: -3.4725839 -2.0987432 -2.0986766 -2.0978237 -2.0977951 :EIG00011: -2.0976969 -2.0976969 -2.0976430 -2.0976430 -2.0964430 :EIG00016: -2.0964354 -2.0871866 -2.0825871 -1.3187182 -1.2843293 :EIG00021: -0.7668537 -0.7668537 -0.7626355 -0.7591121 -0.7591121 :EIG00026: -0.7488168 -0.4059936 -0.3169406 0.0157192 0.0183771 :EIG00031: 0.0183771 0.0392318 0.1087591 0.1087591 0.1355177 :EIG00036: 0.1761035 0.2071786 0.2071786 0.2521974 0.2773618 :EIG00041: 0.2773618 0.3555641 0.3924783 0.3947149 0.4220616 :EIG00046: 0.4220616 0.4385639 0.5191976 0.6254200 0.6254200 :EIG00051: 0.6770378 0.6781967 0.7129045 0.7231269 0.8581957 :EIG00056: 0.8864042 0.9142027 0.9265468 0.9313873 0.9534360 :EIG00061: 0.9534360 0.9553827 0.9752537 0.9752537 1.0668644 :EIG00066: 1.0668644 1.0899659 1.1743900 1.2648535 1.2648535 :EIG00071: 1.2708050 1.3248693 1.4000562 1.4472390 1.4521879 :EIG00076: 1.4521879 1.4640881 1.4640881 1.5429072 1.6149869 :EIG00081: 1.6231925 1.7366617 1.7366617 1.7552170 1.8074584 :EIG00086: 1.8136871 1.8136871 1.8223160 1.8752541 1.9959769 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200509 0.240735 2.00000000 :BAN00039: 39 0.215365 0.297385 2.00000000 :BAN00040: 40 0.234267 0.297385 2.00000000 :BAN00041: 41 0.266965 0.324173 2.00000000 :BAN00042: 42 0.298006 0.357239 2.00000000 :BAN00043: 43 0.304793 0.394713 2.00000000 :BAN00044: 44 0.304793 0.399334 2.00000000 :BAN00045: 45 0.357172 0.422240 1.93194916 :BAN00046: 46 0.358390 0.422240 1.90229386 :BAN00047: 47 0.378836 0.521189 0.08613855 :BAN00048: 48 0.378836 0.534039 0.07961843 :BAN00049: 49 0.464181 0.625420 0.00000000 :BAN00050: 50 0.464181 0.625420 0.00000000 :BAN00051: 51 0.662054 0.781305 0.00000000 :BAN00052: 52 0.678197 0.807569 0.00000000 :BAN00053: 53 0.712905 0.835169 0.00000000 Energy to separate low and high energystates: -0.04883 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1893 0.0270 2.1228 4.3116 0.0000 1.3040 1.2689 1.1720 2.4444 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2145 6.1150 0.3390 0.0208 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.809849 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2168 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.762930 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2657 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810516 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496644 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616839 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163887335 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379399063 Ry :2S 001: 2S -59.303904110 Ry :2PP001: 2P* -51.006098307 Ry :2P 001: 2P -50.088676988 Ry :3S 001: 3S -5.972433717 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.336 0.000 0.000 -604.336 :1S 002: 1S -860.201168955 Ry :2S 002: 2S -108.334271627 Ry :2PP002: 2P* -96.690728221 Ry :2P 002: 2P -94.003456500 Ry :3S 002: 3S -13.091604945 Ry :3PP002: 3P* -9.180575926 Ry :3P 002: 3P -8.811536509 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.812 0.000 0.000 144.812 :1S 003: 1S -1169.979290103 Ry :2S 003: 2S -157.590097450 Ry :2PP003: 2P* -143.328334892 Ry :2P 003: 2P -138.300327345 Ry :3S 003: 3S -23.588794393 Ry :3PP003: 3P* -18.410016028 Ry :3P 003: 3P -17.639247882 Ry :3DD003: 3D* -8.552420979 Ry :3D 003: 3D -8.417925125 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733322596 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950143 0.000000 14883.125655 14889.075797 :RTO002: 2 38.925765 0.000000 34991.547271 35030.473036 :RTO003: 3 135.807819 0.000000 59854.015251 59989.823070 :RTO004: 4 23.398940 0.000000 439.210889 462.609829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379555 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0525921 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379679 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966617 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004389 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003261 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000139 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0004389 for atom 1 spin 1) 0.0001981 :BIG check (qbig,qrms,qtot) 0.146D-03 0.193D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15057 DISTAN 0.0001282 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001255 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.8932 Expected 0.2419 Next 0.0413 All 0.8910 :INFO : Bounds 0.892D-01 0.200D+00 0.242D+01 0.892D-01 :DIRM : MEMORY 8/8 RESCALE 3.422 RED 0.893 PRED 0.242 NEXT 0.041 :INFO : DMIXM and Projections 0.892D-01 0.413D-01 :DIRP : |BROYD|= 0.350D-03 |PRATT|= 0.151D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.493D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526248 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178570 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721545 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.606 0.000 0.000 175.606 partial forces :FOR003: 3.ATOM 1.540 0.000 0.000 1.540 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.606 partial forces :FCA003: 3.ATOM 0.000 0.000 1.540 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.606000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.540000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40753E+00 :EFG001: EFG = 0.72636 *10**21 V / m**2 V20 TOT/SRF= 0.62905 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36318 0.00000 0.00000 -0.36318 0.00000 0.00000 0.00000 -0.36318 0.00000 0.00000 -0.36318 0.00000 0.00000 0.00000 0.72636 0.00000 0.00000 0.72636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19933E+00 :EFG002: EFG = -2.79646 *10**21 V / m**2 V20 TOT/SRF= -2.42181 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39823 0.00000 0.00000 1.39823 0.00000 0.00000 0.00000 1.39823 0.00000 0.00000 1.39823 0.00000 0.00000 0.00000 -2.79646 0.00000 0.00000 -2.79646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.83370 *10**21 V / m**2 V20 TOT/SRF= -1.58803 -0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91685 0.00000 0.00000 0.91685 0.00000 0.00000 0.00000 0.91685 0.00000 0.00000 0.91685 0.00000 0.00000 0.00000 -1.83370 0.00000 0.00000 -1.83370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68028 *10**21 V / m**2 V20 TOT/SRF= 1.45516 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68028 0.00000 0.00000 1.68028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.083 0.000 0.000 781.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.003 0.000 0.000 -142.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433973E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638019E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638019E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171151E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171151E-01 :DEN : DENSITY INTEGRALS = -11403.531629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45190 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21510 -0.45190 -0.76321 v5,v5c,v5x -0.36596 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59168 v5,v5c,v5x 0.19304 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839925 -3.4839925 -3.4792844 -3.4792844 -3.4735889 :EIG00006: -3.4725737 -2.0987499 -2.0986832 -2.0978305 -2.0978019 :EIG00011: -2.0977031 -2.0977031 -2.0976492 -2.0976492 -2.0964491 :EIG00016: -2.0964415 -2.0871852 -2.0825855 -1.3187214 -1.2843328 :EIG00021: -0.7668530 -0.7668530 -0.7626339 -0.7591112 -0.7591112 :EIG00026: -0.7488155 -0.4060001 -0.3169449 0.0157159 0.0183735 :EIG00031: 0.0183735 0.0392289 0.1087556 0.1087556 0.1355186 :EIG00036: 0.1761020 0.2071805 0.2071805 0.2521986 0.2773603 :EIG00041: 0.2773603 0.3555741 0.3924874 0.3947182 0.4220651 :EIG00046: 0.4220651 0.4385678 0.5191986 0.6254228 0.6254228 :EIG00051: 0.6770413 0.6781945 0.7129093 0.7231252 0.8581951 :EIG00056: 0.8864047 0.9142055 0.9265485 0.9313874 0.9534348 :EIG00061: 0.9534348 0.9553792 0.9752539 0.9752539 1.0668656 :EIG00066: 1.0668656 1.0899679 1.1743868 1.2648522 1.2648522 :EIG00071: 1.2708075 1.3248709 1.4000543 1.4472367 1.4521862 :EIG00076: 1.4521862 1.4640866 1.4640866 1.5429012 1.6149891 :EIG00081: 1.6231883 1.7366612 1.7366612 1.7552130 1.8074552 :EIG00086: 1.8136852 1.8136852 1.8223176 1.8752567 1.9959757 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200508 0.240735 2.00000000 :BAN00039: 39 0.215366 0.297383 2.00000000 :BAN00040: 40 0.234268 0.297383 2.00000000 :BAN00041: 41 0.266964 0.324177 2.00000000 :BAN00042: 42 0.298010 0.357249 2.00000000 :BAN00043: 43 0.304797 0.394716 2.00000000 :BAN00044: 44 0.304797 0.399343 2.00000000 :BAN00045: 45 0.357179 0.422244 1.93194703 :BAN00046: 46 0.358396 0.422244 1.90229510 :BAN00047: 47 0.378843 0.521193 0.08613580 :BAN00048: 48 0.378843 0.534040 0.07962235 :BAN00049: 49 0.464186 0.625423 0.00000000 :BAN00050: 50 0.464186 0.625423 0.00000000 :BAN00051: 51 0.662057 0.781304 0.00000000 :BAN00052: 52 0.678195 0.807567 0.00000000 :BAN00053: 53 0.712909 0.835170 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1892 0.0270 2.1228 4.3116 0.0000 1.3040 1.2690 1.1720 2.4443 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2145 6.1150 0.3390 0.0208 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.811017 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5225 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2168 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.762814 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810315 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496644 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616743 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163931588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379419184 Ry :2S 001: 2S -59.303912209 Ry :2PP001: 2P* -51.006108054 Ry :2P 001: 2P -50.088686587 Ry :3S 001: 3S -5.972426402 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.046 0.000 0.000 -605.046 :1S 002: 1S -860.201180594 Ry :2S 002: 2S -108.334280146 Ry :2PP002: 2P* -96.690737219 Ry :2P 002: 2P -94.003465436 Ry :3S 002: 3S -13.091611247 Ry :3PP002: 3P* -9.180582294 Ry :3P 002: 3P -8.811542884 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.721 0.000 0.000 143.721 :1S 003: 1S -1169.979283967 Ry :2S 003: 2S -157.590091877 Ry :2PP003: 2P* -143.328329217 Ry :2P 003: 2P -138.300321688 Ry :3S 003: 3S -23.588790218 Ry :3PP003: 3P* -18.410011845 Ry :3P 003: 3P -17.639243741 Ry :3DD003: 3D* -8.552416796 Ry :3D 003: 3D -8.417920958 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733319692 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950120 0.000000 14883.125901 14889.076021 :RTO002: 2 38.925934 0.000000 34991.547611 35030.473545 :RTO003: 3 135.807753 0.000000 59854.015180 59989.822932 :RTO004: 4 23.398920 0.000000 439.210879 462.609799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530169 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175454 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379557 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526248 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178570 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0004064 for atom 1 spin 1) 0.0001797 :BIG check (qbig,qrms,qtot) 0.135D-03 0.176D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15038 DISTAN 0.0001053 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001071 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 0.8378 Expected 0.0413 Next 0.0379 All 0.8508 :INFO : Bounds 0.105D+00 0.200D+00 0.264D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.349 RED 0.838 PRED 0.041 NEXT 0.038 :INFO : DMIXM and Projections 0.105D+00 0.379D-01 :DIRP : |BROYD|= 0.441D-04 |PRATT|= 0.143D-03 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.492D-03 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526297 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721532 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.037 0.000 0.000 176.037 partial forces :FOR003: 3.ATOM 1.718 0.000 0.000 1.718 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.037 partial forces :FCA003: 3.ATOM 0.000 0.000 1.718 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.037000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.718000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40753E+00 :EFG001: EFG = 0.72711 *10**21 V / m**2 V20 TOT/SRF= 0.62969 -0.03336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36355 0.00000 0.00000 -0.36355 0.00000 0.00000 0.00000 -0.36355 0.00000 0.00000 -0.36355 0.00000 0.00000 0.00000 0.72711 0.00000 0.00000 0.72711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.79651 *10**21 V / m**2 V20 TOT/SRF= -2.42185 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39826 0.00000 0.00000 1.39826 0.00000 0.00000 0.00000 1.39826 0.00000 0.00000 1.39826 0.00000 0.00000 0.00000 -2.79651 0.00000 0.00000 -2.79651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10443E+00 :EFG003: EFG = -1.83380 *10**21 V / m**2 V20 TOT/SRF= -1.58812 -0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91690 0.00000 0.00000 0.91690 0.00000 0.00000 0.00000 0.91690 0.00000 0.00000 0.91690 0.00000 0.00000 0.00000 -1.83380 0.00000 0.00000 -1.83380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54442E+00 :EFG004: EFG = 1.68027 *10**21 V / m**2 V20 TOT/SRF= 1.45516 0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 -0.84014 0.00000 0.00000 -0.84014 0.00000 0.00000 0.00000 1.68027 0.00000 0.00000 1.68027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 781.041 0.000 0.000 781.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 141.974 0.000 0.000 -141.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4045873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433989E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3433989E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638011E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638011E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171150E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171150E-01 :DEN : DENSITY INTEGRALS = -11403.531411 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45189 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21510 -0.45189 -0.76321 v5,v5c,v5x -0.36596 0.32813 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59168 v5,v5c,v5x 0.19304 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839903 -3.4839903 -3.4792823 -3.4792823 -3.4735886 :EIG00006: -3.4725734 -2.0987500 -2.0986834 -2.0978306 -2.0978021 :EIG00011: -2.0977033 -2.0977033 -2.0976494 -2.0976494 -2.0964492 :EIG00016: -2.0964416 -2.0871871 -2.0825874 -1.3187246 -1.2843361 :EIG00021: -0.7668551 -0.7668551 -0.7626354 -0.7591133 -0.7591133 :EIG00026: -0.7488170 -0.4059983 -0.3169440 0.0157131 0.0183703 :EIG00031: 0.0183703 0.0392257 0.1087523 0.1087523 0.1355196 :EIG00036: 0.1761041 0.2071824 0.2071824 0.2522020 0.2773622 :EIG00041: 0.2773622 0.3555757 0.3924882 0.3947212 0.4220670 :EIG00046: 0.4220670 0.4385706 0.5191986 0.6254232 0.6254232 :EIG00051: 0.6770408 0.6781946 0.7129088 0.7231271 0.8581941 :EIG00056: 0.8864026 0.9142041 0.9265466 0.9313884 0.9534353 :EIG00061: 0.9534353 0.9553780 0.9752534 0.9752534 1.0668648 :EIG00066: 1.0668648 1.0899679 1.1743866 1.2648517 1.2648517 :EIG00071: 1.2708076 1.3248699 1.4000554 1.4472380 1.4521874 :EIG00076: 1.4521874 1.4640857 1.4640857 1.5429032 1.6149893 :EIG00081: 1.6231883 1.7366613 1.7366613 1.7552119 1.8074547 :EIG00086: 1.8136851 1.8136851 1.8223169 1.8752573 1.9959750 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200510 0.240736 2.00000000 :BAN00039: 39 0.215368 0.297385 2.00000000 :BAN00040: 40 0.234269 0.297385 2.00000000 :BAN00041: 41 0.266966 0.324179 2.00000000 :BAN00042: 42 0.298012 0.357251 2.00000000 :BAN00043: 43 0.304797 0.394719 2.00000000 :BAN00044: 44 0.304797 0.399343 2.00000000 :BAN00045: 45 0.357180 0.422246 1.93194629 :BAN00046: 46 0.358398 0.422246 1.90229423 :BAN00047: 47 0.378845 0.521194 0.08613683 :BAN00048: 48 0.378845 0.534041 0.07962265 :BAN00049: 49 0.464188 0.625423 0.00000000 :BAN00050: 50 0.464188 0.625423 0.00000000 :BAN00051: 51 0.662057 0.781305 0.00000000 :BAN00052: 52 0.678195 0.807567 0.00000000 :BAN00053: 53 0.712909 0.835170 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90427 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50321 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1892 0.0270 2.1228 4.3116 0.0000 1.3040 1.2689 1.1720 2.4443 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2145 6.1150 0.3390 0.0208 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.810455 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611610.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5225 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5998 0.2168 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.762891 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810364 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496646 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616725 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.163945287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379422408 Ry :2S 001: 2S -59.303915216 Ry :2PP001: 2P* -51.006111165 Ry :2P 001: 2P -50.088689688 Ry :3S 001: 3S -5.972425078 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.033 0.000 0.000 -605.033 :1S 002: 1S -860.201181686 Ry :2S 002: 2S -108.334280696 Ry :2PP002: 2P* -96.690737849 Ry :2P 002: 2P -94.003466054 Ry :3S 002: 3S -13.091611426 Ry :3PP002: 3P* -9.180582479 Ry :3P 002: 3P -8.811543066 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.699 0.000 0.000 143.699 :1S 003: 1S -1169.979286129 Ry :2S 003: 2S -157.590093958 Ry :2PP003: 2P* -143.328331313 Ry :2P 003: 2P -138.300323782 Ry :3S 003: 3S -23.588792144 Ry :3PP003: 3P* -18.410013773 Ry :3P 003: 3P -17.639245665 Ry :3DD003: 3D* -8.552418728 Ry :3D 003: 3D -8.417922889 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733323699 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950090 0.000000 14883.125964 14889.076054 :RTO002: 2 38.925942 0.000000 34991.547639 35030.473581 :RTO003: 3 135.807764 0.000000 59854.015181 59989.822945 :RTO004: 4 23.398923 0.000000 439.210880 462.609803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1858962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0530053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175497 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526297 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002781 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000128 :DIS : CHARGE DISTANCE ( 0.0003877 for atom 1 spin 1) 0.0001724 :BIG check (qbig,qrms,qtot) 0.129D-03 0.169D-03 0.172D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15037 DISTAN 0.0001014 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0001023 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 0.9592 Expected 0.0379 Next 0.0219 All 0.9559 :INFO : Bounds 0.110D+00 0.200D+00 0.457D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.278 RED 0.959 PRED 0.038 NEXT 0.022 :INFO : DMIXM and Projections 0.110D+00 0.219D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.141D-03 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.484D-03 |PRATT|= 0.491D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178378 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721529 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.008 0.000 0.000 176.008 partial forces :FOR003: 3.ATOM 1.725 0.000 0.000 1.725 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.008 partial forces :FCA003: 3.ATOM 0.000 0.000 1.725 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.008000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.725000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.72937 *10**21 V / m**2 V20 TOT/SRF= 0.63165 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36468 0.00000 0.00000 -0.36468 0.00000 0.00000 0.00000 -0.36468 0.00000 0.00000 -0.36468 0.00000 0.00000 0.00000 0.72937 0.00000 0.00000 0.72937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.79641 *10**21 V / m**2 V20 TOT/SRF= -2.42176 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39820 0.00000 0.00000 1.39820 0.00000 0.00000 0.00000 1.39820 0.00000 0.00000 1.39820 0.00000 0.00000 0.00000 -2.79641 0.00000 0.00000 -2.79641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.83407 *10**21 V / m**2 V20 TOT/SRF= -1.58835 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91704 0.00000 0.00000 0.91704 0.00000 0.00000 0.00000 0.91704 0.00000 0.00000 0.91704 0.00000 0.00000 0.00000 -1.83407 0.00000 0.00000 -1.83407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68024 *10**21 V / m**2 V20 TOT/SRF= 1.45513 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 1.68024 0.00000 0.00000 1.68024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.831 0.000 0.000 780.831 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.075 0.000 0.000 -142.075 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637998E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637998E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171145E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171145E-01 :DEN : DENSITY INTEGRALS = -11403.530658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45187 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21508 -0.45187 -0.76321 v5,v5c,v5x -0.36597 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59168 v5,v5c,v5x 0.19304 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839843 -3.4839843 -3.4792763 -3.4792763 -3.4735894 :EIG00006: -3.4725741 -2.0987532 -2.0986866 -2.0978339 -2.0978053 :EIG00011: -2.0977065 -2.0977065 -2.0976526 -2.0976526 -2.0964524 :EIG00016: -2.0964449 -2.0871921 -2.0825924 -1.3187328 -1.2843445 :EIG00021: -0.7668607 -0.7668607 -0.7626392 -0.7591189 -0.7591189 :EIG00026: -0.7488208 -0.4059933 -0.3169422 0.0157061 0.0183624 :EIG00031: 0.0183624 0.0392174 0.1087443 0.1087443 0.1355220 :EIG00036: 0.1761103 0.2071872 0.2071872 0.2522120 0.2773673 :EIG00041: 0.2773673 0.3555791 0.3924892 0.3947300 0.4220718 :EIG00046: 0.4220718 0.4385786 0.5191980 0.6254233 0.6254233 :EIG00051: 0.6770389 0.6781950 0.7129070 0.7231326 0.8581915 :EIG00056: 0.8863967 0.9141997 0.9265411 0.9313916 0.9534367 :EIG00061: 0.9534367 0.9553753 0.9752523 0.9752523 1.0668625 :EIG00066: 1.0668625 1.0899678 1.1743865 1.2648501 1.2648501 :EIG00071: 1.2708073 1.3248669 1.4000589 1.4472416 1.4521912 :EIG00076: 1.4521912 1.4640830 1.4640830 1.5429095 1.6149899 :EIG00081: 1.6231890 1.7366619 1.7366619 1.7552098 1.8074536 :EIG00086: 1.8136846 1.8136846 1.8223147 1.8752590 1.9959732 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200516 0.240741 2.00000000 :BAN00039: 39 0.215373 0.297392 2.00000000 :BAN00040: 40 0.234274 0.297392 2.00000000 :BAN00041: 41 0.266971 0.324187 2.00000000 :BAN00042: 42 0.298019 0.357254 2.00000000 :BAN00043: 43 0.304797 0.394728 2.00000000 :BAN00044: 44 0.304797 0.399344 2.00000000 :BAN00045: 45 0.357183 0.422251 1.93194454 :BAN00046: 46 0.358401 0.422251 1.90229187 :BAN00047: 47 0.378849 0.521195 0.08614047 :BAN00048: 48 0.378849 0.534042 0.07962312 :BAN00049: 49 0.464194 0.625423 0.00000000 :BAN00050: 50 0.464194 0.625423 0.00000000 :BAN00051: 51 0.662054 0.781305 0.00000000 :BAN00052: 52 0.678195 0.807567 0.00000000 :BAN00053: 53 0.712907 0.835171 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90428 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1892 0.0270 2.1228 4.3116 0.0000 1.3040 1.2689 1.1720 2.4443 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2145 6.1149 0.3390 0.0208 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.808417 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5999 0.2168 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.763185 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8490 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810563 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496651 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8237 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616700 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164035548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379428857 Ry :2S 001: 2S -59.303923350 Ry :2PP001: 2P* -51.006119316 Ry :2P 001: 2P -50.088697833 Ry :3S 001: 3S -5.972422122 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.946 0.000 0.000 -604.946 :1S 002: 1S -860.201187892 Ry :2S 002: 2S -108.334285237 Ry :2PP002: 2P* -96.690742626 Ry :2P 002: 2P -94.003470801 Ry :3S 002: 3S -13.091614837 Ry :3PP002: 3P* -9.180585889 Ry :3P 002: 3P -8.811546464 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.792 0.000 0.000 143.792 :1S 003: 1S -1169.979292291 Ry :2S 003: 2S -157.590099843 Ry :2PP003: 2P* -143.328337251 Ry :2P 003: 2P -138.300329711 Ry :3S 003: 3S -23.588797478 Ry :3PP003: 3P* -18.410019114 Ry :3P 003: 3P -17.639250995 Ry :3DD003: 3D* -8.552424084 Ry :3D 003: 3D -8.417928241 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733334858 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949997 0.000000 14883.126100 14889.076097 :RTO002: 2 38.926003 0.000000 34991.547696 35030.473698 :RTO003: 3 135.807802 0.000000 59854.015169 59989.822971 :RTO004: 4 23.398936 0.000000 439.210884 462.609820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175653 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379603 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178378 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379702 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002488 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0003305 for atom 1 spin 1) 0.0001491 :BIG check (qbig,qrms,qtot) 0.110D-03 0.146D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15037 DISTAN 0.0000893 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000874 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 0.8672 Expected 0.0219 Next 0.0260 All 0.8560 :INFO : Bounds 0.128D+00 0.200D+00 0.385D+01 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 3.209 RED 0.867 PRED 0.022 NEXT 0.026 :INFO : DMIXM and Projections 0.128D+00 0.260D-01 :DIRP : |BROYD|= 0.403D-04 |PRATT|= 0.142D-03 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.490D-03 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379704 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.885 0.000 0.000 175.885 partial forces :FOR003: 3.ATOM 1.717 0.000 0.000 1.717 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.885 partial forces :FCA003: 3.ATOM 0.000 0.000 1.717 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.885000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.717000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40755E+00 :EFG001: EFG = 0.72999 *10**21 V / m**2 V20 TOT/SRF= 0.63219 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36500 0.00000 0.00000 -0.36500 0.00000 0.00000 0.00000 -0.36500 0.00000 0.00000 -0.36500 0.00000 0.00000 0.00000 0.72999 0.00000 0.00000 0.72999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19934E+00 :EFG002: EFG = -2.79634 *10**21 V / m**2 V20 TOT/SRF= -2.42170 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39817 0.00000 0.00000 1.39817 0.00000 0.00000 0.00000 1.39817 0.00000 0.00000 1.39817 0.00000 0.00000 0.00000 -2.79634 0.00000 0.00000 -2.79634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10442E+00 :EFG003: EFG = -1.83420 *10**21 V / m**2 V20 TOT/SRF= -1.58846 -0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91710 0.00000 0.00000 0.91710 0.00000 0.00000 0.00000 0.91710 0.00000 0.00000 0.91710 0.00000 0.00000 0.00000 -1.83420 0.00000 0.00000 -1.83420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.68024 *10**21 V / m**2 V20 TOT/SRF= 1.45513 0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 1.68024 0.00000 0.00000 1.68024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.798 0.000 0.000 780.798 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.134 0.000 0.000 -142.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4046235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434103E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3434103E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637995E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637995E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171143E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171143E-01 :DEN : DENSITY INTEGRALS = -11403.530352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45187 0.32812 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21508 -0.45187 -0.76321 v5,v5c,v5x -0.36597 0.32812 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78473 -0.59168 v5,v5c,v5x 0.19304 0.78473 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839833 -3.4839833 -3.4792753 -3.4792753 -3.4735902 :EIG00006: -3.4725750 -2.0987560 -2.0986893 -2.0978366 -2.0978081 :EIG00011: -2.0977093 -2.0977093 -2.0976554 -2.0976554 -2.0964552 :EIG00016: -2.0964476 -2.0871931 -2.0825933 -1.3187340 -1.2843457 :EIG00021: -0.7668618 -0.7668618 -0.7626398 -0.7591200 -0.7591200 :EIG00026: -0.7488214 -0.4059929 -0.3169427 0.0157050 0.0183613 :EIG00031: 0.0183613 0.0392161 0.1087431 0.1087431 0.1355221 :EIG00036: 0.1761114 0.2071878 0.2071878 0.2522141 0.2773679 :EIG00041: 0.2773679 0.3555795 0.3924890 0.3947318 0.4220726 :EIG00046: 0.4220726 0.4385801 0.5191975 0.6254226 0.6254226 :EIG00051: 0.6770383 0.6781949 0.7129064 0.7231336 0.8581909 :EIG00056: 0.8863954 0.9141985 0.9265398 0.9313922 0.9534370 :EIG00061: 0.9534370 0.9553748 0.9752521 0.9752521 1.0668619 :EIG00066: 1.0668619 1.0899677 1.1743865 1.2648496 1.2648496 :EIG00071: 1.2708068 1.3248662 1.4000593 1.4472421 1.4521921 :EIG00076: 1.4521921 1.4640823 1.4640823 1.5429107 1.6149899 :EIG00081: 1.6231893 1.7366620 1.7366620 1.7552095 1.8074533 :EIG00086: 1.8136843 1.8136843 1.8223142 1.8752592 1.9959727 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200517 0.240741 2.00000000 :BAN00039: 39 0.215374 0.297393 2.00000000 :BAN00040: 40 0.234274 0.297393 2.00000000 :BAN00041: 41 0.266972 0.324189 2.00000000 :BAN00042: 42 0.298021 0.357254 2.00000000 :BAN00043: 43 0.304797 0.394730 2.00000000 :BAN00044: 44 0.304797 0.399344 2.00000000 :BAN00045: 45 0.357183 0.422251 1.93194415 :BAN00046: 46 0.358401 0.422251 1.90229134 :BAN00047: 47 0.378849 0.521195 0.08614136 :BAN00048: 48 0.378849 0.534042 0.07962315 :BAN00049: 49 0.464194 0.625423 0.00000000 :BAN00050: 50 0.464194 0.625423 0.00000000 :BAN00051: 51 0.662053 0.781304 0.00000000 :BAN00052: 52 0.678195 0.807567 0.00000000 :BAN00053: 53 0.712906 0.835171 0.00000000 Energy to separate low and high energystates: -0.04885 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90428 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50322 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1892 0.0270 2.1228 4.3116 0.0000 1.3040 1.2689 1.1720 2.4443 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0743 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2145 6.1149 0.3390 0.0208 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.807856 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611710.0155 0.0104 0.5468 1.0648 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0999 -0.3334 0.0118 -0.5226 9.9589 -2.0976 0.0003 -2.0057 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1971 1.5999 0.2168 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.763266 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.810629 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496651 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1747 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616704 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164101222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379431999 Ry :2S 001: 2S -59.303926663 Ry :2PP001: 2P* -51.006122675 Ry :2P 001: 2P -50.088701187 Ry :3S 001: 3S -5.972421963 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.938 0.000 0.000 -604.938 :1S 002: 1S -860.201191496 Ry :2S 002: 2S -108.334288364 Ry :2PP002: 2P* -96.690745815 Ry :2P 002: 2P -94.003473981 Ry :3S 002: 3S -13.091617706 Ry :3PP002: 3P* -9.180588751 Ry :3P 002: 3P -8.811549322 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 143.842 0.000 0.000 143.842 :1S 003: 1S -1169.979293372 Ry :2S 003: 2S -157.590100877 Ry :2PP003: 2P* -143.328338294 Ry :2P 003: 2P -138.300330752 Ry :3S 003: 3S -23.588798426 Ry :3PP003: 3P* -18.410020064 Ry :3P 003: 3P -17.639251943 Ry :3DD003: 3D* -8.552425035 Ry :3D 003: 3D -8.417929191 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733336568 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949970 0.000000 14883.126150 14889.076120 :RTO002: 2 38.926047 0.000000 34991.547709 35030.473757 :RTO003: 3 135.807807 0.000000 59854.015163 59989.822970 :RTO004: 4 23.398938 0.000000 439.210885 462.609823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1859197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175718 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379608 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0526469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8178313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379704 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002370 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0003132 for atom 1 spin 1) 0.0001416 :BIG check (qbig,qrms,qtot) 0.104D-03 0.139D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15037 DISTAN 0.0000851 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000827 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 0.9497 Expected 0.0260 Next 0.1195 All 0.9473 :INFO : Bounds 0.135D+00 0.200D+00 0.837D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 3.263 RED 0.950 PRED 0.026 NEXT 0.119 :INFO : DMIXM and Projections 0.135D+00 0.119D+00 :DIRP : |BROYD|= 0.763D-03 |PRATT|= 0.145D-03 ANGLE= 19.9 DEGREES :DIRB : |BROYD|= 0.260D-02 |PRATT|= 0.491D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379736 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.860 0.000 0.000 175.860 partial forces :FOR003: 3.ATOM 1.708 0.000 0.000 1.708 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.860 partial forces :FCA003: 3.ATOM 0.000 0.000 1.708 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.860000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.708000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74091 *10**21 V / m**2 V20 TOT/SRF= 0.64165 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37046 0.00000 0.00000 -0.37046 0.00000 0.00000 0.00000 -0.37046 0.00000 0.00000 -0.37046 0.00000 0.00000 0.00000 0.74091 0.00000 0.00000 0.74091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79537 *10**21 V / m**2 V20 TOT/SRF= -2.42086 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39768 0.00000 0.00000 1.39768 0.00000 0.00000 0.00000 1.39768 0.00000 0.00000 1.39768 0.00000 0.00000 0.00000 -2.79537 0.00000 0.00000 -2.79537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83700 *10**21 V / m**2 V20 TOT/SRF= -1.59088 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91850 0.00000 0.00000 0.91850 0.00000 0.00000 0.00000 0.91850 0.00000 0.00000 0.91850 0.00000 0.00000 0.00000 -1.83700 0.00000 0.00000 -1.83700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68020 *10**21 V / m**2 V20 TOT/SRF= 1.45510 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 -0.84010 0.00000 0.00000 -0.84010 0.00000 0.00000 0.00000 1.68020 0.00000 0.00000 1.68020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.690 0.000 0.000 780.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.625 0.000 0.000 -142.625 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637941E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637941E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.525506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45179 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21500 -0.45179 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839530 -3.4839530 -3.4792452 -3.4792452 -3.4735896 :EIG00006: -3.4725744 -2.0988085 -2.0987418 -2.0978896 -2.0978611 :EIG00011: -2.0977621 -2.0977621 -2.0977082 -2.0977082 -2.0965080 :EIG00016: -2.0965004 -2.0872092 -2.0826094 -1.3187560 -1.2843680 :EIG00021: -0.7668806 -0.7668806 -0.7626505 -0.7591389 -0.7591389 :EIG00026: -0.7488320 -0.4059890 -0.3169543 0.0156847 0.0183399 :EIG00031: 0.0183399 0.0391926 0.1087216 0.1087216 0.1355248 :EIG00036: 0.1761341 0.2072037 0.2072037 0.2522581 0.2773800 :EIG00041: 0.2773800 0.3555973 0.3924943 0.3947730 0.4220924 :EIG00046: 0.4220924 0.4386177 0.5191907 0.6254156 0.6254156 :EIG00051: 0.6770300 0.6781908 0.7128978 0.7231534 0.8581805 :EIG00056: 0.8863738 0.9141775 0.9265187 0.9314045 0.9534409 :EIG00061: 0.9534409 0.9553637 0.9752478 0.9752478 1.0668510 :EIG00066: 1.0668510 1.0899677 1.1743861 1.2648397 1.2648397 :EIG00071: 1.2707983 1.3248533 1.4000682 1.4472493 1.4522074 :EIG00076: 1.4522074 1.4640696 1.4640696 1.5429308 1.6149909 :EIG00081: 1.6231927 1.7366637 1.7366637 1.7552042 1.8074471 :EIG00086: 1.8136769 1.8136769 1.8223051 1.8752648 1.9959627 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200536 0.240750 2.00000000 :BAN00039: 39 0.215389 0.297417 2.00000000 :BAN00040: 40 0.234286 0.297417 2.00000000 :BAN00041: 41 0.266987 0.324223 2.00000000 :BAN00042: 42 0.298051 0.357273 2.00000000 :BAN00043: 43 0.304793 0.394771 2.00000000 :BAN00044: 44 0.304793 0.399348 2.00000000 :BAN00045: 45 0.357199 0.422271 1.93192817 :BAN00046: 46 0.358414 0.422271 1.90227590 :BAN00047: 47 0.378870 0.521198 0.08615414 :BAN00048: 48 0.378870 0.534041 0.07962829 :BAN00049: 49 0.464219 0.625416 0.00000000 :BAN00050: 50 0.464219 0.625416 0.00000000 :BAN00051: 51 0.662040 0.781303 0.00000000 :BAN00052: 52 0.678191 0.807563 0.00000000 :BAN00053: 53 0.712898 0.835172 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50324 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053614 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1890 0.0270 2.1228 4.3116 0.0000 1.3040 1.2687 1.1719 2.4443 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3065 0.1845 0.3707 0.2146 6.1148 0.3390 0.0208 0.2564 :VZZ001: EFG INSIDE SPHERE 1 = 0.798884 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1786 1.611810.0155 0.0104 0.5469 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0786 0.1971 1.6000 0.2168 0.0566 0.3255 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.764968 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1401 0.1552 0.1146 0.1450 0.1673 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.811740 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1746 5.3888 0.0556 0.0098 0.1706 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.616700 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165079595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6743657432 = 26.244181704 sum_i Sigma_oo(i)*n(i)/2= 82.3599316472 *n/2= 82.3354441849 :EORB -0.685165953444 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379471319 Ry :2S 001: 2S -59.303965547 Ry :2PP001: 2P* -51.006162646 Ry :2P 001: 2P -50.088741043 Ry :3S 001: 3S -5.972404996 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.085 0.000 0.000 -605.085 :1S 002: 1S -860.201258393 Ry :2S 002: 2S -108.334346914 Ry :2PP002: 2P* -96.690805437 Ry :2P 002: 2P -94.003533459 Ry :3S 002: 3S -13.091672315 Ry :3PP002: 3P* -9.180643253 Ry :3P 002: 3P -8.811603748 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.265 0.000 0.000 144.265 :1S 003: 1S -1169.979309962 Ry :2S 003: 2S -157.590117083 Ry :2PP003: 2P* -143.328354564 Ry :2P 003: 2P -138.300347011 Ry :3S 003: 3S -23.588814086 Ry :3PP003: 3P* -18.410035732 Ry :3P 003: 3P -17.639267601 Ry :3DD003: 3D* -8.552440719 Ry :3D 003: 3D -8.417944872 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733364436 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949491 0.000000 14883.126971 14889.076463 :RTO002: 2 38.926932 0.000000 34991.547978 35030.474910 :RTO003: 3 135.807916 0.000000 59854.015075 59989.822991 :RTO004: 4 23.398960 0.000000 439.210893 462.609853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177156 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379736 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898116 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379736 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000023 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0000367 for atom 1 spin 1) 0.0000128 :BIG check (qbig,qrms,qtot) 0.122D-04 0.134D-04 0.128D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15039 DISTAN 0.0000137 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0000090 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 0.1377 Expected 0.1195 Next 0.6950 All 0.1145 :INFO : Bounds 0.270D+00 0.200D+00 0.144D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 3.184 RED 0.138 PRED 0.119 NEXT 0.695 :INFO : DMIXM and Projections 0.144D+00 0.695D+00 :DIRP : |BROYD|= 0.345D-04 |PRATT|= 0.243D-04 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.597D-04 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177136 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379734 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.721465 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.605 0.000 0.000 175.605 partial forces :FOR003: 3.ATOM 1.640 0.000 0.000 1.640 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.605 partial forces :FCA003: 3.ATOM 0.000 0.000 1.640 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.605000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.640000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74113 *10**21 V / m**2 V20 TOT/SRF= 0.64183 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37056 0.00000 0.00000 -0.37056 0.00000 0.00000 0.00000 -0.37056 0.00000 0.00000 -0.37056 0.00000 0.00000 0.00000 0.74113 0.00000 0.00000 0.74113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79545 *10**21 V / m**2 V20 TOT/SRF= -2.42093 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39772 0.00000 0.00000 1.39772 0.00000 0.00000 0.00000 1.39772 0.00000 0.00000 1.39772 0.00000 0.00000 0.00000 -2.79545 0.00000 0.00000 -2.79545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83713 *10**21 V / m**2 V20 TOT/SRF= -1.59100 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91857 0.00000 0.00000 0.91857 0.00000 0.00000 0.00000 0.91857 0.00000 0.00000 0.91857 0.00000 0.00000 0.00000 -1.83713 0.00000 0.00000 -1.83713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68022 *10**21 V / m**2 V20 TOT/SRF= 1.45512 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68022 0.00000 0.00000 1.68022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.546 0.000 0.000 780.546 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.692 0.000 0.000 -142.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048520E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048520E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637966E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637966E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.525252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45179 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21500 -0.45179 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839568 -3.4839568 -3.4792490 -3.4792490 -3.4735943 :EIG00006: -3.4725791 -2.0988065 -2.0987398 -2.0978876 -2.0978591 :EIG00011: -2.0977600 -2.0977600 -2.0977061 -2.0977061 -2.0965059 :EIG00016: -2.0964984 -2.0872106 -2.0826107 -1.3187590 -1.2843710 :EIG00021: -0.7668820 -0.7668820 -0.7626516 -0.7591403 -0.7591403 :EIG00026: -0.7488331 -0.4059868 -0.3169527 0.0156822 0.0183371 :EIG00031: 0.0183371 0.0391898 0.1087186 0.1087186 0.1355249 :EIG00036: 0.1761340 0.2072030 0.2072030 0.2522568 0.2773805 :EIG00041: 0.2773805 0.3555945 0.3924917 0.3947704 0.4220910 :EIG00046: 0.4220910 0.4386149 0.5191902 0.6254146 0.6254146 :EIG00051: 0.6770289 0.6781913 0.7128972 0.7231533 0.8581799 :EIG00056: 0.8863725 0.9141763 0.9265175 0.9314045 0.9534413 :EIG00061: 0.9534413 0.9553629 0.9752476 0.9752476 1.0668504 :EIG00066: 1.0668504 1.0899673 1.1743858 1.2648395 1.2648395 :EIG00071: 1.2707982 1.3248525 1.4000688 1.4472509 1.4522078 :EIG00076: 1.4522078 1.4640689 1.4640689 1.5429325 1.6149904 :EIG00081: 1.6231929 1.7366638 1.7366638 1.7552033 1.8074470 :EIG00086: 1.8136770 1.8136770 1.8223042 1.8752650 1.9959621 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200536 0.240750 2.00000000 :BAN00039: 39 0.215389 0.297418 2.00000000 :BAN00040: 40 0.234286 0.297418 2.00000000 :BAN00041: 41 0.266987 0.324221 2.00000000 :BAN00042: 42 0.298050 0.357270 2.00000000 :BAN00043: 43 0.304792 0.394768 2.00000000 :BAN00044: 44 0.304792 0.399345 2.00000000 :BAN00045: 45 0.357196 0.422270 1.93193121 :BAN00046: 46 0.358412 0.422270 1.90227766 :BAN00047: 47 0.378866 0.521197 0.08615601 :BAN00048: 48 0.378866 0.534041 0.07962756 :BAN00049: 49 0.464216 0.625415 0.00000000 :BAN00050: 50 0.464216 0.625415 0.00000000 :BAN00051: 51 0.662039 0.781302 0.00000000 :BAN00052: 52 0.678191 0.807564 0.00000000 :BAN00053: 53 0.712897 0.835172 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054780 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1160 0.3389 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.631797 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743740 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538049 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812360 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617034 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165481117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379475875 Ry :2S 001: 2S -59.303971890 Ry :2PP001: 2P* -51.006168812 Ry :2P 001: 2P -50.088747224 Ry :3S 001: 3S -5.972409462 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.007 0.000 0.000 -605.007 :1S 002: 1S -860.201255266 Ry :2S 002: 2S -108.334344167 Ry :2PP002: 2P* -96.690802620 Ry :2P 002: 2P -94.003530651 Ry :3S 002: 3S -13.091670260 Ry :3PP002: 3P* -9.180641196 Ry :3P 002: 3P -8.811601700 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.328 0.000 0.000 144.328 :1S 003: 1S -1169.979312046 Ry :2S 003: 2S -157.590119078 Ry :2PP003: 2P* -143.328356575 Ry :2P 003: 2P -138.300349019 Ry :3S 003: 3S -23.588815871 Ry :3PP003: 3P* -18.410037518 Ry :3P 003: 3P -17.639269381 Ry :3DD003: 3D* -8.552442505 Ry :3D 003: 3D -8.417946656 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733369065 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949037 0.000000 14883.127027 14889.076064 :RTO002: 2 38.930304 0.000000 34991.547913 35030.478217 :RTO003: 3 135.807766 0.000000 59854.015094 59989.822860 :RTO004: 4 23.398962 0.000000 439.210895 462.609857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378866 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177136 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379734 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004139 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000691 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000199 :DIS : CHARGE DISTANCE ( 0.0008798 for atom 1 spin 1) 0.0003457 :BIG check (qbig,qrms,qtot) 0.293D-03 0.345D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15043 DISTAN 0.0001840 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003330 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 27.7133 Expected 0.6950 Next 0.0213 All 33.9515 :INFO : Bounds 0.719D-01 0.200D+00 0.470D+01 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 3.269 RED 27.713 PRED 0.695 NEXT 0.021 :INFO : DMIXM and Projections 0.719D-01 0.213D-01 :DIRP : |BROYD|= 0.267D-04 |PRATT|= 0.167D-03 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.941D-04 |PRATT|= 0.102D-02 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379733 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.539 0.000 0.000 175.539 partial forces :FOR003: 3.ATOM 1.636 0.000 0.000 1.636 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.539 partial forces :FCA003: 3.ATOM 0.000 0.000 1.636 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.539000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.636000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74091 *10**21 V / m**2 V20 TOT/SRF= 0.64164 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37045 0.00000 0.00000 -0.37045 0.00000 0.00000 0.00000 -0.37045 0.00000 0.00000 -0.37045 0.00000 0.00000 0.00000 0.74091 0.00000 0.00000 0.74091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79544 *10**21 V / m**2 V20 TOT/SRF= -2.42092 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39772 0.00000 0.00000 1.39772 0.00000 0.00000 0.00000 1.39772 0.00000 0.00000 1.39772 0.00000 0.00000 0.00000 -2.79544 0.00000 0.00000 -2.79544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83705 *10**21 V / m**2 V20 TOT/SRF= -1.59093 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91852 0.00000 0.00000 0.91852 0.00000 0.00000 0.00000 0.91852 0.00000 0.00000 0.91852 0.00000 0.00000 0.00000 -1.83705 0.00000 0.00000 -1.83705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68021 *10**21 V / m**2 V20 TOT/SRF= 1.45510 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 -0.84011 0.00000 0.00000 -0.84011 0.00000 0.00000 0.00000 1.68021 0.00000 0.00000 1.68021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.614 0.000 0.000 780.614 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.623 0.000 0.000 -142.623 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435086E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637950E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637950E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.525413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45179 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21500 -0.45179 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839537 -3.4839537 -3.4792458 -3.4792458 -3.4735902 :EIG00006: -3.4725750 -2.0988067 -2.0987400 -2.0978878 -2.0978593 :EIG00011: -2.0977602 -2.0977602 -2.0977064 -2.0977064 -2.0965062 :EIG00016: -2.0964986 -2.0872105 -2.0826107 -1.3187586 -1.2843707 :EIG00021: -0.7668820 -0.7668820 -0.7626515 -0.7591402 -0.7591402 :EIG00026: -0.7488331 -0.4059871 -0.3169529 0.0156825 0.0183374 :EIG00031: 0.0183374 0.0391901 0.1087190 0.1087190 0.1355256 :EIG00036: 0.1761348 0.2072045 0.2072045 0.2522586 0.2773813 :EIG00041: 0.2773813 0.3555974 0.3924942 0.3947729 0.4220929 :EIG00046: 0.4220929 0.4386175 0.5191906 0.6254159 0.6254159 :EIG00051: 0.6770297 0.6781912 0.7128976 0.7231541 0.8581800 :EIG00056: 0.8863726 0.9141767 0.9265176 0.9314050 0.9534412 :EIG00061: 0.9534412 0.9553630 0.9752476 0.9752476 1.0668506 :EIG00066: 1.0668506 1.0899677 1.1743858 1.2648396 1.2648396 :EIG00071: 1.2707986 1.3248527 1.4000690 1.4472506 1.4522080 :EIG00076: 1.4522080 1.4640691 1.4640691 1.5429323 1.6149909 :EIG00081: 1.6231927 1.7366638 1.7366638 1.7552033 1.8074469 :EIG00086: 1.8136770 1.8136770 1.8223046 1.8752653 1.9959623 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200537 0.240751 2.00000000 :BAN00039: 39 0.215390 0.297418 2.00000000 :BAN00040: 40 0.234287 0.297418 2.00000000 :BAN00041: 41 0.266988 0.324223 2.00000000 :BAN00042: 42 0.298052 0.357273 2.00000000 :BAN00043: 43 0.304793 0.394771 2.00000000 :BAN00044: 44 0.304793 0.399348 2.00000000 :BAN00045: 45 0.357199 0.422272 1.93193146 :BAN00046: 46 0.358414 0.422272 1.90227967 :BAN00047: 47 0.378869 0.521198 0.08615799 :BAN00048: 48 0.378869 0.534041 0.07963088 :BAN00049: 49 0.464219 0.625416 0.00000000 :BAN00050: 50 0.464219 0.625416 0.00000000 :BAN00051: 51 0.662039 0.781303 0.00000000 :BAN00052: 52 0.678191 0.807564 0.00000000 :BAN00053: 53 0.712898 0.835172 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4438 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.632128 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818109 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743802 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538050 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812327 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617025 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165401275 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379473574 Ry :2S 001: 2S -59.303968130 Ry :2PP001: 2P* -51.006165222 Ry :2P 001: 2P -50.088743619 Ry :3S 001: 3S -5.972405810 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.045 0.000 0.000 -605.045 :1S 002: 1S -860.201256150 Ry :2S 002: 2S -108.334344777 Ry :2PP002: 2P* -96.690803279 Ry :2P 002: 2P -94.003531304 Ry :3S 002: 3S -13.091670469 Ry :3PP002: 3P* -9.180641410 Ry :3P 002: 3P -8.811601910 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.267 0.000 0.000 144.267 :1S 003: 1S -1169.979311668 Ry :2S 003: 2S -157.590118730 Ry :2PP003: 2P* -143.328356222 Ry :2P 003: 2P -138.300348667 Ry :3S 003: 3S -23.588815599 Ry :3PP003: 3P* -18.410037246 Ry :3P 003: 3P -17.639269112 Ry :3DD003: 3D* -8.552442234 Ry :3D 003: 3D -8.417946386 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733368020 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949035 0.000000 14883.127013 14889.076048 :RTO002: 2 38.930313 0.000000 34991.547959 35030.478272 :RTO003: 3 135.807769 0.000000 59854.015082 59989.822851 :RTO004: 4 23.398959 0.000000 439.210894 462.609853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1848171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538734 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378877 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527426 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379733 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000681 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000205 :DIS : CHARGE DISTANCE ( 0.0008574 for atom 1 spin 1) 0.0003384 :BIG check (qbig,qrms,qtot) 0.286D-03 0.337D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15040 DISTAN 0.0001828 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003283 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 0.9895 Expected 0.0213 Next 0.0186 All 0.9860 :INFO : Bounds 0.730D-01 0.200D+00 0.539D+01 0.730D-01 :DIRM : MEMORY 8/8 RESCALE 3.353 RED 0.989 PRED 0.021 NEXT 0.019 :INFO : DMIXM and Projections 0.730D-01 0.186D-01 :DIRP : |BROYD|= 0.241D-04 |PRATT|= 0.173D-03 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.602D-04 |PRATT|= 0.102D-02 ANGLE= 122.0 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177131 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379736 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.569 0.000 0.000 175.569 partial forces :FOR003: 3.ATOM 1.644 0.000 0.000 1.644 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.569 partial forces :FCA003: 3.ATOM 0.000 0.000 1.644 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.644000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74126 *10**21 V / m**2 V20 TOT/SRF= 0.64195 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37063 0.00000 0.00000 -0.37063 0.00000 0.00000 0.00000 -0.37063 0.00000 0.00000 -0.37063 0.00000 0.00000 0.00000 0.74126 0.00000 0.00000 0.74126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79555 *10**21 V / m**2 V20 TOT/SRF= -2.42102 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39778 0.00000 0.00000 1.39778 0.00000 0.00000 0.00000 1.39778 0.00000 0.00000 1.39778 0.00000 0.00000 0.00000 -2.79555 0.00000 0.00000 -2.79555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.83722 *10**21 V / m**2 V20 TOT/SRF= -1.59108 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91861 0.00000 0.00000 0.91861 0.00000 0.00000 0.00000 0.91861 0.00000 0.00000 0.91861 0.00000 0.00000 0.00000 -1.83722 0.00000 0.00000 -1.83722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68023 *10**21 V / m**2 V20 TOT/SRF= 1.45513 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 -0.84012 0.00000 0.00000 -0.84012 0.00000 0.00000 0.00000 1.68023 0.00000 0.00000 1.68023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.671 0.000 0.000 780.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.580 0.000 0.000 -142.580 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4048621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435114E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637962E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637962E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.525362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45179 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21500 -0.45179 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839555 -3.4839555 -3.4792477 -3.4792477 -3.4735930 :EIG00006: -3.4725778 -2.0988073 -2.0987407 -2.0978885 -2.0978599 :EIG00011: -2.0977609 -2.0977609 -2.0977070 -2.0977070 -2.0965068 :EIG00016: -2.0964992 -2.0872098 -2.0826100 -1.3187583 -1.2843703 :EIG00021: -0.7668813 -0.7668813 -0.7626510 -0.7591395 -0.7591395 :EIG00026: -0.7488326 -0.4059880 -0.3169535 0.0156828 0.0183378 :EIG00031: 0.0183378 0.0391905 0.1087193 0.1087193 0.1355248 :EIG00036: 0.1761338 0.2072030 0.2072030 0.2522570 0.2773800 :EIG00041: 0.2773800 0.3555953 0.3924926 0.3947712 0.4220913 :EIG00046: 0.4220913 0.4386158 0.5191904 0.6254150 0.6254150 :EIG00051: 0.6770294 0.6781910 0.7128977 0.7231532 0.8581802 :EIG00056: 0.8863732 0.9141769 0.9265182 0.9314043 0.9534411 :EIG00061: 0.9534411 0.9553629 0.9752478 0.9752478 1.0668508 :EIG00066: 1.0668508 1.0899675 1.1743857 1.2648395 1.2648395 :EIG00071: 1.2707983 1.3248529 1.4000685 1.4472503 1.4522074 :EIG00076: 1.4522074 1.4640691 1.4640691 1.5429315 1.6149906 :EIG00081: 1.6231925 1.7366637 1.7366637 1.7552034 1.8074469 :EIG00086: 1.8136768 1.8136768 1.8223046 1.8752650 1.9959622 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200536 0.240750 2.00000000 :BAN00039: 39 0.215389 0.297417 2.00000000 :BAN00040: 40 0.234286 0.297417 2.00000000 :BAN00041: 41 0.266986 0.324222 2.00000000 :BAN00042: 42 0.298050 0.357270 2.00000000 :BAN00043: 43 0.304792 0.394769 2.00000000 :BAN00044: 44 0.304792 0.399346 2.00000000 :BAN00045: 45 0.357197 0.422270 1.93193146 :BAN00046: 46 0.358412 0.422270 1.90227854 :BAN00047: 47 0.378867 0.521197 0.08615580 :BAN00048: 48 0.378867 0.534041 0.07962802 :BAN00049: 49 0.464217 0.625415 0.00000000 :BAN00050: 50 0.464217 0.625415 0.00000000 :BAN00051: 51 0.662040 0.781302 0.00000000 :BAN00052: 52 0.678191 0.807564 0.00000000 :BAN00053: 53 0.712898 0.835172 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1159 0.3390 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.631764 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743735 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538049 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812331 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617029 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165461803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379473800 Ry :2S 001: 2S -59.303969220 Ry :2PP001: 2P* -51.006166187 Ry :2P 001: 2P -50.088744596 Ry :3S 001: 3S -5.972407994 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.081 0.000 0.000 -605.081 :1S 002: 1S -860.201256204 Ry :2S 002: 2S -108.334345031 Ry :2PP002: 2P* -96.690803494 Ry :2P 002: 2P -94.003531525 Ry :3S 002: 3S -13.091671117 Ry :3PP002: 3P* -9.180642055 Ry :3P 002: 3P -8.811602560 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.230 0.000 0.000 144.230 :1S 003: 1S -1169.979310747 Ry :2S 003: 2S -157.590117876 Ry :2PP003: 2P* -143.328355354 Ry :2P 003: 2P -138.300347801 Ry :3S 003: 3S -23.588814887 Ry :3PP003: 3P* -18.410036532 Ry :3P 003: 3P -17.639268400 Ry :3DD003: 3D* -8.552441516 Ry :3D 003: 3D -8.417945668 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733367428 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949043 0.000000 14883.127006 14889.076049 :RTO002: 2 38.930323 0.000000 34991.547926 35030.478248 :RTO003: 3 135.807758 0.000000 59854.015088 59989.822846 :RTO004: 4 23.398958 0.000000 439.210894 462.609852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538861 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378864 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177131 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379736 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000693 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000206 :DIS : CHARGE DISTANCE ( 0.0008689 for atom 1 spin 1) 0.0003423 :BIG check (qbig,qrms,qtot) 0.290D-03 0.341D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15042 DISTAN 0.0001840 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003308 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 1.0071 Expected 0.0186 Next 0.0149 All 1.0076 :INFO : Bounds 0.724D-01 0.200D+00 0.669D+01 0.724D-01 :DIRM : MEMORY 8/8 RESCALE 3.446 RED 1.007 PRED 0.019 NEXT 0.015 :INFO : DMIXM and Projections 0.724D-01 0.149D-01 :DIRP : |BROYD|= 0.696D-04 |PRATT|= 0.177D-03 ANGLE= 121.2 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.102D-02 ANGLE= 116.4 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898185 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.590 0.000 0.000 175.590 partial forces :FOR003: 3.ATOM 1.650 0.000 0.000 1.650 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.590 partial forces :FCA003: 3.ATOM 0.000 0.000 1.650 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.590000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.650000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74248 *10**21 V / m**2 V20 TOT/SRF= 0.64301 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37124 0.00000 0.00000 -0.37124 0.00000 0.00000 0.00000 -0.37124 0.00000 0.00000 -0.37124 0.00000 0.00000 0.00000 0.74248 0.00000 0.00000 0.74248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79585 *10**21 V / m**2 V20 TOT/SRF= -2.42128 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39792 0.00000 0.00000 1.39792 0.00000 0.00000 0.00000 1.39792 0.00000 0.00000 1.39792 0.00000 0.00000 0.00000 -2.79585 0.00000 0.00000 -2.79585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.83772 *10**21 V / m**2 V20 TOT/SRF= -1.59152 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91886 0.00000 0.00000 0.91886 0.00000 0.00000 0.00000 0.91886 0.00000 0.00000 0.91886 0.00000 0.00000 0.00000 -1.83772 0.00000 0.00000 -1.83772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68030 *10**21 V / m**2 V20 TOT/SRF= 1.45518 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 -0.84015 0.00000 0.00000 -0.84015 0.00000 0.00000 0.00000 1.68030 0.00000 0.00000 1.68030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.885 0.000 0.000 780.885 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.398 0.000 0.000 -142.398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435240E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435240E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637992E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637992E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.525371 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45180 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21501 -0.45180 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839565 -3.4839565 -3.4792486 -3.4792486 -3.4735975 :EIG00006: -3.4725823 -2.0988096 -2.0987429 -2.0978907 -2.0978622 :EIG00011: -2.0977631 -2.0977631 -2.0977092 -2.0977092 -2.0965090 :EIG00016: -2.0965014 -2.0872084 -2.0826085 -1.3187574 -1.2843695 :EIG00021: -0.7668798 -0.7668798 -0.7626497 -0.7591380 -0.7591380 :EIG00026: -0.7488313 -0.4059904 -0.3169553 0.0156834 0.0183385 :EIG00031: 0.0183385 0.0391914 0.1087200 0.1087200 0.1355232 :EIG00036: 0.1761324 0.2072003 0.2072003 0.2522555 0.2773775 :EIG00041: 0.2773775 0.3555920 0.3924904 0.3947701 0.4220888 :EIG00046: 0.4220888 0.4386149 0.5191903 0.6254136 0.6254136 :EIG00051: 0.6770291 0.6781904 0.7128980 0.7231521 0.8581808 :EIG00056: 0.8863746 0.9141775 0.9265197 0.9314027 0.9534409 :EIG00061: 0.9534409 0.9553624 0.9752482 0.9752482 1.0668513 :EIG00066: 1.0668513 1.0899670 1.1743853 1.2648394 1.2648394 :EIG00071: 1.2707980 1.3248535 1.4000677 1.4472493 1.4522063 :EIG00076: 1.4522063 1.4640690 1.4640690 1.5429295 1.6149901 :EIG00081: 1.6231918 1.7366635 1.7366635 1.7552035 1.8074466 :EIG00086: 1.8136763 1.8136763 1.8223045 1.8752645 1.9959618 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200534 0.240748 2.00000000 :BAN00039: 39 0.215386 0.297415 2.00000000 :BAN00040: 40 0.234284 0.297415 2.00000000 :BAN00041: 41 0.266984 0.324220 2.00000000 :BAN00042: 42 0.298048 0.357267 2.00000000 :BAN00043: 43 0.304791 0.394768 2.00000000 :BAN00044: 44 0.304791 0.399344 2.00000000 :BAN00045: 45 0.357194 0.422268 1.93193592 :BAN00046: 46 0.358410 0.422268 1.90228262 :BAN00047: 47 0.378864 0.521196 0.08615561 :BAN00048: 48 0.378864 0.534040 0.07962586 :BAN00049: 49 0.464215 0.625414 0.00000000 :BAN00050: 50 0.464215 0.625414 0.00000000 :BAN00051: 51 0.662040 0.781302 0.00000000 :BAN00052: 52 0.678190 0.807564 0.00000000 :BAN00053: 53 0.712898 0.835172 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1160 0.3389 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.630622 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743680 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812340 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617025 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165556040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379470074 Ry :2S 001: 2S -59.303967326 Ry :2PP001: 2P* -51.006163997 Ry :2P 001: 2P -50.088742433 Ry :3S 001: 3S -5.972410046 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.216 0.000 0.000 -605.216 :1S 002: 1S -860.201257201 Ry :2S 002: 2S -108.334346389 Ry :2PP002: 2P* -96.690804775 Ry :2P 002: 2P -94.003532815 Ry :3S 002: 3S -13.091673373 Ry :3PP002: 3P* -9.180644305 Ry :3P 002: 3P -8.811604820 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.074 0.000 0.000 144.074 :1S 003: 1S -1169.979308227 Ry :2S 003: 2S -157.590115577 Ry :2PP003: 2P* -143.328353012 Ry :2P 003: 2P -138.300345466 Ry :3S 003: 3S -23.588813061 Ry :3PP003: 3P* -18.410034700 Ry :3P 003: 3P -17.639266579 Ry :3DD003: 3D* -8.552439671 Ry :3D 003: 3D -8.417943828 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733365461 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949061 0.000000 14883.126964 14889.076026 :RTO002: 2 38.930362 0.000000 34991.547856 35030.478218 :RTO003: 3 135.807734 0.000000 59854.015099 59989.822833 :RTO004: 4 23.398955 0.000000 439.210891 462.609846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378844 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000714 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0008782 for atom 1 spin 1) 0.0003452 :BIG check (qbig,qrms,qtot) 0.293D-03 0.344D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15045 DISTAN 0.0001870 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003339 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 1.0128 Expected 0.0149 Next 0.0131 All 1.0095 :INFO : Bounds 0.717D-01 0.200D+00 0.763D+01 0.717D-01 :DIRM : MEMORY 8/8 RESCALE 3.547 RED 1.013 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.717D-01 0.131D-01 :DIRP : |BROYD|= 0.402D-04 |PRATT|= 0.184D-03 ANGLE= 126.6 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.102D-02 ANGLE= 128.4 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898217 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725146 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.669 0.000 0.000 175.669 partial forces :FOR003: 3.ATOM 1.676 0.000 0.000 1.676 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.669 partial forces :FCA003: 3.ATOM 0.000 0.000 1.676 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.669000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.676000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74322 *10**21 V / m**2 V20 TOT/SRF= 0.64364 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37161 0.00000 0.00000 -0.37161 0.00000 0.00000 0.00000 -0.37161 0.00000 0.00000 -0.37161 0.00000 0.00000 0.00000 0.74322 0.00000 0.00000 0.74322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79584 *10**21 V / m**2 V20 TOT/SRF= -2.42127 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39792 0.00000 0.00000 1.39792 0.00000 0.00000 0.00000 1.39792 0.00000 0.00000 1.39792 0.00000 0.00000 0.00000 -2.79584 0.00000 0.00000 -2.79584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.83788 *10**21 V / m**2 V20 TOT/SRF= -1.59165 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91894 0.00000 0.00000 0.91894 0.00000 0.00000 0.00000 0.91894 0.00000 0.00000 0.91894 0.00000 0.00000 0.00000 -1.83788 0.00000 0.00000 -1.83788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68032 *10**21 V / m**2 V20 TOT/SRF= 1.45520 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68032 0.00000 0.00000 1.68032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.825 0.000 0.000 780.825 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.449 0.000 0.000 -142.449 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638015E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638015E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.525345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45180 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21500 -0.45180 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839565 -3.4839565 -3.4792486 -3.4792486 -3.4736006 :EIG00006: -3.4725854 -2.0988091 -2.0987424 -2.0978902 -2.0978617 :EIG00011: -2.0977626 -2.0977626 -2.0977087 -2.0977087 -2.0965085 :EIG00016: -2.0965009 -2.0872088 -2.0826090 -1.3187582 -1.2843704 :EIG00021: -0.7668803 -0.7668803 -0.7626500 -0.7591385 -0.7591385 :EIG00026: -0.7488317 -0.4059896 -0.3169548 0.0156828 0.0183378 :EIG00031: 0.0183378 0.0391906 0.1087192 0.1087192 0.1355230 :EIG00036: 0.1761330 0.2071999 0.2071999 0.2522563 0.2773776 :EIG00041: 0.2773776 0.3555901 0.3924888 0.3947706 0.4220882 :EIG00046: 0.4220882 0.4386154 0.5191902 0.6254131 0.6254131 :EIG00051: 0.6770284 0.6781905 0.7128974 0.7231527 0.8581806 :EIG00056: 0.8863741 0.9141770 0.9265193 0.9314025 0.9534412 :EIG00061: 0.9534412 0.9553621 0.9752481 0.9752481 1.0668510 :EIG00066: 1.0668510 1.0899666 1.1743853 1.2648394 1.2648394 :EIG00071: 1.2707979 1.3248531 1.4000682 1.4472499 1.4522065 :EIG00076: 1.4522065 1.4640688 1.4640688 1.5429302 1.6149897 :EIG00081: 1.6231919 1.7366636 1.7366636 1.7552036 1.8074466 :EIG00086: 1.8136763 1.8136763 1.8223040 1.8752642 1.9959615 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200535 0.240749 2.00000000 :BAN00039: 39 0.215386 0.297415 2.00000000 :BAN00040: 40 0.234284 0.297415 2.00000000 :BAN00041: 41 0.266984 0.324220 2.00000000 :BAN00042: 42 0.298047 0.357265 2.00000000 :BAN00043: 43 0.304790 0.394769 2.00000000 :BAN00044: 44 0.304790 0.399343 2.00000000 :BAN00045: 45 0.357193 0.422267 1.93193726 :BAN00046: 46 0.358409 0.422267 1.90228309 :BAN00047: 47 0.378863 0.521195 0.08615566 :BAN00048: 48 0.378863 0.534040 0.07962399 :BAN00049: 49 0.464215 0.625413 0.00000000 :BAN00050: 50 0.464215 0.625413 0.00000000 :BAN00051: 51 0.662040 0.781302 0.00000000 :BAN00052: 52 0.678190 0.807564 0.00000000 :BAN00053: 53 0.712897 0.835171 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1160 0.3389 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.629696 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743674 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812386 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617026 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165580951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379467743 Ry :2S 001: 2S -59.303966918 Ry :2PP001: 2P* -51.006163338 Ry :2P 001: 2P -50.088741796 Ry :3S 001: 3S -5.972411133 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.185 0.000 0.000 -605.185 :1S 002: 1S -860.201256062 Ry :2S 002: 2S -108.334345504 Ry :2PP002: 2P* -96.690803843 Ry :2P 002: 2P -94.003531889 Ry :3S 002: 3S -13.091672892 Ry :3PP002: 3P* -9.180643819 Ry :3P 002: 3P -8.811604338 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.118 0.000 0.000 144.118 :1S 003: 1S -1169.979308993 Ry :2S 003: 2S -157.590116321 Ry :2PP003: 2P* -143.328353759 Ry :2P 003: 2P -138.300346213 Ry :3S 003: 3S -23.588813742 Ry :3PP003: 3P* -18.410035380 Ry :3P 003: 3P -17.639267257 Ry :3DD003: 3D* -8.552440350 Ry :3D 003: 3D -8.417944505 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733366729 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949059 0.000000 14883.126950 14889.076009 :RTO002: 2 38.930350 0.000000 34991.547805 35030.478156 :RTO003: 3 135.807739 0.000000 59854.015115 59989.822854 :RTO004: 4 23.398957 0.000000 439.210892 462.609848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172942 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378842 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966366 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898217 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379742 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008883 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000717 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000205 :DIS : CHARGE DISTANCE ( 0.0008883 for atom 1 spin 1) 0.0003484 :BIG check (qbig,qrms,qtot) 0.296D-03 0.347D-03 0.348D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001890 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003374 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 1.0106 Expected 0.0131 Next 0.0128 All 1.0105 :INFO : Bounds 0.710D-01 0.200D+00 0.779D+01 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 3.648 RED 1.011 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.710D-01 0.128D-01 :DIRP : |BROYD|= 0.104D-04 |PRATT|= 0.189D-03 ANGLE= 45.8 DEGREES :DIRB : |BROYD|= 0.372D-04 |PRATT|= 0.102D-02 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.640 0.000 0.000 175.640 partial forces :FOR003: 3.ATOM 1.669 0.000 0.000 1.669 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.640 partial forces :FCA003: 3.ATOM 0.000 0.000 1.669 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.640000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.669000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74292 *10**21 V / m**2 V20 TOT/SRF= 0.64338 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37146 0.00000 0.00000 -0.37146 0.00000 0.00000 0.00000 -0.37146 0.00000 0.00000 -0.37146 0.00000 0.00000 0.00000 0.74292 0.00000 0.00000 0.74292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79584 *10**21 V / m**2 V20 TOT/SRF= -2.42127 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39792 0.00000 0.00000 1.39792 0.00000 0.00000 0.00000 1.39792 0.00000 0.00000 1.39792 0.00000 0.00000 0.00000 -2.79584 0.00000 0.00000 -2.79584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.83788 *10**21 V / m**2 V20 TOT/SRF= -1.59165 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91894 0.00000 0.00000 0.91894 0.00000 0.00000 0.00000 0.91894 0.00000 0.00000 0.91894 0.00000 0.00000 0.00000 -1.83788 0.00000 0.00000 -1.83788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68032 *10**21 V / m**2 V20 TOT/SRF= 1.45520 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68032 0.00000 0.00000 1.68032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.863 0.000 0.000 780.863 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.429 0.000 0.000 -142.429 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435281E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435281E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638010E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171111E-01 :DEN : DENSITY INTEGRALS = -11403.525326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45180 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21501 -0.45180 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839567 -3.4839567 -3.4792488 -3.4792488 -3.4735994 :EIG00006: -3.4725842 -2.0988101 -2.0987434 -2.0978912 -2.0978627 :EIG00011: -2.0977636 -2.0977636 -2.0977097 -2.0977097 -2.0965095 :EIG00016: -2.0965019 -2.0872085 -2.0826086 -1.3187577 -1.2843698 :EIG00021: -0.7668800 -0.7668800 -0.7626498 -0.7591382 -0.7591382 :EIG00026: -0.7488314 -0.4059903 -0.3169554 0.0156832 0.0183383 :EIG00031: 0.0183383 0.0391911 0.1087197 0.1087197 0.1355229 :EIG00036: 0.1761326 0.2071999 0.2071999 0.2522558 0.2773773 :EIG00041: 0.2773773 0.3555908 0.3924893 0.3947702 0.4220883 :EIG00046: 0.4220883 0.4386150 0.5191901 0.6254131 0.6254131 :EIG00051: 0.6770286 0.6781903 0.7128976 0.7231523 0.8581807 :EIG00056: 0.8863744 0.9141771 0.9265196 0.9314025 0.9534410 :EIG00061: 0.9534410 0.9553622 0.9752481 0.9752481 1.0668511 :EIG00066: 1.0668511 1.0899668 1.1743853 1.2648393 1.2648393 :EIG00071: 1.2707978 1.3248532 1.4000679 1.4472495 1.4522064 :EIG00076: 1.4522064 1.4640688 1.4640688 1.5429298 1.6149898 :EIG00081: 1.6231918 1.7366635 1.7366635 1.7552036 1.8074466 :EIG00086: 1.8136762 1.8136762 1.8223042 1.8752643 1.9959615 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200534 0.240748 2.00000000 :BAN00039: 39 0.215386 0.297415 2.00000000 :BAN00040: 40 0.234284 0.297415 2.00000000 :BAN00041: 41 0.266984 0.324220 2.00000000 :BAN00042: 42 0.298047 0.357266 2.00000000 :BAN00043: 43 0.304790 0.394768 2.00000000 :BAN00044: 44 0.304790 0.399343 2.00000000 :BAN00045: 45 0.357193 0.422267 1.93193667 :BAN00046: 46 0.358409 0.422267 1.90228286 :BAN00047: 47 0.378863 0.521195 0.08615564 :BAN00048: 48 0.378863 0.534040 0.07962483 :BAN00049: 49 0.464215 0.625413 0.00000000 :BAN00050: 50 0.464215 0.625413 0.00000000 :BAN00051: 51 0.662040 0.781302 0.00000000 :BAN00052: 52 0.678190 0.807564 0.00000000 :BAN00053: 53 0.712898 0.835171 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1160 0.3389 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.630087 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818105 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743676 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812379 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617027 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165589390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379468338 Ry :2S 001: 2S -59.303966897 Ry :2PP001: 2P* -51.006163393 Ry :2P 001: 2P -50.088741844 Ry :3S 001: 3S -5.972410827 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.207 0.000 0.000 -605.207 :1S 002: 1S -860.201257094 Ry :2S 002: 2S -108.334346509 Ry :2PP002: 2P* -96.690804850 Ry :2P 002: 2P -94.003532897 Ry :3S 002: 3S -13.091673906 Ry :3PP002: 3P* -9.180644831 Ry :3P 002: 3P -8.811605350 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.101 0.000 0.000 144.101 :1S 003: 1S -1169.979308459 Ry :2S 003: 2S -157.590115821 Ry :2PP003: 2P* -143.328353252 Ry :2P 003: 2P -138.300345707 Ry :3S 003: 3S -23.588813320 Ry :3PP003: 3P* -18.410034958 Ry :3P 003: 3P -17.639266836 Ry :3DD003: 3D* -8.552439926 Ry :3D 003: 3D -8.417944082 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733365951 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949059 0.000000 14883.126955 14889.076014 :RTO002: 2 38.930368 0.000000 34991.547813 35030.478181 :RTO003: 3 135.807736 0.000000 59854.015110 59989.822846 :RTO004: 4 23.398956 0.000000 439.210891 462.609847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539034 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172964 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966364 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000718 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000209 :DIS : CHARGE DISTANCE ( 0.0008839 for atom 1 spin 1) 0.0003466 :BIG check (qbig,qrms,qtot) 0.295D-03 0.345D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001883 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003359 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 0.9960 Expected 0.0128 Next 0.0130 All 0.9957 :INFO : Bounds 0.713D-01 0.200D+00 0.770D+01 0.713D-01 :DIRM : MEMORY 8/8 RESCALE 3.760 RED 0.996 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.713D-01 0.130D-01 :DIRP : |BROYD|= 0.111D-04 |PRATT|= 0.195D-03 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.411D-04 |PRATT|= 0.102D-02 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.656 0.000 0.000 175.656 partial forces :FOR003: 3.ATOM 1.672 0.000 0.000 1.672 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.656 partial forces :FCA003: 3.ATOM 0.000 0.000 1.672 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.656000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.672000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE296:296. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74231 *10**21 V / m**2 V20 TOT/SRF= 0.64286 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37115 0.00000 0.00000 -0.37115 0.00000 0.00000 0.00000 -0.37115 0.00000 0.00000 -0.37115 0.00000 0.00000 0.00000 0.74231 0.00000 0.00000 0.74231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79576 *10**21 V / m**2 V20 TOT/SRF= -2.42120 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39788 0.00000 0.00000 1.39788 0.00000 0.00000 0.00000 1.39788 0.00000 0.00000 1.39788 0.00000 0.00000 0.00000 -2.79576 0.00000 0.00000 -2.79576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.83790 *10**21 V / m**2 V20 TOT/SRF= -1.59167 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91895 0.00000 0.00000 0.91895 0.00000 0.00000 0.00000 0.91895 0.00000 0.00000 0.91895 0.00000 0.00000 0.00000 -1.83790 0.00000 0.00000 -1.83790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68032 *10**21 V / m**2 V20 TOT/SRF= 1.45520 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68032 0.00000 0.00000 1.68032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.879 0.000 0.000 780.879 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.457 0.000 0.000 -142.457 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435273E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435273E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638009E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638009E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :DEN : DENSITY INTEGRALS = -11403.525244 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45180 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21501 -0.45180 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839572 -3.4839572 -3.4792493 -3.4792493 -3.4735975 :EIG00006: -3.4725823 -2.0988121 -2.0987454 -2.0978932 -2.0978647 :EIG00011: -2.0977656 -2.0977656 -2.0977117 -2.0977117 -2.0965115 :EIG00016: -2.0965039 -2.0872082 -2.0826084 -1.3187570 -1.2843690 :EIG00021: -0.7668796 -0.7668796 -0.7626495 -0.7591379 -0.7591379 :EIG00026: -0.7488312 -0.4059912 -0.3169564 0.0156837 0.0183390 :EIG00031: 0.0183390 0.0391919 0.1087205 0.1087205 0.1355226 :EIG00036: 0.1761320 0.2071999 0.2071999 0.2522551 0.2773770 :EIG00041: 0.2773770 0.3555918 0.3924900 0.3947694 0.4220886 :EIG00046: 0.4220886 0.4386142 0.5191898 0.6254130 0.6254130 :EIG00051: 0.6770289 0.6781901 0.7128977 0.7231518 0.8581808 :EIG00056: 0.8863746 0.9141770 0.9265197 0.9314027 0.9534408 :EIG00061: 0.9534408 0.9553623 0.9752481 0.9752481 1.0668510 :EIG00066: 1.0668510 1.0899670 1.1743853 1.2648392 1.2648392 :EIG00071: 1.2707973 1.3248532 1.4000674 1.4472490 1.4522064 :EIG00076: 1.4522064 1.4640688 1.4640688 1.5429295 1.6149898 :EIG00081: 1.6231919 1.7366635 1.7366635 1.7552038 1.8074466 :EIG00086: 1.8136759 1.8136759 1.8223044 1.8752644 1.9959614 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200534 0.240748 2.00000000 :BAN00039: 39 0.215386 0.297415 2.00000000 :BAN00040: 40 0.234284 0.297415 2.00000000 :BAN00041: 41 0.266984 0.324219 2.00000000 :BAN00042: 42 0.298047 0.357267 2.00000000 :BAN00043: 43 0.304790 0.394768 2.00000000 :BAN00044: 44 0.304790 0.399344 2.00000000 :BAN00045: 45 0.357194 0.422267 1.93193537 :BAN00046: 46 0.358410 0.422267 1.90228211 :BAN00047: 47 0.378864 0.521195 0.08615598 :BAN00048: 48 0.378864 0.534040 0.07962654 :BAN00049: 49 0.464215 0.625413 0.00000000 :BAN00050: 50 0.464215 0.625413 0.00000000 :BAN00051: 51 0.662040 0.781302 0.00000000 :BAN00052: 52 0.678190 0.807563 0.00000000 :BAN00053: 53 0.712898 0.835171 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1160 0.3389 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.630851 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818110 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743712 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812382 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617032 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000009 :SUM : SUM OF EIGENVALUES = -100.165609436 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379469260 Ry :2S 001: 2S -59.303967096 Ry :2PP001: 2P* -51.006163683 Ry :2P 001: 2P -50.088742126 Ry :3S 001: 3S -5.972410524 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.216 0.000 0.000 -605.216 :1S 002: 1S -860.201258803 Ry :2S 002: 2S -108.334348318 Ry :2PP002: 2P* -96.690806637 Ry :2P 002: 2P -94.003534686 Ry :3S 002: 3S -13.091675950 Ry :3PP002: 3P* -9.180646869 Ry :3P 002: 3P -8.811607388 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.124 0.000 0.000 144.124 :1S 003: 1S -1169.979308056 Ry :2S 003: 2S -157.590115454 Ry :2PP003: 2P* -143.328352878 Ry :2P 003: 2P -138.300345334 Ry :3S 003: 3S -23.588813032 Ry :3PP003: 3P* -18.410034668 Ry :3P 003: 3P -17.639266548 Ry :3DD003: 3D* -8.552439633 Ry :3D 003: 3D -8.417943789 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733365055 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949055 0.000000 14883.126970 14889.076026 :RTO002: 2 38.930402 0.000000 34991.547806 35030.478208 :RTO003: 3 135.807736 0.000000 59854.015107 59989.822843 :RTO004: 4 23.398955 0.000000 439.210891 462.609846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378843 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99623 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379743 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008829 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000717 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000214 :DIS : CHARGE DISTANCE ( 0.0008829 for atom 1 spin 1) 0.0003449 :BIG check (qbig,qrms,qtot) 0.294D-03 0.344D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001874 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003346 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 0.9956 Expected 0.0130 Next 0.0130 All 0.9961 :INFO : Bounds 0.716D-01 0.200D+00 0.767D+01 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 3.892 RED 0.996 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.716D-01 0.130D-01 :DIRP : |BROYD|= 0.392D-05 |PRATT|= 0.202D-03 ANGLE= 128.8 DEGREES :DIRB : |BROYD|= 0.936D-05 |PRATT|= 0.102D-02 ANGLE= 130.6 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379744 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.663 0.000 0.000 175.663 partial forces :FOR003: 3.ATOM 1.667 0.000 0.000 1.667 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.663 partial forces :FCA003: 3.ATOM 0.000 0.000 1.667 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.663000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.667000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74239 *10**21 V / m**2 V20 TOT/SRF= 0.64293 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37119 0.00000 0.00000 -0.37119 0.00000 0.00000 0.00000 -0.37119 0.00000 0.00000 -0.37119 0.00000 0.00000 0.00000 0.74239 0.00000 0.00000 0.74239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79578 *10**21 V / m**2 V20 TOT/SRF= -2.42122 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39789 0.00000 0.00000 1.39789 0.00000 0.00000 0.00000 1.39789 0.00000 0.00000 1.39789 0.00000 0.00000 0.00000 -2.79578 0.00000 0.00000 -2.79578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.83792 *10**21 V / m**2 V20 TOT/SRF= -1.59168 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91896 0.00000 0.00000 0.91896 0.00000 0.00000 0.00000 0.91896 0.00000 0.00000 0.91896 0.00000 0.00000 0.00000 -1.83792 0.00000 0.00000 -1.83792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68032 *10**21 V / m**2 V20 TOT/SRF= 1.45520 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68032 0.00000 0.00000 1.68032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.882 0.000 0.000 780.882 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.452 0.000 0.000 -142.452 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049192E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435276E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435276E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638011E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638011E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :DEN : DENSITY INTEGRALS = -11403.525240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45180 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21501 -0.45180 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839573 -3.4839573 -3.4792495 -3.4792495 -3.4735980 :EIG00006: -3.4725828 -2.0988120 -2.0987454 -2.0978932 -2.0978647 :EIG00011: -2.0977655 -2.0977655 -2.0977117 -2.0977117 -2.0965114 :EIG00016: -2.0965039 -2.0872082 -2.0826083 -1.3187570 -1.2843691 :EIG00021: -0.7668796 -0.7668796 -0.7626495 -0.7591378 -0.7591378 :EIG00026: -0.7488311 -0.4059912 -0.3169564 0.0156837 0.0183390 :EIG00031: 0.0183390 0.0391918 0.1087204 0.1087204 0.1355226 :EIG00036: 0.1761319 0.2071998 0.2071998 0.2522550 0.2773769 :EIG00041: 0.2773769 0.3555915 0.3924898 0.3947693 0.4220884 :EIG00046: 0.4220884 0.4386141 0.5191897 0.6254129 0.6254129 :EIG00051: 0.6770289 0.6781901 0.7128977 0.7231517 0.8581808 :EIG00056: 0.8863747 0.9141770 0.9265198 0.9314026 0.9534408 :EIG00061: 0.9534408 0.9553623 0.9752482 0.9752482 1.0668510 :EIG00066: 1.0668510 1.0899670 1.1743853 1.2648392 1.2648392 :EIG00071: 1.2707973 1.3248532 1.4000674 1.4472491 1.4522064 :EIG00076: 1.4522064 1.4640688 1.4640688 1.5429295 1.6149897 :EIG00081: 1.6231919 1.7366635 1.7366635 1.7552038 1.8074466 :EIG00086: 1.8136759 1.8136759 1.8223043 1.8752644 1.9959614 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200534 0.240748 2.00000000 :BAN00039: 39 0.215386 0.297415 2.00000000 :BAN00040: 40 0.234283 0.297415 2.00000000 :BAN00041: 41 0.266983 0.324219 2.00000000 :BAN00042: 42 0.298047 0.357267 2.00000000 :BAN00043: 43 0.304790 0.394767 2.00000000 :BAN00044: 44 0.304790 0.399343 2.00000000 :BAN00045: 45 0.357194 0.422267 1.93193561 :BAN00046: 46 0.358409 0.422267 1.90228223 :BAN00047: 47 0.378864 0.521195 0.08615590 :BAN00048: 48 0.378864 0.534040 0.07962626 :BAN00049: 49 0.464214 0.625413 0.00000000 :BAN00050: 50 0.464214 0.625413 0.00000000 :BAN00051: 51 0.662040 0.781302 0.00000000 :BAN00052: 52 0.678190 0.807563 0.00000000 :BAN00053: 53 0.712898 0.835171 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1160 0.3389 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.630740 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818109 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743692 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812383 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617033 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165621910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379469213 Ry :2S 001: 2S -59.303967227 Ry :2PP001: 2P* -51.006163791 Ry :2P 001: 2P -50.088742236 Ry :3S 001: 3S -5.972410788 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.218 0.000 0.000 -605.218 :1S 002: 1S -860.201258720 Ry :2S 002: 2S -108.334348249 Ry :2PP002: 2P* -96.690806565 Ry :2P 002: 2P -94.003534614 Ry :3S 002: 3S -13.091675906 Ry :3PP002: 3P* -9.180646824 Ry :3P 002: 3P -8.811607344 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.119 0.000 0.000 144.119 :1S 003: 1S -1169.979308019 Ry :2S 003: 2S -157.590115421 Ry :2PP003: 2P* -143.328352844 Ry :2P 003: 2P -138.300345300 Ry :3S 003: 3S -23.588813004 Ry :3PP003: 3P* -18.410034640 Ry :3P 003: 3P -17.639266520 Ry :3DD003: 3D* -8.552439605 Ry :3D 003: 3D -8.417943762 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733365123 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949056 0.000000 14883.126969 14889.076026 :RTO002: 2 38.930401 0.000000 34991.547802 35030.478203 :RTO003: 3 135.807735 0.000000 59854.015108 59989.822843 :RTO004: 4 23.398955 0.000000 439.210891 462.609846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8172999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379744 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000719 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000213 :DIS : CHARGE DISTANCE ( 0.0008798 for atom 1 spin 1) 0.0003445 :BIG check (qbig,qrms,qtot) 0.293D-03 0.343D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001875 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003344 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 1.0001 Expected 0.0130 Next 0.0130 All 0.9994 :INFO : Bounds 0.716D-01 0.200D+00 0.767D+01 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 4.041 RED 1.000 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.716D-01 0.130D-01 :DIRP : |BROYD|= 0.327D-05 |PRATT|= 0.210D-03 ANGLE= 121.9 DEGREES :DIRB : |BROYD|= 0.592D-05 |PRATT|= 0.103D-02 ANGLE= 118.3 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1898225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379744 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725146 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.664 0.000 0.000 175.664 partial forces :FOR003: 3.ATOM 1.667 0.000 0.000 1.667 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.664 partial forces :FCA003: 3.ATOM 0.000 0.000 1.667 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.667000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40762E+00 :EFG001: EFG = 0.74243 *10**21 V / m**2 V20 TOT/SRF= 0.64297 -0.03335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37122 0.00000 0.00000 -0.37122 0.00000 0.00000 0.00000 -0.37122 0.00000 0.00000 -0.37122 0.00000 0.00000 0.00000 0.74243 0.00000 0.00000 0.74243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19932E+00 :EFG002: EFG = -2.79579 *10**21 V / m**2 V20 TOT/SRF= -2.42122 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39789 0.00000 0.00000 1.39789 0.00000 0.00000 0.00000 1.39789 0.00000 0.00000 1.39789 0.00000 0.00000 0.00000 -2.79579 0.00000 0.00000 -2.79579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10441E+00 :EFG003: EFG = -1.83794 *10**21 V / m**2 V20 TOT/SRF= -1.59170 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91897 0.00000 0.00000 0.91897 0.00000 0.00000 0.00000 0.91897 0.00000 0.00000 0.91897 0.00000 0.00000 0.00000 -1.83794 0.00000 0.00000 -1.83794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.68033 *10**21 V / m**2 V20 TOT/SRF= 1.45521 0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 -0.84016 0.00000 0.00000 -0.84016 0.00000 0.00000 0.00000 1.68033 0.00000 0.00000 1.68033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 780.889 0.000 0.000 780.889 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 142.444 0.000 0.000 -142.444 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4049210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3435283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638012E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4638012E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171110E-01 :DEN : DENSITY INTEGRALS = -11403.525241 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45180 0.32811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21501 -0.45180 -0.76321 v5,v5c,v5x -0.36598 0.32811 -0.69409 :VZERY:v0,v0c,v0x -0.70564 0.00000 -0.70564 v5,v5c,v5x -0.70564 0.00000 -0.70564 :VZERX:v0,v0c,v0x 0.19304 0.78472 -0.59168 v5,v5c,v5x 0.19304 0.78472 -0.59168 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4860 E(BOTTOM)= -3.522 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839573 -3.4839573 -3.4792494 -3.4792494 -3.4735981 :EIG00006: -3.4725829 -2.0988120 -2.0987454 -2.0978932 -2.0978647 :EIG00011: -2.0977655 -2.0977655 -2.0977116 -2.0977116 -2.0965114 :EIG00016: -2.0965039 -2.0872082 -2.0826083 -1.3187570 -1.2843691 :EIG00021: -0.7668796 -0.7668796 -0.7626495 -0.7591378 -0.7591378 :EIG00026: -0.7488311 -0.4059912 -0.3169564 0.0156837 0.0183389 :EIG00031: 0.0183389 0.0391918 0.1087204 0.1087204 0.1355226 :EIG00036: 0.1761319 0.2071997 0.2071997 0.2522550 0.2773768 :EIG00041: 0.2773768 0.3555915 0.3924898 0.3947693 0.4220884 :EIG00046: 0.4220884 0.4386141 0.5191898 0.6254128 0.6254128 :EIG00051: 0.6770288 0.6781900 0.7128977 0.7231517 0.8581808 :EIG00056: 0.8863747 0.9141771 0.9265198 0.9314026 0.9534408 :EIG00061: 0.9534408 0.9553623 0.9752482 0.9752482 1.0668510 :EIG00066: 1.0668510 1.0899670 1.1743852 1.2648392 1.2648392 :EIG00071: 1.2707974 1.3248532 1.4000674 1.4472491 1.4522063 :EIG00076: 1.4522063 1.4640688 1.4640688 1.5429295 1.6149897 :EIG00081: 1.6231919 1.7366635 1.7366635 1.7552038 1.8074465 :EIG00086: 1.8136759 1.8136759 1.8223043 1.8752644 1.9959614 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200534 0.240748 2.00000000 :BAN00039: 39 0.215386 0.297415 2.00000000 :BAN00040: 40 0.234283 0.297415 2.00000000 :BAN00041: 41 0.266983 0.324219 2.00000000 :BAN00042: 42 0.298047 0.357267 2.00000000 :BAN00043: 43 0.304790 0.394767 2.00000000 :BAN00044: 44 0.304790 0.399343 2.00000000 :BAN00045: 45 0.357194 0.422267 1.93193568 :BAN00046: 46 0.358409 0.422267 1.90228229 :BAN00047: 47 0.378864 0.521195 0.08615586 :BAN00048: 48 0.378864 0.534040 0.07962617 :BAN00049: 49 0.464214 0.625413 0.00000000 :BAN00050: 50 0.464214 0.625413 0.00000000 :BAN00051: 51 0.662040 0.781302 0.00000000 :BAN00052: 52 0.678190 0.807563 0.00000000 :BAN00053: 53 0.712898 0.835171 0.00000000 Energy to separate low and high energystates: -0.04887 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90430 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50297 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4344 6.1902 0.0269 2.1228 4.3116 0.0000 1.3078 1.2680 1.1705 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4395 0.0742 -0.3628 0.0062 -0.5885 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1160 0.3389 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.630703 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818109 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611310.0155 0.0104 0.5466 1.0647 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5227 9.9589 -2.0977 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5995 0.2169 0.0566 0.3254 0.0100 0.3383 :VZZ002: EFG INSIDE SPHERE 2 = -2.743694 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1497 0.0117 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0771 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0795 5.2656 -0.7641 0.0047 -0.8489 0.0009 -1.0811 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1146 0.1450 0.1674 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.812386 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2933 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1748 5.3888 0.0556 0.0098 0.1707 0.0026 0.1447 :VZZ004: EFG INSIDE SPHERE 4 = 1.617032 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.165622900 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379469263 Ry :2S 001: 2S -59.303967241 Ry :2PP001: 2P* -51.006163808 Ry :2P 001: 2P -50.088742253 Ry :3S 001: 3S -5.972410810 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 605.223 0.000 0.000 -605.223 :1S 002: 1S -860.201258644 Ry :2S 002: 2S -108.334348190 Ry :2PP002: 2P* -96.690806502 Ry :2P 002: 2P -94.003534552 Ry :3S 002: 3S -13.091675895 Ry :3PP002: 3P* -9.180646814 Ry :3P 002: 3P -8.811607334 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 144.113 0.000 0.000 144.113 :1S 003: 1S -1169.979307996 Ry :2S 003: 2S -157.590115402 Ry :2PP003: 2P* -143.328352825 Ry :2P 003: 2P -138.300345281 Ry :3S 003: 3S -23.588812998 Ry :3PP003: 3P* -18.410034634 Ry :3P 003: 3P -17.639266514 Ry :3DD003: 3D* -8.552439598 Ry :3D 003: 3D -8.417943755 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733365091 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949056 0.000000 14883.126976 14889.076032 :RTO002: 2 38.930401 0.000000 34991.547798 35030.478199 :RTO003: 3 135.807735 0.000000 59854.015110 59989.822844 :RTO004: 4 23.398955 0.000000 439.210891 462.609846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1847743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0538992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8173000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5378840 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1898225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379744 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004047 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000719 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000213 :DIS : CHARGE DISTANCE ( 0.0008798 for atom 1 spin 1) 0.0003444 :BIG check (qbig,qrms,qtot) 0.293D-03 0.343D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.15048 DISTAN 0.0001876 :CHARG: CLM CHARGE TOTAL 5.64585 DISTAN 0.0003345 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 1.0004 Expected 0.0130 Next 0.3252 All 1.0002 :INFO : Bounds 0.716D-01 0.200D+00 0.307D+00 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 4.406 RED 1.000 PRED 0.013 NEXT 0.325 :INFO : DMIXM and Projections 0.716D-01 0.325D+00 :DIRP : |BROYD|= 0.335D-02 |PRATT|= 0.229D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.809D-02 |PRATT|= 0.103D-02 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379682 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.725147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.666 0.000 0.000 175.666 partial forces :FOR003: 3.ATOM 1.669 0.000 0.000 1.669 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.666 partial forces :FCA003: 3.ATOM 0.000 0.000 1.669 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.666000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.669000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- SrFeAsF.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40765E+00 :EFG001: EFG = 0.66658 *10**21 V / m**2 V20 TOT/SRF= 0.57727 -0.03346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33329 0.00000 0.00000 -0.33329 0.00000 0.00000 0.00000 -0.33329 0.00000 0.00000 -0.33329 0.00000 0.00000 0.00000 0.66658 0.00000 0.00000 0.66658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.19927E+00 :EFG002: EFG = -2.78628 *10**21 V / m**2 V20 TOT/SRF= -2.41299 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.39314 0.00000 0.00000 1.39314 0.00000 0.00000 0.00000 1.39314 0.00000 0.00000 1.39314 0.00000 0.00000 0.00000 -2.78628 0.00000 0.00000 -2.78628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.10440E+00 :EFG003: EFG = -1.82553 *10**21 V / m**2 V20 TOT/SRF= -1.58096 -0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91276 0.00000 0.00000 0.91276 0.00000 0.00000 0.00000 0.91276 0.00000 0.00000 0.91276 0.00000 0.00000 0.00000 -1.82553 0.00000 0.00000 -1.82553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.54441E+00 :EFG004: EFG = 1.67856 *10**21 V / m**2 V20 TOT/SRF= 1.45368 0.05179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83928 0.00000 0.00000 -0.83928 0.00000 0.00000 0.00000 -0.83928 0.00000 0.00000 -0.83928 0.00000 0.00000 0.00000 1.67856 0.00000 0.00000 1.67856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 779.528 0.000 0.000 779.528 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 145.543 0.000 0.000 -145.543 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031282E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4031282E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4636778E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171084E-01 :DEN : DENSITY INTEGRALS = -11403.523346 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32816 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21501 -0.45174 -0.76327 v5,v5c,v5x -0.36594 0.32816 -0.69410 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78471 -0.59170 v5,v5c,v5x 0.19301 0.78471 -0.59170 ------- SrFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4855 E(BOTTOM)= -3.521 E(TOP)= -3.450 LOCAL ORBITAL :E2_0001: E( 2)= 0.3225 E(BOTTOM)= 0.080 E(TOP)= 0.565 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1110 E(BOTTOM)= -2.170 E(TOP)= -2.052 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.228 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.1390 E(BOTTOM)= -2.568 E(TOP)= -1.710 LOCAL ORBITAL :E1_0003: E( 1)= -0.7610 E(BOTTOM)= -1.428 E(TOP)= -0.094 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3370 E(BOTTOM)= -1.526 E(TOP)= -1.148 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 969LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4839033 -3.4839033 -3.4791957 -3.4791957 -3.4732643 :EIG00006: -3.4722490 -2.0989195 -2.0988529 -2.0980005 -2.0979720 :EIG00011: -2.0978748 -2.0978748 -2.0978210 -2.0978210 -2.0966211 :EIG00016: -2.0966135 -2.0872133 -2.0826140 -1.3187271 -1.2843370 :EIG00021: -0.7668847 -0.7668847 -0.7626547 -0.7591436 -0.7591436 :EIG00026: -0.7488349 -0.4060163 -0.3169946 0.0157057 0.0183674 :EIG00031: 0.0183674 0.0392180 0.1087522 0.1087522 0.1355541 :EIG00036: 0.1761330 0.2072954 0.2072954 0.2522727 0.2774227 :EIG00041: 0.2774227 0.3558088 0.3926500 0.3947909 0.4222048 :EIG00046: 0.4222048 0.4386369 0.5191800 0.6254615 0.6254615 :EIG00051: 0.6770777 0.6781832 0.7129132 0.7231513 0.8581782 :EIG00056: 0.8863655 0.9141678 0.9265054 0.9314586 0.9534285 :EIG00061: 0.9534285 0.9553834 0.9752435 0.9752435 1.0668412 :EIG00066: 1.0668412 1.0900026 1.1743926 1.2648308 1.2648308 :EIG00071: 1.2707876 1.3248468 1.4000559 1.4472307 1.4522322 :EIG00076: 1.4522322 1.4640686 1.4640686 1.5429471 1.6150141 :EIG00081: 1.6232087 1.7366677 1.7366677 1.7552094 1.8074477 :EIG00086: 1.8136697 1.8136697 1.8223300 1.8752923 1.9959680 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- SrFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.200539 0.240746 2.00000000 :BAN00039: 39 0.215460 0.297454 2.00000000 :BAN00040: 40 0.234323 0.297454 2.00000000 :BAN00041: 41 0.267021 0.324296 2.00000000 :BAN00042: 42 0.298157 0.357486 2.00000000 :BAN00043: 43 0.304850 0.394789 2.00000000 :BAN00044: 44 0.304850 0.399491 2.00000000 :BAN00045: 45 0.357362 0.422383 1.93174110 :BAN00046: 46 0.358557 0.422383 1.90217400 :BAN00047: 47 0.379048 0.521247 0.08622585 :BAN00048: 48 0.379048 0.534043 0.07985905 :BAN00049: 49 0.464314 0.625461 0.00000000 :BAN00050: 50 0.464314 0.625461 0.00000000 :BAN00051: 51 0.662048 0.781320 0.00000000 :BAN00052: 52 0.678183 0.807554 0.00000000 :BAN00053: 53 0.712913 0.835182 0.00000000 Energy to separate low and high energystates: -0.04884 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.90439 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.50306 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.053630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4344 6.1891 0.0269 2.1228 4.3116 0.0000 1.3071 1.2687 1.1710 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0898 -0.3765 6.0637 -3.4393 0.0742 -0.3628 0.0062 -0.5886 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3064 0.1843 0.3707 0.2145 6.1148 0.3391 0.0207 0.2566 :VZZ001: EFG INSIDE SPHERE 1 = 0.718493 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.818560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1787 1.611710.0155 0.0104 0.5468 1.0649 0.0000 2.0027 2.0053 2.0033 4.0042 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1000 -0.3334 0.0118 -0.5228 9.9589 -2.0978 0.0003 -2.0059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0787 0.1973 1.5999 0.2169 0.0566 0.3255 0.0100 0.3384 :VZZ002: EFG INSIDE SPHERE 2 = -2.748019 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.538114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9532 5.4208 0.1498 0.0118 1.8088 3.6120 0.0000 0.0188 0.0260 0.0278 0.0772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9198 -2.0796 5.2657 -0.7642 0.0047 -0.8489 0.0009 -1.0810 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0335 0.1402 0.1552 0.1147 0.1450 0.1675 0.0109 0.1193 :VZZ003: EFG INSIDE SPHERE 3 = -1.811595 UP TO R = 2.32000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.496629 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9766 5.4739 0.0307 0.0107 1.8132 3.6607 0.0000 0.0031 0.0075 0.0039 0.0161 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9700 -1.2932 0.0851 -0.8238 0.0209 -0.8944 0.0081 -0.9178 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0066 0.1749 5.3888 0.0556 0.0098 0.1708 0.0026 0.1448 :VZZ004: EFG INSIDE SPHERE 4 = 1.617141 UP TO R = 2.32000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -100.164025442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.6557722917 = 26.2413141923 sum_i Sigma_oo(i)*n(i)/2= 82.3418797057 *n/2= 82.339729961 :EORB -0.68852913815 ------- SrFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.379500981 Ry :2S 001: 2S -59.303905976 Ry :2PP001: 2P* -51.006115211 Ry :2P 001: 2P -50.088692527 Ry :3S 001: 3S -5.972259902 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 604.189 0.000 0.000 -604.189 :1S 002: 1S -860.201398514 Ry :2S 002: 2S -108.334477230 Ry :2PP002: 2P* -96.690937311 Ry :2P 002: 2P -94.003665126 Ry :3S 002: 3S -13.091787591 Ry :3PP002: 3P* -9.180758220 Ry :3P 002: 3P -8.811718366 Ry 3.ATOM Sr1 9 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 146.712 0.000 0.000 146.712 :1S 003: 1S -1169.979313079 Ry :2S 003: 2S -157.590119719 Ry :2PP003: 2P* -143.328357303 Ry :2P 003: 2P -138.300349737 Ry :3S 003: 3S -23.588816043 Ry :3PP003: 3P* -18.410037713 Ry :3P 003: 3P -17.639269575 Ry :3DD003: 3D* -8.552442765 Ry :3D 003: 3D -8.417946922 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.733339784 Ry ------- SrFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948405 0.000000 14883.126315 14889.074719 :RTO002: 2 38.932300 0.000000 34991.550280 35030.482581 :RTO003: 3 135.808143 0.000000 59854.013873 59989.822015 :RTO004: 4 23.398939 0.000000 439.210922 462.609861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 10.1860649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0527431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8177509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379510 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 212.00000 211.99621 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 10.1897932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379682 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000270 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0005180 for atom 1 spin 1) 0.0001928 :BIG check (qbig,qrms,qtot) 0.173D-03 0.195D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 22.14912 DISTAN 0.0001420 :CHARG: CLM CHARGE TOTAL 5.64586 DISTAN 0.0001285 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 0.6001 Expected 0.3252 Next 0.9490 All 0.4081 :INFO : Bounds 0.143D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.183 RED 0.600 PRED 0.325 NEXT 0.949 :INFO : DMIXM and Projections 0.105D+00 0.949D+00 :DIRP : |BROYD|= 0.534D-03 |PRATT|= 0.242D-03 ANGLE= 35.9 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.617D-03 ANGLE= 52.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 10.1897876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0529034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8175721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.5379664 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.4966644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 212.00000 212.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -27255.724867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.339 0.000 0.000 175.339 partial forces :FOR003: 3.ATOM 1.169 0.000 0.000 1.169 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.339 partial forces :FCA003: 3.ATOM 0.000 0.000 1.169 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.339000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 1.169000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces